#------------------------------------------------------------------------------
#$Date: 2025-02-05 21:50:15 +0200 (Wed, 05 Feb 2025) $
#$Revision: 297599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/90/4039028.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_4039028
loop_
_publ_author_name
'Satabdi Roy'
'Michael Böhme'
'Sudhir Lima'
'Monalisa Mohanty'
'Atanu Banerjee'
'Axel Buchholz'
'Winfried Plass'
'Sharan Rathnam'
'Indranil Banerjee'
'Werner Kaminsky'
'Rupam Dinda'
_publ_section_title
;
 Methoxido-Bridged Lacunary Heterocubane Oxidovanadium(IV) Cluster with
 Azo Ligands: Synthesis, X-ray Structure, Magnetic Properties, and
 Antiproliferative Activity
;
_journal_issue                   21
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              e202200109(1)
_journal_page_last               e202200109(8)
_journal_paper_doi               10.1002/ejic.202200109
_journal_volume                  2022
_journal_year                    2022
_chemical_formula_moiety         'C30 H28 N6 O9 S2 V3'
_chemical_formula_sum            'C30 H28 N6 O9 S2 V3'
_chemical_formula_weight         833.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2016-01-11T11:50:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.411(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.723(2)
_cell_length_b                   22.825(3)
_cell_length_c                   8.3250(12)
_cell_measurement_reflns_used    38402
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3312.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1879
_diffrn_reflns_av_unetI/netI     0.1545
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38402
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+2.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                2962
_reflns_number_total             6100
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            SA31.cif
_cod_data_source_block           sa_31_0ma
_cod_original_cell_volume        3312.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4039028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
C1 C 0.8843(4) 0.0416(3) 0.4933(10) 0.0361(19) Uani 1 1 d . . .
C2 C 0.8746(5) -0.0129(4) 0.2415(11) 0.047(2) Uani 1 1 d . . .
H2 H 0.8782 -0.0303 0.1395 0.056 Uiso 1 1 calc R . .
C3 C 0.8224(5) -0.0273(4) 0.3308(10) 0.043(2) Uani 1 1 d . . .
H3 H 0.7851 -0.0569 0.2978 0.052 Uiso 1 1 calc R . .
C4 C 0.5855(4) 0.0464(3) 0.4623(9) 0.0328(19) Uani 1 1 d . . .
C5 C 0.6114(4) -0.0350(4) 0.3351(10) 0.041(2) Uani 1 1 d . . .
H5 H 0.6406 -0.0684 0.3164 0.05 Uiso 1 1 calc R . .
C6 C 0.5422(5) -0.0238(3) 0.2445(10) 0.044(2) Uani 1 1 d . . .
H6 H 0.5172 -0.0478 0.1576 0.053 Uiso 1 1 calc R . .
C7 C 0.9735(4) 0.1663(3) 0.6657(10) 0.038(2) Uani 1 1 d . . .
C8 C 1.0407(5) 0.1969(3) 0.6308(9) 0.040(2) Uani 1 1 d . . .
C9 C 1.1004(4) 0.1675(4) 0.5739(10) 0.046(2) Uani 1 1 d . . .
H9 H 1.0987 0.126 0.563 0.055 Uiso 1 1 calc R . .
C10 C 1.1613(5) 0.1979(4) 0.5336(11) 0.053(2) Uani 1 1 d . . .
H10 H 1.2007 0.1775 0.4934 0.063 Uiso 1 1 calc R . .
C11 C 1.1656(5) 0.2586(4) 0.5513(13) 0.067(3) Uani 1 1 d . . .
H11 H 1.2076 0.2796 0.5229 0.08 Uiso 1 1 calc R . .
C12 C 1.1088(6) 0.2875(4) 0.6099(12) 0.061(3) Uani 1 1 d . . .
H12 H 1.112 0.3289 0.623 0.073 Uiso 1 1 calc R . .
C13 C 1.0463(5) 0.2579(4) 0.6510(11) 0.047(2) Uani 1 1 d . . .
C14 C 0.9854(5) 0.2879(4) 0.7141(11) 0.056(3) Uani 1 1 d . . .
H14 H 0.9873 0.3293 0.7247 0.067 Uiso 1 1 calc R . .
C15 C 0.9264(5) 0.2587(4) 0.7577(10) 0.046(2) Uani 1 1 d . . .
H15 H 0.8888 0.2805 0.8003 0.055 Uiso 1 1 calc R . .
C16 C 0.9175(5) 0.1969(4) 0.7434(9) 0.038(2) Uani 1 1 d . . .
C17 C 0.5373(4) 0.1843(3) 0.5909(10) 0.036(2) Uani 1 1 d . . .
C18 C 0.4726(4) 0.2206(4) 0.5236(10) 0.040(2) Uani 1 1 d . . .
C19 C 0.4043(5) 0.1973(4) 0.4335(11) 0.050(2) Uani 1 1 d . . .
H19 H 0.3987 0.1561 0.4199 0.061 Uiso 1 1 calc R . .
C20 C 0.3454(5) 0.2340(5) 0.3650(12) 0.061(3) Uani 1 1 d . . .
H20 H 0.2995 0.2179 0.3044 0.073 Uiso 1 1 calc R . .
C21 C 0.3524(5) 0.2938(5) 0.3835(12) 0.063(3) Uani 1 1 d . . .
H21 H 0.312 0.3187 0.3335 0.076 Uiso 1 1 calc R . .
C22 C 0.4173(5) 0.3173(4) 0.4736(11) 0.055(3) Uani 1 1 d . . .
H22 H 0.4213 0.3586 0.4871 0.066 Uiso 1 1 calc R . .
C23 C 0.4782(4) 0.2813(4) 0.5467(10) 0.042(2) Uani 1 1 d . . .
C24 C 0.5470(5) 0.3051(4) 0.6403(10) 0.047(2) Uani 1 1 d . . .
H24 H 0.5511 0.3464 0.6527 0.056 Uiso 1 1 calc R . .
C25 C 0.6066(5) 0.2715(4) 0.7118(11) 0.048(2) Uani 1 1 d . . .
H25 H 0.6505 0.2893 0.7753 0.057 Uiso 1 1 calc R . .
C26 C 0.6034(4) 0.2096(4) 0.6921(10) 0.039(2) Uani 1 1 d . . .
C27 C 0.7420(5) 0.1228(4) 0.5017(13) 0.073(3) Uani 1 1 d . . .
H27A H 0.7902 0.1228 0.4598 0.11 Uiso 1 1 calc R . .
H27B H 0.7314 0.1624 0.537 0.11 Uiso 1 1 calc R . .
H27C H 0.7001 0.11 0.4153 0.11 Uiso 1 1 calc R . .
C28 C 0.8905(5) -0.0428(4) 0.8336(11) 0.049(2) Uani 1 1 d . . .
H28A H 0.8735 -0.077 0.8888 0.074 Uiso 1 1 calc R . .
H28B H 0.9365 -0.0262 0.9011 0.074 Uiso 1 1 calc R . .
H28C H 0.9022 -0.0547 0.7277 0.074 Uiso 1 1 calc R . .
C29 C 0.6851(5) -0.0276(4) 0.9360(10) 0.056(3) Uani 1 1 d . . .
H29A H 0.6865 -0.0693 0.9085 0.084 Uiso 1 1 calc R . .
H29B H 0.6416 -0.0202 0.9912 0.084 Uiso 1 1 calc R . .
H29C H 0.7329 -0.0167 1.0086 0.084 Uiso 1 1 calc R . .
C30 C 0.7749(5) 0.1405(4) 1.0793(10) 0.052(2) Uani 1 1 d . . .
H30A H 0.7714 0.1807 1.0371 0.078 Uiso 1 1 calc R . .
H30B H 0.8251 0.1346 1.1491 0.078 Uiso 1 1 calc R . .
H30C H 0.7344 0.1338 1.1431 0.078 Uiso 1 1 calc R . .
N1 N 0.8259(3) 0.0036(3) 0.4752(8) 0.0350(16) Uani 1 1 d . . .
N2 N 0.9031(3) 0.0803(3) 0.6211(8) 0.0355(16) Uani 1 1 d . . .
N3 N 0.9599(3) 0.1147(3) 0.5914(8) 0.0367(16) Uani 1 1 d . . .
N4 N 0.6378(4) 0.0052(3) 0.4578(8) 0.0381(16) Uani 1 1 d . . .
N5 N 0.5911(3) 0.0919(3) 0.5743(8) 0.0352(16) Uani 1 1 d . . .
N6 N 0.5365(3) 0.1310(3) 0.5248(8) 0.0378(17) Uani 1 1 d . . .
O1 O 0.7380(3) -0.0788(2) 0.5981(7) 0.0483(15) Uani 1 1 d . . .
O2 O 0.6035(3) 0.0926(2) 0.9202(6) 0.0447(15) Uani 1 1 d . . .
O3 O 0.9278(3) 0.0813(2) 0.9660(6) 0.0403(14) Uani 1 1 d . . .
O4 O 0.7482(3) 0.0834(2) 0.6377(6) 0.0341(13) Uani 1 1 d . . .
O5 O 0.8305(3) 0.0006(2) 0.8089(6) 0.0386(14) Uani 1 1 d . . .
O6 O 0.7662(3) 0.1008(2) 0.9477(6) 0.0388(14) Uani 1 1 d . . .
O7 O 0.6765(3) 0.0067(2) 0.7891(6) 0.0373(13) Uani 1 1 d . . .
O8 O 0.8601(3) 0.1726(2) 0.7864(6) 0.0391(14) Uani 1 1 d . . .
O9 O 0.6624(3) 0.1798(2) 0.7583(7) 0.0434(15) Uani 1 1 d . . .
S1 S 0.50523(11) 0.03999(10) 0.3081(3) 0.0416(6) Uani 1 1 d . . .
S2 S 0.93461(12) 0.04119(10) 0.3336(3) 0.0449(6) Uani 1 1 d . . .
V1 V 0.74243(7) -0.00955(6) 0.62945(17) 0.0377(4) Uani 1 1 d . . .
V2 V 0.66469(7) 0.09368(6) 0.80038(17) 0.0386(4) Uani 1 1 d . . .
V3 V 0.85268(7) 0.08659(6) 0.82734(17) 0.0355(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 0 '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 0.006 '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
N1 C1 N2 125.3(7) . .
N1 C1 S2 114.0(6) . .
N2 C1 S2 120.7(6) . .
C3 C2 S2 111.5(7) . .
C3 C2 H2 124.3 . .
S2 C2 H2 124.3 . .
C2 C3 N1 115.6(8) . .
C2 C3 H3 122.2 . .
N1 C3 H3 122.2 . .
N4 C4 N5 125.7(7) . .
N4 C4 S1 113.7(6) . .
N5 C4 S1 120.6(6) . .
C6 C5 N4 116.1(8) . .
C6 C5 H5 122 . .
N4 C5 H5 122 . .
C5 C6 S1 110.4(6) . .
C5 C6 H6 124.8 . .
S1 C6 H6 124.8 . .
N3 C7 C8 114.7(7) . .
N3 C7 C16 123.4(7) . .
C8 C7 C16 120.4(7) . .
C9 C8 C13 118.2(8) . .
C9 C8 C7 122.1(7) . .
C13 C8 C7 119.6(8) . .
C10 C9 C8 120.8(8) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.5(9) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.2(9) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 C13 121.6(9) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C12 C13 C8 119.6(8) . .
C12 C13 C14 122.4(8) . .
C8 C13 C14 118.0(8) . .
C15 C14 C13 122.0(8) . .
C15 C14 H14 119 . .
C13 C14 H14 119 . .
C14 C15 C16 123.3(8) . .
C14 C15 H15 118.3 . .
C16 C15 H15 118.3 . .
O8 C16 C15 119.6(7) . .
O8 C16 C7 124.2(7) . .
C15 C16 C7 116.0(8) . .
N6 C17 C26 123.8(7) . .
N6 C17 C18 114.5(7) . .
C26 C17 C18 120.3(7) . .
C23 C18 C19 118.7(7) . .
C23 C18 C17 118.8(7) . .
C19 C18 C17 122.4(8) . .
C20 C19 C18 120.3(9) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 120.6(9) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 120.2(9) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 120.9(9) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C18 C23 C22 119.3(8) . .
C18 C23 C24 118.9(7) . .
C22 C23 C24 121.8(8) . .
C25 C24 C23 123.0(8) . .
C25 C24 H24 118.5 . .
C23 C24 H24 118.5 . .
C24 C25 C26 120.1(8) . .
C24 C25 H25 120 . .
C26 C25 H25 120 . .
O9 C26 C25 117.7(7) . .
O9 C26 C17 123.6(8) . .
C25 C26 C17 118.5(7) . .
O4 C27 H27A 109.5 . .
O4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O5 C28 H28A 109.5 . .
O5 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O5 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O7 C29 H29A 109.5 . .
O7 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O7 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O6 C30 H30A 109.5 . .
O6 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O6 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C1 N1 C3 109.9(7) . .
C1 N1 V1 128.7(5) . .
C3 N1 V1 121.3(5) . .
N3 N2 C1 108.7(6) . .
N3 N2 V3 124.3(5) . .
C1 N2 V3 127.0(5) . .
C7 N3 N2 120.9(7) . .
C4 N4 C5 110.2(7) . .
C4 N4 V1 128.0(5) . .
C5 N4 V1 121.3(5) . .
N6 N5 C4 109.6(6) . .
N6 N5 V2 124.6(5) . .
C4 N5 V2 125.4(5) . .
N5 N6 C17 122.2(6) . .
C27 O4 V1 127.2(5) . .
C27 O4 V2 117.1(5) . .
V1 O4 V2 95.3(2) . .
C27 O4 V3 118.6(5) . .
V1 O4 V3 94.9(2) . .
V2 O4 V3 97.3(2) . .
C28 O5 V1 119.4(5) . .
C28 O5 V3 122.3(5) . .
V1 O5 V3 107.0(2) . .
C30 O6 V2 119.4(4) . .
C30 O6 V3 120.4(4) . .
V2 O6 V3 111.5(3) . .
C29 O7 V1 119.3(5) . .
C29 O7 V2 119.8(5) . .
V1 O7 V2 107.5(2) . .
C16 O8 V3 124.0(5) . .
C26 O9 V2 125.8(5) . .
C6 S1 C4 89.6(4) . .
C2 S2 C1 89.0(4) . .
O1 V1 O7 106.3(2) . .
O1 V1 O5 104.4(3) . .
O7 V1 O5 87.2(2) . .
O1 V1 O4 172.5(3) . .
O7 V1 O4 79.6(2) . .
O5 V1 O4 80.2(2) . .
O1 V1 N1 93.4(3) . .
O7 V1 N1 160.0(2) . .
O5 V1 N1 84.3(2) . .
O4 V1 N1 81.1(2) . .
O1 V1 N4 92.0(3) . .
O7 V1 N4 82.7(2) . .
O5 V1 N4 162.6(2) . .
O4 V1 N4 84.0(2) . .
N1 V1 N4 100.6(2) . .
O2 V2 O6 104.8(2) . .
O2 V2 O9 97.5(3) . .
O6 V2 O9 90.9(2) . .
O2 V2 O7 95.8(2) . .
O6 V2 O7 91.1(2) . .
O9 V2 O7 165.5(2) . .
O2 V2 N5 100.3(2) . .
O6 V2 N5 154.7(2) . .
O9 V2 N5 82.6(2) . .
O7 V2 N5 89.5(2) . .
O2 V2 O4 172.9(2) . .
O6 V2 O4 75.73(19) . .
O9 V2 O4 89.5(2) . .
O7 V2 O4 77.1(2) . .
N5 V2 O4 79.8(2) . .
O3 V3 O5 96.1(2) . .
O3 V3 O8 97.2(2) . .
O5 V3 O8 165.2(2) . .
O3 V3 O6 105.3(2) . .
O5 V3 O6 92.3(2) . .
O8 V3 O6 90.4(2) . .
O3 V3 N2 99.5(3) . .
O5 V3 N2 88.6(2) . .
O8 V3 N2 82.9(2) . .
O6 V3 N2 155.0(2) . .
O3 V3 O4 173.7(2) . .
O5 V3 O4 77.57(19) . .
O8 V3 O4 89.0(2) . .
O6 V3 O4 75.2(2) . .
N2 V3 O4 80.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(9) .
C1 N2 1.376(9) .
C1 S2 1.729(8) .
C2 C3 1.329(11) .
C2 S2 1.718(9) .
C2 H2 0.95 .
C3 N1 1.386(9) .
C3 H3 0.95 .
C4 N4 1.325(9) .
C4 N5 1.387(9) .
C4 S1 1.741(7) .
C5 C6 1.343(10) .
C5 N4 1.389(9) .
C5 H5 0.95 .
C6 S1 1.719(8) .
C6 H6 0.95 .
C7 N3 1.332(9) .
C7 C8 1.455(10) .
C7 C16 1.458(10) .
C8 C9 1.405(10) .
C8 C13 1.405(10) .
C9 C10 1.375(10) .
C9 H9 0.95 .
C10 C11 1.393(11) .
C10 H10 0.95 .
C11 C12 1.366(12) .
C11 H11 0.95 .
C12 C13 1.392(11) .
C12 H12 0.95 .
C13 C14 1.454(12) .
C14 C15 1.343(11) .
C14 H14 0.95 .
C15 C16 1.423(11) .
C15 H15 0.95 .
C16 O8 1.265(9) .
C17 N6 1.333(9) .
C17 C26 1.435(10) .
C17 C18 1.444(10) .
C18 C23 1.400(11) .
C18 C19 1.408(11) .
C19 C20 1.380(11) .
C19 H19 0.95 .
C20 C21 1.376(12) .
C20 H20 0.95 .
C21 C22 1.365(12) .
C21 H21 0.95 .
C22 C23 1.405(11) .
C22 H22 0.95 .
C23 C24 1.430(11) .
C24 C25 1.352(11) .
C24 H24 0.95 .
C25 C26 1.423(11) .
C25 H25 0.95 .
C26 O9 1.285(9) .
C27 O4 1.435(10) .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 O5 1.440(8) .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 O7 1.438(9) .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
C30 O6 1.409(9) .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
N1 V1 2.147(6) .
N2 N3 1.334(8) .
N2 V3 2.080(7) .
N4 V1 2.154(6) .
N5 N6 1.328(8) .
N5 V2 2.088(6) .
O1 V1 1.602(5) .
O2 V2 1.600(5) .
O3 V3 1.602(5) .
O4 V1 2.124(5) .
O4 V2 2.192(5) .
O4 V3 2.206(5) .
O5 V1 1.970(5) .
O5 V3 2.001(5) .
O6 V2 1.992(5) .
O6 V3 2.004(5) .
O7 V1 1.958(5) .
O7 V2 2.000(5) .
O8 V3 2.002(5) .
O9 V2 1.996(5) .
