#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002745.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_7002745
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         'C30 H26 N6 O7 S2 V2, 0.5(C H4 O)'
_chemical_formula_sum            'C30.5 H28 N6 O7.5 S2 V2'
_chemical_formula_weight         764.59
_chemical_name_systematic
'dimethoxo-μ-oxo-dioxobis[2-(5-phenylamino-[1,3,4]thiadiazol-2-yl)-phenolato]divanadium(V) methanol hemisolvate'
_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                102.100(10)
_cell_angle_beta                 96.852(8)
_cell_angle_gamma                119.640(19)
_cell_formula_units_Z            2
_cell_length_a                   11.8680(19)
_cell_length_b                   11.963(2)
_cell_length_c                   14.3202(9)
_cell_measurement_reflns_used    13797
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.8941
_cell_measurement_theta_min      3.7256
_cell_volume                     1667.3(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0323
_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)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4798
_reflns_number_total             5847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913653c.txt
_cod_data_source_block           3a_x_0.5_MeOH
_cod_original_formula_sum        'C30.50 H28 N6 O7.50 S2 V2'
_cod_database_code               7002745
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
C11 C 1.1798(2) 0.5806(2) 0.35481(14) 0.0241(5) Uani 1 1 d . . .
C12 C 1.0563(2) 0.5459(2) 0.37775(14) 0.0233(5) Uani 1 1 d . . .
C13 C 1.0332(2) 0.6496(2) 0.41652(14) 0.0243(5) Uani 1 1 d . . .
H13 H 0.9492 0.6257 0.4302 0.029 Uiso 1 1 calc R . .
C14 C 1.1290(2) 0.7833(2) 0.43487(15) 0.0318(5) Uani 1 1 d . . .
H14 H 1.1117 0.8516 0.4606 0.038 Uiso 1 1 calc R . .
C15 C 1.2515(3) 0.8174(2) 0.41523(16) 0.0328(5) Uani 1 1 d . . .
H15 H 1.3197 0.9100 0.4298 0.039 Uiso 1 1 calc R . .
C16 C 1.2764(2) 0.7177(2) 0.37433(15) 0.0288(5) Uani 1 1 d . . .
H16 H 1.3602 0.7434 0.3596 0.035 Uiso 1 1 calc R . .
C17 C 0.9567(2) 0.4040(2) 0.36071(14) 0.0223(4) Uani 1 1 d . . .
C18 C 0.7625(2) 0.1797(2) 0.33037(14) 0.0218(4) Uani 1 1 d . . .
C19 C 0.5168(2) 0.0502(2) 0.30257(15) 0.0230(5) Uani 1 1 d . . .
C21 C 0.6797(2) -0.1663(2) 0.11311(15) 0.0234(5) Uani 1 1 d . . .
C22 C 0.7443(2) -0.1178(2) 0.04138(15) 0.0232(5) Uani 1 1 d . . .
C23 C 0.6814(2) -0.1944(2) -0.06063(15) 0.0275(5) Uani 1 1 d . . .
H23 H 0.7250 -0.1612 -0.1090 0.033 Uiso 1 1 calc R . .
C24 C 0.5598(2) -0.3144(2) -0.09077(17) 0.0361(6) Uani 1 1 d . . .
H24 H 0.5202 -0.3643 -0.1591 0.043 Uiso 1 1 calc R . .
C25 C 0.4949(2) -0.3626(2) -0.02082(17) 0.0352(6) Uani 1 1 d . . .
H25 H 0.4098 -0.4452 -0.0413 0.042 Uiso 1 1 calc R . .
C26 C 0.5538(2) -0.2905(2) 0.07945(16) 0.0293(5) Uani 1 1 d . . .
H26 H 0.5083 -0.3256 0.1265 0.035 Uiso 1 1 calc R . .
C27 C 0.8683(2) 0.0154(2) 0.07414(15) 0.0221(4) Uani 1 1 d . . .
C28 C 1.0549(2) 0.2432(2) 0.10200(14) 0.0210(4) Uani 1 1 d . . .
C29 C 1.1475(2) 0.4303(2) 0.03101(15) 0.0232(5) Uani 1 1 d . . .
C31 C 1.4537(2) 0.4675(3) 0.35395(18) 0.0400(6) Uani 1 1 d . . .
H31A H 1.4673 0.5312 0.3167 0.060 Uiso 1 1 calc R . .
H31B H 1.5197 0.4414 0.3494 0.060 Uiso 1 1 calc R . .
H31C H 1.4649 0.5105 0.4235 0.060 Uiso 1 1 calc R . .
C41 C 0.8104(2) -0.1606(2) 0.41552(18) 0.0354(6) Uani 1 1 d . . .
H41A H 0.7120 -0.2134 0.3931 0.053 Uiso 1 1 calc R . .
H41B H 0.8385 -0.1452 0.4866 0.053 Uiso 1 1 calc R . .
H41C H 0.8452 -0.2105 0.3794 0.053 Uiso 1 1 calc R . .
C110 C 0.5030(2) 0.1471(2) 0.36809(16) 0.0288(5) Uani 1 1 d . . .
H110 H 0.5774 0.2202 0.4199 0.035 Uiso 1 1 calc R . .
C111 C 0.3787(2) 0.1326(2) 0.35457(18) 0.0333(5) Uani 1 1 d . . .
H111 H 0.3682 0.1979 0.3963 0.040 Uiso 1 1 calc R . .
C112 C 0.2690(2) 0.0237(3) 0.28073(18) 0.0376(6) Uani 1 1 d . . .
H112 H 0.1846 0.0160 0.2713 0.045 Uiso 1 1 calc R . .
C113 C 0.2824(2) -0.0745(2) 0.22027(17) 0.0337(5) Uani 1 1 d . . .
H113 H 0.2060 -0.1515 0.1723 0.040 Uiso 1 1 calc R . .
C114 C 0.4061(2) -0.0603(2) 0.23000(15) 0.0280(5) Uani 1 1 d . . .
H114 H 0.4157 -0.1256 0.1873 0.034 Uiso 1 1 calc R . .
C210 C 1.1130(2) 0.3572(2) -0.06985(15) 0.0276(5) Uani 1 1 d . . .
H210 H 1.0918 0.2667 -0.0888 0.033 Uiso 1 1 calc R . .
C211 C 1.1103(2) 0.4191(2) -0.14026(16) 0.0317(5) Uani 1 1 d . . .
H211 H 1.0851 0.3704 -0.2085 0.038 Uiso 1 1 calc R . .
C212 C 1.1446(2) 0.5530(2) -0.11169(17) 0.0342(5) Uani 1 1 d . . .
H212 H 1.1413 0.5948 -0.1606 0.041 Uiso 1 1 calc R . .
C213 C 1.1838(2) 0.6264(2) -0.01142(16) 0.0307(5) Uani 1 1 d . . .
H213 H 1.2109 0.7189 0.0075 0.037 Uiso 1 1 calc R . .
C214 C 1.1833(2) 0.5650(2) 0.05958(15) 0.0254(5) Uani 1 1 d . . .
H214 H 1.2070 0.6138 0.1276 0.030 Uiso 1 1 calc R . .
N11 N 0.98265(16) 0.30776(16) 0.34780(11) 0.0207(4) Uani 1 1 d . . .
N12 N 0.87344(16) 0.17965(16) 0.33063(11) 0.0203(4) Uani 1 1 d . . .
N13 N 0.64339(17) 0.06344(18) 0.31106(13) 0.0247(4) Uani 1 1 d D . .
N21 N 0.94662(16) 0.07800(16) 0.16524(12) 0.0201(4) Uani 1 1 d . . .
N22 N 1.05387(16) 0.20737(16) 0.18203(12) 0.0203(4) Uani 1 1 d . . .
N23 N 1.14621(17) 0.37104(18) 0.10578(13) 0.0236(4) Uani 1 1 d D . .
O4 O 1.08520(13) 0.15587(13) 0.34931(9) 0.0214(3) Uani 1 1 d . . .
O11 O 1.23875(14) 0.41396(14) 0.47027(10) 0.0279(3) Uani 1 1 d . . .
O12 O 1.20389(14) 0.48549(13) 0.31139(10) 0.0232(3) Uani 1 1 d . . .
O13 O 1.32160(14) 0.35007(15) 0.31357(10) 0.0274(3) Uani 1 1 d . . .
O21 O 0.94688(14) -0.11096(14) 0.24974(10) 0.0259(3) Uani 1 1 d . . .
O22 O 0.73018(14) -0.09679(14) 0.21057(10) 0.0236(3) Uani 1 1 d . . .
O23 O 0.86153(14) -0.03454(14) 0.39737(10) 0.0258(3) Uani 1 1 d . . .
S1 S 0.78748(5) 0.34128(5) 0.35384(4) 0.02418(14) Uani 1 1 d . . .
S2 S 0.92548(5) 0.11435(5) -0.00267(4) 0.02352(14) Uani 1 1 d . . .
V1 V 1.17748(3) 0.33102(3) 0.35338(2) 0.02104(11) Uani 1 1 d . . .
V2 V 0.91646(3) 0.00418(3) 0.29247(2) 0.02015(11) Uani 1 1 d . . .
H13N H 0.643(2) -0.0078(19) 0.2788(16) 0.040(7) Uiso 1 1 d D . .
H23N H 1.185(2) 0.4263(19) 0.1672(12) 0.023(6) Uiso 1 1 d D . .
C51 C 0.495(5) 0.000(4) -0.009(4) 0.101(6) Uani 0.50 1 d PDU A -1
H51A H 0.5809 0.0086 -0.0106 0.151 Uiso 0.50 1 calc PR A -1
H51B H 0.4778 -0.0064 0.0556 0.151 Uiso 0.50 1 calc PR A -1
H51C H 0.4979 0.0799 -0.0194 0.151 Uiso 0.50 1 calc PR A -1
O5 O 0.3901(8) -0.1181(7) -0.0848(6) 0.143(3) Uani 0.50 1 d PDU A -1
H5 H 0.3172 -0.1219 -0.0864 0.214 Uiso 0.50 1 calc PR A -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'
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 119.92(19) . . ?
O12 C11 C12 121.98(19) . . ?
C16 C11 C12 118.05(19) . . ?
C11 C12 C13 119.41(19) . . ?
C11 C12 C17 118.53(18) . . ?
C13 C12 C17 122.06(19) . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 118.8(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
N11 C17 C12 124.43(19) . . ?
N11 C17 S1 112.02(16) . . ?
C12 C17 S1 123.55(15) . . ?
N12 C18 N13 120.98(18) . . ?
N12 C18 S1 113.56(15) . . ?
N13 C18 S1 125.44(15) . . ?
C114 C19 N13 118.87(18) . . ?
C114 C19 C110 120.61(19) . . ?
N13 C19 C110 120.51(19) . . ?
O22 C21 C22 122.67(19) . . ?
O22 C21 C26 119.72(18) . . ?
C22 C21 C26 117.55(19) . . ?
C21 C22 C23 119.27(19) . . ?
C21 C22 C27 118.16(18) . . ?
C23 C22 C27 122.36(18) . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
N21 C27 C22 125.10(18) . . ?
N21 C27 S2 111.76(15) . . ?
C22 C27 S2 123.06(15) . . ?
N22 C28 N23 119.87(18) . . ?
N22 C28 S2 113.81(15) . . ?
N23 C28 S2 126.26(15) . . ?
C214 C29 N23 117.54(18) . . ?
C214 C29 C210 120.72(19) . . ?
N23 C29 C210 121.74(19) . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O13 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O23 C41 H41A 109.5 . . ?
O23 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O23 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C111 C110 C19 118.4(2) . . ?
C111 C110 H110 120.8 . . ?
C19 C110 H110 120.8 . . ?
C110 C111 C112 120.8(2) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C111 C112 C113 120.2(2) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C19 119.7(2) . . ?
C113 C114 H114 120.1 . . ?
C19 C114 H114 120.1 . . ?
C211 C210 C29 119.0(2) . . ?
C211 C210 H210 120.5 . . ?
C29 C210 H210 120.5 . . ?
C210 C211 C212 120.1(2) . . ?
C210 C211 H211 119.9 . . ?
C212 C211 H211 119.9 . . ?
C211 C212 C213 120.5(2) . . ?
C211 C212 H212 119.8 . . ?
C213 C212 H212 119.8 . . ?
C214 C213 C212 120.1(2) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C29 119.46(19) . . ?
C213 C214 H214 120.3 . . ?
C29 C214 H214 120.3 . . ?
C17 N11 N12 115.13(17) . . ?
C17 N11 V1 127.15(14) . . ?
N12 N11 V1 117.71(12) . . ?
C18 N12 N11 111.68(16) . . ?
C18 N12 V2 132.97(14) . . ?
N11 N12 V2 115.02(11) . . ?
C18 N13 C19 125.95(17) . . ?
C18 N13 H13N 112.6(16) . . ?
C19 N13 H13N 116.7(16) . . ?
C27 N21 N22 115.71(16) . . ?
C27 N21 V2 127.02(14) . . ?
N22 N21 V2 117.12(12) . . ?
C28 N22 N21 111.14(16) . . ?
C28 N22 V1 133.00(13) . . ?
N21 N22 V1 115.04(11) . . ?
C28 N23 C29 126.45(18) . . ?
C28 N23 H23N 112.0(14) . . ?
C29 N23 H23N 116.7(14) . . ?
V1 O4 V2 138.66(8) . . ?
C11 O12 V1 126.81(12) . . ?
C31 O13 V1 124.27(14) . . ?
C21 O22 V2 129.55(12) . . ?
C41 O23 V2 126.49(13) . . ?
C17 S1 C18 87.59(10) . . ?
C27 S2 C28 87.48(10) . . ?
O11 V1 O13 103.16(7) . . ?
O11 V1 O4 104.10(7) . . ?
O13 V1 O4 103.10(7) . . ?
O11 V1 O12 95.40(7) . . ?
O13 V1 O12 88.44(6) . . ?
O4 V1 O12 154.19(6) . . ?
O11 V1 N11 94.46(7) . . ?
O13 V1 N11 159.36(6) . . ?
O4 V1 N11 82.56(6) . . ?
O12 V1 N11 79.18(6) . . ?
O11 V1 N22 170.73(7) . . ?
O13 V1 N22 85.88(6) . . ?
O4 V1 N22 75.37(6) . . ?
O12 V1 N22 82.66(6) . . ?
N11 V1 N22 76.28(6) . . ?
O21 V2 O23 102.50(7) . . ?
O21 V2 O4 102.83(7) . . ?
O23 V2 O4 101.88(6) . . ?
O21 V2 O22 95.64(7) . . ?
O23 V2 O22 91.41(6) . . ?
O4 V2 O22 154.16(6) . . ?
O21 V2 N21 93.18(7) . . ?
O23 V2 N21 162.61(6) . . ?
O4 V2 N21 81.60(6) . . ?
O22 V2 N21 79.46(6) . . ?
O21 V2 N12 170.88(6) . . ?
O23 V2 N12 86.34(6) . . ?
O4 V2 N12 77.18(6) . . ?
O22 V2 N12 81.74(6) . . ?
N21 V2 N12 77.77(6) . . ?
C51 O5 H5 109.5 . . ?
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 1.353(2) . ?
C11 C16 1.398(3) . ?
C11 C12 1.414(3) . ?
C12 C13 1.415(3) . ?
C12 C17 1.453(3) . ?
C13 C14 1.369(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N11 1.315(3) . ?
C17 S1 1.743(2) . ?
C18 N12 1.316(2) . ?
C18 N13 1.346(3) . ?
C18 S1 1.754(2) . ?
C19 C114 1.390(3) . ?
C19 N13 1.418(3) . ?
C19 C110 1.422(3) . ?
C21 O22 1.349(2) . ?
C21 C22 1.406(3) . ?
C21 C26 1.416(3) . ?
C22 C23 1.426(3) . ?
C22 C27 1.458(3) . ?
C23 C24 1.369(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N21 1.319(3) . ?
C27 S2 1.733(2) . ?
C28 N22 1.304(2) . ?
C28 N23 1.352(3) . ?
C28 S2 1.767(2) . ?
C29 C214 1.397(3) . ?
C29 N23 1.400(3) . ?
C29 C210 1.412(3) . ?
C31 O13 1.425(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 O23 1.417(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C110 C111 1.381(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.388(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.395(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.377(3) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C210 C211 1.376(3) . ?
C210 H210 0.9500 . ?
C211 C212 1.393(3) . ?
C211 H211 0.9500 . ?
C212 C213 1.399(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.372(3) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
N11 N12 1.375(2) . ?
N11 V1 2.1772(17) . ?
N12 V2 2.3689(16) . ?
N13 H13N 0.880(16) . ?
N21 N22 1.377(2) . ?
N21 V2 2.1783(16) . ?
N22 V1 2.4154(17) . ?
N23 H23N 0.883(15) . ?
O4 V1 1.8047(14) . ?
O4 V2 1.8339(15) . ?
O11 V1 1.6170(14) . ?
O12 V1 1.9525(14) . ?
O13 V1 1.7900(14) . ?
O21 V2 1.6104(14) . ?
O22 V2 1.9668(15) . ?
O23 V2 1.7672(13) . ?
C51 O5 1.42(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O5 H5 0.8400 . ?
