#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:45:09 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063379.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_7063379
loop_
_publ_author_name
'Missina, Juliana M.'
'Camilo, Heloísa de S.'
'Bottini, Rúbia C. R.'
'Silva, Isabela P. S.'
'Fachini, Lucas G.'
'Rossi, Patrizia'
'Paoli, Paola'
'Sá, Eduardo L. de'
'Nunes, Giovana G.'
_publ_section_title
;
 Exploring the interaction of decavanadate with methylene blue, toluidine
 blue and rhodamine B
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14873
_journal_page_last               14883
_journal_paper_doi               10.1039/D4NJ02454K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C32 H48 N6 O20 S2 V5'
_chemical_formula_weight         1155.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.970(6)
_cell_angle_beta                 101.144(6)
_cell_angle_gamma                108.890(6)
_cell_formula_units_Z            2
_cell_length_a                   12.191(2)
_cell_length_b                   13.129(3)
_cell_length_c                   15.478(3)
_cell_measurement_reflns_used    6126
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      2.54
_cell_volume                     2291.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40861
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.421
_diffrn_reflns_theta_max         21.421
_diffrn_reflns_theta_min         2.538
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS-2016/2, Sheldrick (2015)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       prism
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0757P)²+7.3607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3475
_reflns_number_total             5174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02454k2.cif
_cod_data_source_block           MBV10
_cod_depositor_comments
'Adding full bibliography for 7063379--7063380.cif.'
_cod_database_code               7063379
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.37983(13) 0.22723(11) 0.93899(9) 0.0346(4) Uani 1 1 d . . . . .
V2 V 0.52396(11) 0.42110(10) 1.07596(9) 0.0268(4) Uani 1 1 d . . . . .
V3 V 0.25883(11) 0.39711(11) 0.96665(9) 0.0297(4) Uani 1 1 d . . . . .
V4 V 0.34709(12) 0.37768(11) 0.79458(9) 0.0325(4) Uani 1 1 d . . . . .
V5 V 0.60503(12) 0.40051(11) 0.89992(9) 0.0317(4) Uani 1 1 d . . . . .
O1 O 0.3470(5) 0.1007(4) 0.9475(4) 0.0469(16) Uani 1 1 d . . . . .
O2 O 0.4711(4) 0.2847(4) 1.0649(3) 0.0332(14) Uani 1 1 d . . . . .
O3 O 0.2567(4) 0.2566(4) 0.9758(3) 0.0317(14) Uani 1 1 d . . . . .
O4 O 0.3216(5) 0.2379(4) 0.8228(3) 0.0360(14) Uani 1 1 d . . . . .
O5 O 0.5361(5) 0.2642(4) 0.9164(3) 0.0343(14) Uani 1 1 d . . . . .
O6 O 0.5912(4) 0.4572(4) 1.1824(3) 0.0279(13) Uani 1 1 d . . . . .
O7 O 0.3688(4) 0.4355(4) 1.0896(3) 0.0261(13) Uani 1 1 d . . . . .
O8 O 0.1375(4) 0.3927(5) 0.9936(4) 0.0402(15) Uani 1 1 d . . . . .
O9 O 0.2246(4) 0.3873(4) 0.8482(3) 0.0322(14) Uani 1 1 d . . . . .
O10 O 0.2874(5) 0.3660(4) 0.6917(3) 0.0426(15) Uani 1 1 d . . . . .
O11 O 0.5065(4) 0.3958(4) 0.7894(3) 0.0320(14) Uani 1 1 d . . . . .
O12 O 0.7269(5) 0.4051(5) 0.8736(4) 0.0449(16) Uani 1 1 d . . . . .
O13 O 0.6603(4) 0.4441(4) 1.0274(3) 0.0274(13) Uani 1 1 d . . . . .
O14 O 0.5580(4) 0.5847(4) 1.0578(3) 0.0246(12) Uani 1 1 d . . . . .
C1 C 0.9645(8) 0.4619(8) 0.1239(6) 0.055(3) Uani 1 1 d . . . . .
H1A H 1.003299 0.454341 0.077005 0.082 Uiso 1 1 calc R U . . .
H1B H 0.880163 0.431542 0.103278 0.082 Uiso 1 1 calc R U . . .
H1C H 0.985547 0.537085 0.142598 0.082 Uiso 1 1 calc R U . . .
C2 C 1.0927(10) 0.3577(10) 0.1898(7) 0.082(4) Uani 1 1 d . . . . .
H2A H 1.109820 0.367658 0.131883 0.123 Uiso 1 1 calc R U . . .
H2B H 1.163487 0.392687 0.233550 0.123 Uiso 1 1 calc R U . . .
H2C H 1.064580 0.281897 0.197527 0.123 Uiso 1 1 calc R U . . .
N1 N 1.0023(6) 0.4044(6) 0.1993(5) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.9617(7) 0.4020(6) 0.2733(5) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.8780(7) 0.4529(6) 0.2829(6) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.849386 0.487804 0.236576 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8395(7) 0.4507(6) 0.3596(6) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.783836 0.483954 0.363957 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8802(7) 0.4001(6) 0.4337(6) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.9635(7) 0.3484(6) 0.4228(5) 0.030(2) Uani 1 1 d . . . . .
C8 C 1.0026(7) 0.3508(7) 0.3451(6) 0.037(2) Uani 1 1 d . . . . .
H8 H 1.057918 0.317370 0.339965 0.044 Uiso 1 1 calc R U . . .
S1 S 1.0193(2) 0.28212(19) 0.50650(15) 0.0410(6) Uani 1 1 d . . . . .
N3 N 0.8357(5) 0.4025(5) 0.5055(4) 0.0286(16) Uani 1 1 d . . . . .
C9 C 0.9466(6) 0.2961(6) 0.5897(5) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.8654(7) 0.3563(6) 0.5775(6) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.8131(7) 0.3645(7) 0.6510(6) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.760318 0.402761 0.646617 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8371(7) 0.3189(7) 0.7266(6) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.802226 0.328013 0.773302 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9148(7) 0.2571(6) 0.7362(5) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.9694(7) 0.2482(7) 0.6645(6) 0.036(2) Uani 1 1 d . . . . .
H14 H 1.021428 0.209128 0.669159 0.043 Uiso 1 1 calc R U . . .
N2 N 0.9345(6) 0.2077(6) 0.8096(5) 0.044(2) Uani 1 1 d . . . . .
C15 C 1.0083(9) 0.1380(8) 0.8160(6) 0.058(3) Uani 1 1 d . . . . .
H15A H 1.013003 0.109365 0.872770 0.086 Uiso 1 1 calc R U . . .
H15B H 0.973561 0.079631 0.770392 0.086 Uiso 1 1 calc R U . . .
H15C H 1.086443 0.179463 0.809112 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8843(9) 0.2225(8) 0.8873(6) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.907887 0.180961 0.933330 0.099 Uiso 1 1 calc R U . . .
H16B H 0.913382 0.297511 0.908473 0.099 Uiso 1 1 calc R U . . .
H16C H 0.799392 0.198441 0.870373 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5617(9) 0.0337(8) 0.8882(7) 0.060(3) Uani 1 1 d . . . . .
H17A H 0.579746 -0.006440 0.937001 0.091 Uiso 1 1 calc R U . . .
H17B H 0.593163 0.109527 0.906691 0.091 Uiso 1 1 calc R U . . .
H17C H 0.477241 0.012575 0.868081 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6828(9) -0.0638(8) 0.8338(6) 0.060(3) Uani 1 1 d . . . . .
H18A H 0.680626 -0.087671 0.891948 0.090 Uiso 1 1 calc R U . . .
H18B H 0.648460 -0.124980 0.790789 0.090 Uiso 1 1 calc R U . . .
H18C H 0.763510 -0.027325 0.829789 0.090 Uiso 1 1 calc R U . . .
N4 N 0.6143(6) 0.0116(5) 0.8168(5) 0.0407(19) Uani 1 1 d . . . . .
C19 C 0.6034(7) 0.0568(6) 0.7401(6) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.5404(8) 0.1323(7) 0.7271(6) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.508647 0.150501 0.772661 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5262(7) 0.1776(7) 0.6495(6) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.484950 0.226442 0.643028 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5732(7) 0.1522(6) 0.5772(6) 0.031(2) Uani 1 1 d . . . . .
C23 C 0.6400(7) 0.0809(6) 0.5924(5) 0.032(2) Uani 1 1 d . . . . .
C24 C 0.6523(7) 0.0347(6) 0.6706(5) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.694729 -0.013127 0.677773 0.042 Uiso 1 1 calc R U . . .
S2 S 0.7066(2) 0.04805(18) 0.51234(15) 0.0405(6) Uani 1 1 d . . . . .
N6 N 0.5518(6) 0.1996(5) 0.5031(5) 0.0398(19) Uani 1 1 d . . . . .
C25 C 0.6693(7) 0.1215(6) 0.4263(6) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.5947(7) 0.1842(6) 0.4321(6) 0.036(2) Uani 1 1 d . . . . .
C27 C 0.5682(7) 0.2374(7) 0.3558(6) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.519608 0.279307 0.356203 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6111(8) 0.2294(7) 0.2824(6) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.590805 0.265145 0.233677 0.053 Uiso 1 1 calc R U . . .
C29 C 0.6859(8) 0.1678(7) 0.2785(6) 0.038(2) Uani 1 1 d . . . . .
C30 C 0.7128(8) 0.1131(7) 0.3517(6) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.760576 0.070643 0.350166 0.049 Uiso 1 1 calc R U . . .
N5 N 0.7310(7) 0.1618(6) 0.2067(5) 0.050(2) Uani 1 1 d . . . . .
C31 C 0.8106(10) 0.0985(9) 0.2031(7) 0.074(3) Uani 1 1 d . . . . .
H31A H 0.833679 0.103783 0.146989 0.110 Uiso 1 1 calc R U . . .
H31B H 0.879900 0.126364 0.249596 0.110 Uiso 1 1 calc R U . . .
H31C H 0.770029 0.024193 0.210292 0.110 Uiso 1 1 calc R U . . .
C32 C 0.7029(9) 0.2141(9) 0.1266(6) 0.071(3) Uani 1 1 d . . . . .
H32A H 0.744430 0.199670 0.083620 0.106 Uiso 1 1 calc R U . . .
H32B H 0.619100 0.186324 0.102827 0.106 Uiso 1 1 calc R U . . .
H32C H 0.726893 0.290707 0.140699 0.106 Uiso 1 1 calc R U . . .
O1W O 1.2187(7) 1.1256(6) 0.6449(6) 0.047(2) Uani 0.7 1 d . . P . .
O2W O 0.5418(6) 0.4953(6) 0.6370(4) 0.070(2) Uani 1 1 d . . . . .
O3W O 0.6629(6) 0.5217(6) 0.5009(4) 0.067(2) Uani 1 1 d . . . . .
O4W O 0.6800(7) 0.7486(6) 0.5031(5) 0.058(2) Uani 0.8 1 d . . P . .
O5W O 0.6596(6) 0.6789(6) 0.7590(5) 0.049(2) Uani 0.8 1 d . . P . .
O6W O 0.8204(9) 0.8424(8) 0.6705(7) 0.075(3) Uani 0.7 1 d . . P . .
O7W O 0.0741(9) 0.1106(9) 1.0508(7) 0.071(4) Uani 0.6 1 d . . P . .
O8W O 0.9984(11) 0.9804(12) 0.5968(9) 0.075(4) Uani 0.5 1 d . . P . .
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
O1 V1 O4 104.3(3) . . ?
O1 V1 O3 102.3(3) . . ?
O4 V1 O3 93.1(2) . . ?
O1 V1 O5 101.6(3) . . ?
O4 V1 O5 90.0(2) . . ?
O3 V1 O5 154.3(2) . . ?
O1 V1 O2 100.1(3) . . ?
O4 V1 O2 155.4(2) . . ?
O3 V1 O2 84.2(2) . . ?
O5 V1 O2 82.4(2) . . ?
O1 V1 O14 173.5(3) . 2_667 ?
O4 V1 O14 82.0(2) . 2_667 ?
O3 V1 O14 78.6(2) . 2_667 ?
O5 V1 O14 76.63(19) . 2_667 ?
O2 V1 O14 73.51(19) . 2_667 ?
O1 V1 V4 137.7(2) . . ?
O4 V1 V4 33.34(16) . . ?
O3 V1 V4 85.06(16) . . ?
O5 V1 V4 83.62(16) . . ?
O2 V1 V4 122.15(15) . . ?
O14 V1 V4 48.64(12) 2_667 . ?
O1 V1 V2 130.7(2) . . ?
O4 V1 V2 124.84(17) . . ?
O3 V1 V2 80.39(16) . . ?
O5 V1 V2 76.94(16) . . ?
O2 V1 V2 30.58(14) . . ?
O14 V1 V2 42.94(12) 2_667 . ?
V4 V1 V2 91.57(5) . . ?
O1 V1 V3 134.7(2) . . ?
O4 V1 V3 82.08(18) . . ?
O3 V1 V3 32.61(15) . . ?
O5 V1 V3 123.35(16) . . ?
O2 V1 V3 82.61(15) . . ?
O14 V1 V3 46.74(12) 2_667 . ?
V4 V1 V3 60.18(5) . . ?
V2 V1 V3 63.42(5) . . ?
O1 V1 V5 132.0(2) . . ?
O4 V1 V5 81.96(17) . . ?
O3 V1 V5 125.13(17) . . ?
O5 V1 V5 30.42(15) . . ?
O2 V1 V5 79.75(14) . . ?
O14 V1 V5 46.57(12) 2_667 . ?
V4 V1 V5 61.65(5) . . ?
V2 V1 V5 60.10(4) . . ?
V3 V1 V5 93.09(5) . . ?
O6 V2 O2 106.5(2) . . ?
O6 V2 O13 98.7(2) . . ?
O2 V2 O13 99.3(2) . . ?
O6 V2 O7 95.3(2) . . ?
O2 V2 O7 94.1(2) . . ?
O13 V2 O7 157.0(2) . . ?
O6 V2 O14 88.1(2) . . ?
O2 V2 O14 164.8(2) . . ?
O13 V2 O14 82.3(2) . . ?
O7 V2 O14 80.04(19) . . ?
O6 V2 O14 166.1(2) . 2_667 ?
O2 V2 O14 87.0(2) . 2_667 ?
O13 V2 O14 82.2(2) . 2_667 ?
O7 V2 O14 79.87(19) . 2_667 ?
O14 V2 O14 78.2(2) . 2_667 ?
O6 V2 V4 38.97(17) . 2_667 ?
O2 V2 V4 145.37(18) . 2_667 ?
O13 V2 V4 90.62(16) . 2_667 ?
O7 V2 V4 88.87(15) . 2_667 ?
O14 V2 V4 49.16(14) . 2_667 ?
O14 V2 V4 127.39(14) 2_667 2_667 ?
O6 V2 V1 144.40(18) . . ?
O2 V2 V1 38.00(18) . . ?
O13 V2 V1 91.46(16) . . ?
O7 V2 V1 87.62(15) . . ?
O14 V2 V1 127.19(15) . . ?
O14 V2 V1 48.99(13) 2_667 . ?
V4 V2 V1 175.44(6) 2_667 . ?
O6 V2 V5 135.86(18) . . ?
O2 V2 V5 85.17(18) . . ?
O13 V2 V5 37.21(15) . . ?
O7 V2 V5 126.84(15) . . ?
O14 V2 V5 87.21(14) . . ?
O14 V2 V5 46.97(13) 2_667 . ?
V4 V2 V5 119.94(5) 2_667 . ?
V1 V2 V5 60.41(5) . . ?
O8 V3 O9 104.2(3) . . ?
O8 V3 O3 102.2(3) . . ?
O9 V3 O3 95.5(2) . . ?
O8 V3 O13 100.7(3) . 2_667 ?
O9 V3 O13 91.7(2) . 2_667 ?
O3 V3 O13 153.4(2) . 2_667 ?
O8 V3 O7 99.1(2) . . ?
O9 V3 O7 155.2(2) . . ?
O3 V3 O7 87.9(2) . . ?
O13 V3 O7 75.4(2) 2_667 . ?
O8 V3 O14 173.7(3) . 2_667 ?
O9 V3 O14 81.2(2) . 2_667 ?
O3 V3 O14 80.3(2) . 2_667 ?
O13 V3 O14 75.59(19) 2_667 2_667 ?
O7 V3 O14 75.12(18) . 2_667 ?
O8 V3 V4 137.4(2) . . ?
O9 V3 V4 33.43(17) . . ?
O3 V3 V4 84.19(16) . . ?
O13 V3 V4 87.94(14) 2_667 . ?
O7 V3 V4 123.36(14) . . ?
O14 V3 V4 48.25(12) 2_667 . ?
O8 V3 V1 134.8(2) . . ?
O9 V3 V1 83.46(18) . . ?
O3 V3 V1 32.75(16) . . ?
O13 V3 V1 123.84(15) 2_667 . ?
O7 V3 V1 86.33(15) . . ?
O14 V3 V1 48.32(12) 2_667 . ?
V4 V3 V1 59.12(4) . . ?
O8 V3 V5 90.0(2) . 2_667 ?
O9 V3 V5 129.48(17) . 2_667 ?
O3 V3 V5 128.95(17) . 2_667 ?
O13 V3 V5 37.79(14) 2_667 2_667 ?
O7 V3 V5 41.11(14) . 2_667 ?
O14 V3 V5 83.94(13) 2_667 2_667 ?
V4 V3 V5 118.67(5) . 2_667 ?
V1 V3 V5 119.59(6) . 2_667 ?
O10 V4 O4 104.2(3) . . ?
O10 V4 O9 102.2(3) . . ?
O4 V4 O9 91.3(2) . . ?
O10 V4 O11 100.9(3) . . ?
O4 V4 O11 91.2(2) . . ?
O9 V4 O11 155.3(2) . . ?
O10 V4 O6 99.8(2) . 2_667 ?
O4 V4 O6 156.0(2) . 2_667 ?
O9 V4 O6 83.8(2) . 2_667 ?
O11 V4 O6 84.0(2) . 2_667 ?
O10 V4 O14 173.6(2) . 2_667 ?
O4 V4 O14 82.2(2) . 2_667 ?
O9 V4 O14 78.28(19) . 2_667 ?
O11 V4 O14 77.73(19) . 2_667 ?
O6 V4 O14 73.86(18) 2_667 2_667 ?
O10 V4 V1 137.3(2) . . ?
O4 V4 V1 33.17(17) . . ?
O9 V4 V1 83.57(17) . . ?
O11 V4 V1 85.14(16) . . ?
O6 V4 V1 122.88(15) 2_667 . ?
O14 V4 V1 49.03(12) 2_667 . ?
O10 V4 V2 130.7(2) . 2_667 ?
O4 V4 V2 125.09(18) . 2_667 ?
O9 V4 V2 78.50(16) . 2_667 ?
O11 V4 V2 80.01(16) . 2_667 ?
O6 V4 V2 30.96(14) 2_667 2_667 ?
O14 V4 V2 42.92(12) 2_667 2_667 ?
V1 V4 V2 91.92(5) . 2_667 ?
O10 V4 V3 133.9(2) . . ?
O4 V4 V3 82.41(17) . . ?
O9 V4 V3 31.69(16) . . ?
O11 V4 V3 124.76(16) . . ?
O6 V4 V3 81.19(14) 2_667 . ?
O14 V4 V3 47.03(12) 2_667 . ?
V1 V4 V3 60.70(5) . . ?
V2 V4 V3 61.04(4) 2_667 . ?
O12 V5 O5 105.1(3) . . ?
O12 V5 O11 102.3(3) . . ?
O5 V5 O11 95.2(2) . . ?
O12 V5 O13 100.4(3) . . ?
O5 V5 O13 93.2(2) . . ?
O11 V5 O13 152.7(2) . . ?
O12 V5 O7 98.9(3) . 2_667 ?
O5 V5 O7 155.0(2) . 2_667 ?
O11 V5 O7 86.2(2) . 2_667 ?
O13 V5 O7 75.5(2) . 2_667 ?
O12 V5 O14 173.2(3) . 2_667 ?
O5 V5 O14 81.1(2) . 2_667 ?
O11 V5 O14 79.3(2) . 2_667 ?
O13 V5 O14 76.43(19) . 2_667 ?
O7 V5 O14 74.58(18) 2_667 2_667 ?
O12 V5 V2 135.3(2) . . ?
O5 V5 V2 78.22(17) . . ?
O11 V5 V2 121.95(16) . . ?
O13 V5 V2 35.58(14) . . ?
O7 V5 V2 79.86(14) 2_667 . ?
O14 V5 V2 42.64(12) 2_667 . ?
O12 V5 V3 89.7(2) . 2_667 ?
O5 V5 V3 131.46(18) . 2_667 ?
O11 V5 V3 126.92(17) . 2_667 ?
O13 V5 V3 38.26(14) . 2_667 ?
O7 V5 V3 40.68(14) 2_667 2_667 ?
O14 V5 V3 84.16(13) 2_667 2_667 ?
V2 V5 V3 60.31(4) . 2_667 ?
O12 V5 V1 138.3(2) . . ?
O5 V5 V1 33.35(17) . . ?
O11 V5 V1 83.82(16) . . ?
O13 V5 V1 89.21(15) . . ?
O7 V5 V1 122.78(14) 2_667 . ?
O14 V5 V1 48.20(12) 2_667 . ?
V2 V5 V1 59.49(4) . . ?
V3 V5 V1 119.70(6) 2_667 . ?
V2 O2 V1 111.4(3) . . ?
V3 O3 V1 114.6(3) . . ?
V1 O4 V4 113.5(3) . . ?
V5 O5 V1 116.2(3) . . ?
V2 O6 V4 110.1(2) . 2_667 ?
V2 O7 V3 106.6(2) . . ?
V2 O7 V5 106.4(2) . 2_667 ?
V3 O7 V5 98.2(2) . 2_667 ?
V3 O9 V4 114.9(3) . . ?
V5 O11 V4 114.0(3) . . ?
V2 O13 V5 107.2(2) . . ?
V2 O13 V3 107.3(2) . 2_667 ?
V5 O13 V3 103.9(2) . 2_667 ?
V2 O14 V2 101.8(2) . 2_667 ?
V2 O14 V5 97.02(18) . 2_667 ?
V2 O14 V5 90.39(18) 2_667 2_667 ?
V2 O14 V3 91.52(19) . 2_667 ?
V2 O14 V3 96.07(19) 2_667 2_667 ?
V5 O14 V3 168.0(2) 2_667 2_667 ?
V2 O14 V4 87.91(18) . 2_667 ?
V2 O14 V4 170.3(2) 2_667 2_667 ?
V5 O14 V4 87.22(17) 2_667 2_667 ?
V3 O14 V4 84.73(16) 2_667 2_667 ?
V2 O14 V1 169.9(3) . 2_667 ?
V2 O14 V1 88.07(17) 2_667 2_667 ?
V5 O14 V1 85.23(17) 2_667 2_667 ?
V3 O14 V1 84.94(16) 2_667 2_667 ?
V4 O14 V1 82.33(16) 2_667 2_667 ?
C3 N1 C2 122.2(8) . . ?
C3 N1 C1 121.9(7) . . ?
C2 N1 C1 115.7(7) . . ?
N1 C3 C8 120.8(8) . . ?
N1 C3 C4 121.3(8) . . ?
C8 C3 C4 117.9(7) . . ?
C5 C4 C3 120.1(8) . . ?
C4 C5 C6 123.2(8) . . ?
N3 C6 C5 118.0(7) . . ?
N3 C6 C7 126.0(7) . . ?
C5 C6 C7 116.0(7) . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 S1 118.0(6) . . ?
C6 C7 S1 121.3(6) . . ?
C7 C8 C3 122.0(8) . . ?
C7 S1 C9 103.2(4) . . ?
C10 N3 C6 123.1(7) . . ?
C14 C9 C10 122.6(7) . . ?
C14 C9 S1 117.1(6) . . ?
C10 C9 S1 120.2(6) . . ?
N3 C10 C11 118.6(8) . . ?
N3 C10 C9 126.2(7) . . ?
C11 C10 C9 115.2(8) . . ?
C12 C11 C10 122.7(9) . . ?
C11 C12 C13 121.1(8) . . ?
N2 C13 C14 121.0(8) . . ?
N2 C13 C12 121.2(8) . . ?
C14 C13 C12 117.7(8) . . ?
C9 C14 C13 120.6(8) . . ?
C13 N2 C15 120.5(7) . . ?
C13 N2 C16 121.5(8) . . ?
C15 N2 C16 118.0(8) . . ?
C19 N4 C17 122.5(8) . . ?
C19 N4 C18 121.5(7) . . ?
C17 N4 C18 116.0(7) . . ?
N4 C19 C24 122.8(8) . . ?
N4 C19 C20 120.0(8) . . ?
C24 C19 C20 117.2(8) . . ?
C21 C20 C19 121.2(9) . . ?
C20 C21 C22 121.6(8) . . ?
N6 C22 C23 126.8(8) . . ?
N6 C22 C21 116.6(8) . . ?
C23 C22 C21 116.6(8) . . ?
C24 C23 C22 121.1(8) . . ?
C24 C23 S2 117.7(7) . . ?
C22 C23 S2 121.2(7) . . ?
C23 C24 C19 122.3(8) . . ?
C23 S2 C25 102.8(4) . . ?
C22 N6 C26 121.7(7) . . ?
C30 C25 C26 122.3(8) . . ?
C30 C25 S2 116.4(7) . . ?
C26 C25 S2 121.3(7) . . ?
N6 C26 C27 118.4(8) . . ?
N6 C26 C25 126.1(8) . . ?
C27 C26 C25 115.5(9) . . ?
C28 C27 C26 122.3(9) . . ?
C27 C28 C29 121.2(8) . . ?
N5 C29 C30 120.4(9) . . ?
N5 C29 C28 121.4(8) . . ?
C30 C29 C28 118.2(9) . . ?
C25 C30 C29 120.5(9) . . ?
C29 N5 C32 123.1(8) . . ?
C29 N5 C31 121.4(8) . . ?
C32 N5 C31 115.4(8) . . ?
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 O1 1.593(6) . ?
V1 O4 1.826(5) . ?
V1 O3 1.851(5) . ?
V1 O5 1.911(5) . ?
V1 O2 2.043(5) . ?
V1 O14 2.332(5) 2_667 ?
V1 V4 3.061(2) . ?
V1 V2 3.089(2) . ?
V1 V3 3.111(2) . ?
V1 V5 3.118(2) . ?
V2 O6 1.677(5) . ?
V2 O2 1.688(5) . ?
V2 O13 1.893(5) . ?
V2 O7 2.011(5) . ?
V2 O14 2.087(5) . ?
V2 O14 2.106(5) 2_667 ?
V2 V4 3.063(2) 2_667 ?
V2 V5 3.1085(19) . ?
V3 O8 1.596(5) . ?
V3 O9 1.792(5) . ?
V3 O3 1.844(5) . ?
V3 O13 1.989(5) 2_667 ?
V3 O7 2.053(5) . ?
V3 O14 2.274(5) 2_667 ?
V3 V4 3.095(2) . ?
V3 V5 3.117(2) 2_667 ?
V4 O10 1.600(5) . ?
V4 O4 1.835(5) . ?
V4 O9 1.880(5) . ?
V4 O11 1.898(5) . ?
V4 O6 2.051(5) 2_667 ?
V4 O14 2.319(5) 2_667 ?
V5 O12 1.598(5) . ?
V5 O5 1.760(5) . ?
V5 O11 1.878(5) . ?
V5 O13 1.968(5) . ?
V5 O7 2.070(5) 2_667 ?
V5 O14 2.272(5) 2_667 ?
C1 N1 1.480(11) . ?
C2 N1 1.453(12) . ?
N1 C3 1.330(10) . ?
C3 C8 1.402(11) . ?
C3 C4 1.416(11) . ?
C4 C5 1.355(11) . ?
C5 C6 1.423(11) . ?
C6 N3 1.331(10) . ?
C6 C7 1.425(11) . ?
C7 C8 1.374(11) . ?
C7 S1 1.726(8) . ?
S1 C9 1.737(8) . ?
N3 C10 1.323(10) . ?
C9 C14 1.351(11) . ?
C9 C10 1.442(11) . ?
C10 C11 1.426(11) . ?
C11 C12 1.349(11) . ?
C12 C13 1.423(12) . ?
C13 N2 1.338(10) . ?
C13 C14 1.422(11) . ?
N2 C15 1.469(12) . ?
N2 C16 1.487(12) . ?
C17 N4 1.449(11) . ?
C18 N4 1.484(11) . ?
N4 C19 1.340(10) . ?
C19 C24 1.394(11) . ?
C19 C20 1.433(12) . ?
C20 C21 1.355(12) . ?
C21 C22 1.433(12) . ?
C22 N6 1.336(10) . ?
C22 C23 1.421(11) . ?
C23 C24 1.368(11) . ?
C23 S2 1.725(8) . ?
S2 C25 1.733(8) . ?
N6 C26 1.343(11) . ?
C25 C30 1.377(12) . ?
C25 C26 1.424(12) . ?
C26 C27 1.419(12) . ?
C27 C28 1.356(12) . ?
C28 C29 1.409(12) . ?
C29 N5 1.342(11) . ?
C29 C30 1.395(12) . ?
N5 C32 1.465(11) . ?
N5 C31 1.476(12) . ?
