#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:45:09 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063380.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_7063380
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            'C36 H62 N12 O32 V10'
_chemical_formula_weight         1684.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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
_cell_angle_beta                 93.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8451(5)
_cell_length_b                   15.2198(8)
_cell_length_c                   21.2242(13)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.2779
_cell_measurement_theta_min      2.6767
_cell_volume                     2851.6(3)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0694
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            230611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.667
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²+5.1309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5791
_reflns_number_total             7083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02454k2.cif
_cod_data_source_block           23ampV10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063379--7063380.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063380
_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   0.513
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_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_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 0.46398(6) 0.46738(4) 0.66008(2) 0.01803(13) Uani 1 1 d . . . . .
V2 V 0.55037(6) 0.34024(3) 0.55386(3) 0.01665(13) Uani 1 1 d . . . . .
V3 V 0.32747(5) 0.49542(3) 0.52352(2) 0.01501(13) Uani 1 1 d . . . . .
V4 V 0.56146(6) 0.62960(3) 0.58502(3) 0.01771(13) Uani 1 1 d . . . . .
V5 V 0.78452(6) 0.47400(3) 0.61404(3) 0.01755(13) Uani 1 1 d . . . . .
O1 O 0.3828(3) 0.45340(17) 0.72507(12) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.4622(2) 0.35140(14) 0.62679(11) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.2765(2) 0.47940(14) 0.59770(10) 0.0177(4) Uani 1 1 d . . . . .
O4 O 0.4675(2) 0.58934(15) 0.65249(10) 0.0201(4) Uani 1 1 d . . . . .
O5 O 0.6638(2) 0.46147(15) 0.68131(11) 0.0204(5) Uani 1 1 d . . . . .
O6 O 0.5498(2) 0.23512(14) 0.54311(11) 0.0217(5) Uani 1 1 d . . . . .
O7 O 0.3644(2) 0.37414(14) 0.50362(10) 0.0178(4) Uani 1 1 d . . . . .
O8 O 0.1660(2) 0.50688(14) 0.47765(10) 0.0185(4) Uani 1 1 d . . . . .
O9 O 0.3721(2) 0.62010(14) 0.53062(10) 0.0172(4) Uani 1 1 d . . . . .
O10 O 0.5648(3) 0.73422(15) 0.59774(11) 0.0226(5) Uani 1 1 d . . . . .
O11 O 0.7531(2) 0.59549(15) 0.61430(11) 0.0201(4) Uani 1 1 d . . . . .
O12 O 0.9544(2) 0.46625(15) 0.64633(11) 0.0221(5) Uani 1 1 d . . . . .
O13 O 0.7464(2) 0.35904(14) 0.58810(11) 0.0201(5) Uani 1 1 d . . . . .
O14 O 0.5535(2) 0.48692(14) 0.55936(10) 0.0167(4) Uani 1 1 d . . . . .
C1 C 0.8420(4) 0.1570(2) 0.63874(19) 0.0295(8) Uani 1 1 d D . . . .
H1 H 0.7337(16) 0.162(3) 0.626(2) 0.035 Uiso 1 1 d D U . . .
C2 C 0.9072(5) 0.0815(3) 0.6632(2) 0.0430(10) Uani 1 1 d D . . . .
H2 H 0.850(5) 0.0270(19) 0.668(2) 0.052 Uiso 1 1 d D U . . .
C3 C 1.0658(5) 0.0830(2) 0.6786(2) 0.0367(9) Uani 1 1 d D . . . .
H3 H 1.115(5) 0.034(2) 0.701(2) 0.044 Uiso 1 1 d D U . . .
C4 C 1.1522(4) 0.1551(2) 0.66970(19) 0.0308(8) Uani 1 1 d . . . . .
C5 C 1.3198(4) 0.1571(3) 0.6866(2) 0.0381(9) Uani 1 1 d D . . . .
H5A H 1.378(5) 0.169(3) 0.6499(15) 0.057 Uiso 1 1 d D U . . .
H5B H 1.360(5) 0.1011(18) 0.703(2) 0.057 Uiso 1 1 d D U . . .
H5C H 1.347(6) 0.201(3) 0.7192(18) 0.057 Uiso 1 1 d D U . . .
C6 C 1.0794(4) 0.2320(2) 0.64391(15) 0.0220(6) Uani 1 1 d . . . . .
N1 N 0.9270(3) 0.22881(18) 0.63013(14) 0.0238(6) Uani 1 1 d . . . . .
H1N H 0.875(5) 0.280(3) 0.6142(19) 0.029 Uiso 1 1 d . U . . .
N2 N 1.1520(3) 0.3055(2) 0.63302(15) 0.0275(6) Uani 1 1 d D . . . .
H2NA H 1.2509(13) 0.306(3) 0.640(2) 0.033 Uiso 1 1 d D U . . .
H2NB H 1.097(4) 0.3503(19) 0.620(2) 0.033 Uiso 1 1 d D U . . .
C7 C 0.8592(4) 0.7858(2) 0.69181(16) 0.0234(7) Uani 1 1 d D . . . .
H7 H 0.7497(14) 0.783(3) 0.6821(19) 0.028 Uiso 1 1 d D U . . .
C8 C 0.9365(4) 0.8524(2) 0.72163(16) 0.0243(7) Uani 1 1 d D . . . .
H8 H 0.879(4) 0.9011(18) 0.7385(18) 0.029 Uiso 1 1 d D U . . .
C9 C 1.0948(4) 0.8433(2) 0.73325(15) 0.0226(6) Uani 1 1 d D . . . .
H9 H 1.150(4) 0.8924(18) 0.7534(17) 0.027 Uiso 1 1 d D U . . .
C10 C 1.1702(4) 0.7693(2) 0.71562(15) 0.0229(7) Uani 1 1 d . . . . .
C11 C 1.3376(4) 0.7573(3) 0.72946(18) 0.0292(8) Uani 1 1 d D . . . .
H11A H 1.363(5) 0.7044(19) 0.7541(19) 0.044 Uiso 1 1 d D U . . .
H11B H 1.387(5) 0.755(3) 0.6893(12) 0.044 Uiso 1 1 d D U . . .
H11C H 1.384(5) 0.804(2) 0.7562(19) 0.044 Uiso 1 1 d D U . . .
C12 C 1.0845(4) 0.7008(2) 0.68489(16) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.9336(3) 0.7122(2) 0.67392(14) 0.0223(6) Uani 1 1 d . . . . .
H3N H 0.884(5) 0.674(3) 0.659(2) 0.027 Uiso 1 1 d . U . . .
N4 N 1.1469(3) 0.6271(2) 0.66567(15) 0.0283(7) Uani 1 1 d D . . . .
H4NA H 1.2459(13) 0.624(3) 0.670(2) 0.034 Uiso 1 1 d D U . . .
H4NB H 1.090(4) 0.5837(19) 0.6505(19) 0.034 Uiso 1 1 d D U . . .
C13A C 0.2558(7) 0.8344(4) 0.5626(3) 0.0322(16) Uiso 0.840(5) 1 d . U P A 1
H13A H 0.362071 0.833326 0.572298 0.039 Uiso 0.840(5) 1 calc R U P A 1
C14A C 0.1781(6) 0.9112(3) 0.5674(2) 0.0380(11) Uiso 0.840(5) 1 d . U P A 1
H14A H 0.226996 0.964008 0.581152 0.046 Uiso 0.840(5) 1 calc R U P A 1
C15A C 0.0211(9) 0.9080(5) 0.5507(3) 0.037(2) Uiso 0.840(5) 1 d . U P A 1
H15A H -0.035885 0.960494 0.554386 0.045 Uiso 0.840(5) 1 calc R U P A 1
C16A C -0.0528(5) 0.8352(3) 0.5299(2) 0.0294(9) Uiso 0.840(5) 1 d . U P A 1
C17A C -0.2175(6) 0.8363(3) 0.5108(2) 0.0302(11) Uiso 0.840(5) 1 d . U P A 1
H17A H -0.249920 0.777330 0.497212 0.045 Uiso 0.840(5) 1 calc R U P A 1
H17B H -0.274479 0.854546 0.546719 0.045 Uiso 0.840(5) 1 calc R U P A 1
H17C H -0.236630 0.877738 0.475871 0.045 Uiso 0.840(5) 1 calc R U P A 1
C18A C 0.0333(6) 0.7556(3) 0.5290(2) 0.0268(10) Uiso 0.840(5) 1 d . U P A 1
N5A N 0.1828(4) 0.7592(3) 0.54405(18) 0.032 Uiso 0.840(5) 1 d . U P A 1
H5A1 H 0.236219 0.710669 0.541806 0.032 Uiso 0.840(5) 1 calc R U P A 1
N6A N -0.0268(5) 0.6775(3) 0.51158(19) 0.0319(9) Uiso 0.840(5) 1 d . . P A 1
H6A1 H 0.031500 0.630771 0.510280 0.038 Uiso 0.840(5) 1 calc R U P A 1
H6A2 H -0.124567 0.673102 0.501464 0.038 Uiso 0.840(5) 1 calc R U P A 1
C13B C -0.2415(19) 0.8344(11) 0.5162(14) 0.04(2) Uiso 0.160(5) 1 d D U P A 2
H13B H -0.347329 0.833029 0.505394 0.048 Uiso 0.160(5) 1 calc R U P A 2
C14B C -0.1644(19) 0.9202(11) 0.5337(10) 0.032(5) Uiso 0.160(5) 1 d D U P A 2
H14B H -0.217923 0.974301 0.534370 0.038 Uiso 0.160(5) 1 calc R U P A 2
C15B C 0.0038(19) 0.9140(11) 0.5499(12) 0.022(10) Uiso 0.160(5) 1 d D U P A 2
H15B H 0.064594 0.963909 0.560682 0.027 Uiso 0.160(5) 1 calc R U P A 2
C16B C 0.0676(17) 0.8223(11) 0.5476(9) 0.020(4) Uiso 0.160(5) 1 d D U P A 2
C17B C 0.2354(18) 0.817(2) 0.5653(14) 0.031(8) Uiso 0.160(5) 1 d D U P A 2
H17D H 0.272053 0.874669 0.580120 0.047 Uiso 0.160(5) 1 calc R U P A 2
H17E H 0.253742 0.773624 0.599058 0.047 Uiso 0.160(5) 1 calc R U P A 2
H17F H 0.289166 0.799417 0.528389 0.047 Uiso 0.160(5) 1 calc R U P A 2
C18B C -0.0142(18) 0.7473(12) 0.5245(9) 0.012(4) Uiso 0.160(5) 1 d D U P A 2
N5B N -0.1633(15) 0.7629(9) 0.5160(7) 0.013(3) Uiso 0.160(5) 1 d D . P A 2
H5B1 H -0.218179 0.715317 0.508925 0.015 Uiso 0.160(5) 1 calc R U P A 2
N6B N 0.034(2) 0.6741(12) 0.5272(9) 0.023(4) Uiso 0.160(5) 1 d . . P A 2
H6B1 H -0.028172 0.629168 0.523591 0.027 Uiso 0.160(5) 1 calc R U P A 2
H6B2 H 0.132497 0.665163 0.532843 0.027 Uiso 0.160(5) 1 calc R U P A 2
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
O1 V1 O5 105.27(11) . . ?
O1 V1 O4 102.51(12) . . ?
O5 V1 O4 92.87(10) . . ?
O1 V1 O2 101.67(12) . . ?
O5 V1 O2 91.80(10) . . ?
O4 V1 O2 153.18(10) . . ?
O1 V1 O3 100.23(11) . . ?
O5 V1 O3 154.47(10) . . ?
O4 V1 O3 82.72(9) . . ?
O2 V1 O3 81.75(9) . . ?
O1 V1 O14 173.21(10) . . ?
O5 V1 O14 81.47(9) . . ?
O4 V1 O14 77.67(9) . . ?
O2 V1 O14 76.95(9) . . ?
O3 V1 O14 73.01(8) . . ?
O1 V1 V5 138.69(9) . . ?
O5 V1 V5 33.43(7) . . ?
O4 V1 V5 85.34(7) . . ?
O2 V1 V5 84.13(7) . . ?
O3 V1 V5 121.05(6) . . ?
O14 V1 V5 48.04(5) . . ?
O1 V1 V4 134.56(9) . . ?
O5 V1 V4 82.38(7) . . ?
O4 V1 V4 32.11(7) . . ?
O2 V1 V4 123.11(7) . . ?
O3 V1 V4 80.65(6) . . ?
O14 V1 V4 46.17(5) . . ?
V5 V1 V4 60.962(16) . . ?
O1 V1 V3 130.65(9) . . ?
O5 V1 V3 124.07(7) . . ?
O4 V1 V3 77.85(7) . . ?
O2 V1 V3 77.68(7) . . ?
O3 V1 V3 30.42(6) . . ?
O14 V1 V3 42.60(5) . . ?
V5 V1 V3 90.640(19) . . ?
V4 V1 V3 60.836(17) . . ?
O1 V1 V2 133.16(10) . . ?
O5 V1 V2 82.40(8) . . ?
O4 V1 V2 123.51(7) . . ?
O2 V1 V2 31.51(7) . . ?
O3 V1 V2 79.27(6) . . ?
O14 V1 V2 45.89(5) . . ?
V5 V1 V2 60.842(17) . . ?
V4 V1 V2 91.96(2) . . ?
V3 V1 V2 60.366(17) . . ?
O6 V2 O2 102.66(11) . . ?
O6 V2 O13 101.66(11) . . ?
O2 V2 O13 95.38(10) . . ?
O6 V2 O7 100.81(11) . . ?
O2 V2 O7 92.82(10) . . ?
O13 V2 O7 153.72(9) . . ?
O6 V2 O9 99.56(10) . 3_666 ?
O2 V2 O9 156.76(10) . 3_666 ?
O13 V2 O9 86.65(9) . 3_666 ?
O7 V2 O9 76.32(9) . 3_666 ?
O6 V2 O14 174.81(10) . . ?
O2 V2 O14 82.20(9) . . ?
O13 V2 O14 79.49(9) . . ?
O7 V2 O14 76.95(8) . . ?
O9 V2 O14 75.40(8) 3_666 . ?
O6 V2 V4 90.82(9) . 3_666 ?
O2 V2 V4 133.12(7) . 3_666 ?
O13 V2 V4 125.85(7) . 3_666 ?
O7 V2 V4 40.33(6) . 3_666 ?
O9 V2 V4 39.21(6) 3_666 3_666 ?
O14 V2 V4 84.46(6) . 3_666 ?
O6 V2 V1 136.17(9) . . ?
O2 V2 V1 33.84(7) . . ?
O13 V2 V1 83.47(7) . . ?
O7 V2 V1 89.69(7) . . ?
O9 V2 V1 124.26(6) 3_666 . ?
O14 V2 V1 48.86(6) . . ?
V4 V2 V1 121.52(2) 3_666 . ?
O6 V2 V3 136.42(8) . . ?
O2 V2 V3 78.58(7) . . ?
O13 V2 V3 121.75(7) . . ?
O7 V2 V3 36.38(6) . . ?
O9 V2 V3 80.69(6) 3_666 . ?
O14 V2 V3 42.27(5) . . ?
V4 V2 V3 61.912(17) 3_666 . ?
V1 V2 V3 59.750(16) . . ?
O6 V2 V5 134.42(8) . . ?
O2 V2 V5 84.13(7) . . ?
O13 V2 V5 32.96(7) . . ?
O7 V2 V5 124.08(7) . . ?
O9 V2 V5 85.18(6) 3_666 . ?
O14 V2 V5 47.25(5) . . ?
V4 V2 V5 117.32(2) 3_666 . ?
V1 V2 V5 58.871(17) . . ?
V3 V2 V5 89.148(19) . . ?
O3 V3 O8 106.74(11) . . ?
O3 V3 O7 97.20(10) . . ?
O8 V3 O7 96.99(10) . . ?
O3 V3 O9 97.71(10) . . ?
O8 V3 O9 96.00(10) . . ?
O7 V3 O9 156.48(9) . . ?
O3 V3 O14 87.54(10) . . ?
O8 V3 O14 165.70(10) . . ?
O7 V3 O14 81.34(9) . . ?
O9 V3 O14 81.24(9) . . ?
O3 V3 O14 165.85(10) . 3_666 ?
O8 V3 O14 87.40(9) . 3_666 ?
O7 V3 O14 80.79(9) . 3_666 ?
O9 V3 O14 80.31(9) . 3_666 ?
O14 V3 O14 78.31(9) . 3_666 ?
O3 V3 V5 145.63(8) . 3_666 ?
O8 V3 V5 38.89(7) . 3_666 ?
O7 V3 V5 89.18(7) . 3_666 ?
O9 V3 V5 88.71(7) . 3_666 ?
O14 V3 V5 126.83(6) . 3_666 ?
O14 V3 V5 48.52(6) 3_666 3_666 ?
O3 V3 V1 38.40(7) . . ?
O8 V3 V1 145.13(8) . . ?
O7 V3 V1 90.66(7) . . ?
O9 V3 V1 89.81(7) . . ?
O14 V3 V1 49.15(6) . . ?
O14 V3 V1 127.45(6) 3_666 . ?
V5 V3 V1 175.92(2) 3_666 . ?
O3 V3 V2 84.27(7) . . ?
O8 V3 V2 134.37(8) . . ?
O7 V3 V2 37.39(7) . . ?
O9 V3 V2 126.96(6) . . ?
O14 V3 V2 45.78(6) . . ?
O14 V3 V2 85.81(6) 3_666 . ?
V5 V3 V2 118.36(2) 3_666 . ?
V1 V3 V2 59.884(17) . . ?
O10 V4 O4 101.91(11) . . ?
O10 V4 O11 102.39(11) . . ?
O4 V4 O11 95.54(10) . . ?
O10 V4 O9 100.11(10) . . ?
O4 V4 O9 91.31(9) . . ?
O11 V4 O9 154.54(10) . . ?
O10 V4 O7 100.30(10) . 3_666 ?
O4 V4 O7 156.27(10) . 3_666 ?
O11 V4 O7 87.75(10) . 3_666 ?
O9 V4 O7 76.60(9) . 3_666 ?
O10 V4 O14 175.52(10) . . ?
O4 V4 O14 81.66(9) . . ?
O11 V4 O14 79.80(9) . . ?
O9 V4 O14 76.98(8) . . ?
O7 V4 O14 75.79(8) 3_666 . ?
O10 V4 V2 90.83(9) . 3_666 ?
O4 V4 V2 132.21(7) . 3_666 ?
O11 V4 V2 126.66(7) . 3_666 ?
O9 V4 V2 40.92(6) . 3_666 ?
O7 V4 V2 38.91(6) 3_666 3_666 ?
O14 V4 V2 84.75(6) . 3_666 ?
O10 V4 V1 134.78(9) . . ?
O4 V4 V1 33.24(7) . . ?
O11 V4 V1 83.20(7) . . ?
O9 V4 V1 89.37(6) . . ?
O7 V4 V1 124.87(6) 3_666 . ?
O14 V4 V1 49.08(6) . . ?
V2 V4 V1 121.90(2) 3_666 . ?
O10 V4 V5 135.31(9) . . ?
O4 V4 V5 84.43(7) . . ?
O11 V4 V5 33.13(7) . . ?
O9 V4 V5 124.16(6) . . ?
O7 V4 V5 85.68(6) 3_666 . ?
O14 V4 V5 47.26(5) . . ?
V2 V4 V5 117.56(2) 3_666 . ?
V1 V4 V5 59.008(17) . . ?
O12 V5 O5 103.41(11) . . ?
O12 V5 O13 101.73(11) . . ?
O5 V5 O13 91.66(10) . . ?
O12 V5 O11 101.85(11) . . ?
O5 V5 O11 90.38(10) . . ?
O13 V5 O11 155.16(10) . . ?
O12 V5 O8 99.50(11) . 3_666 ?
O5 V5 O8 157.08(9) . 3_666 ?
O13 V5 O8 84.12(9) . 3_666 ?
O11 V5 O8 84.42(9) . 3_666 ?
O12 V5 O14 174.62(10) . . ?
O5 V5 O14 81.96(9) . . ?
O13 V5 O14 77.97(9) . . ?
O11 V5 O14 77.81(9) . . ?
O8 V5 O14 75.12(8) 3_666 . ?
O12 V5 V1 135.89(9) . . ?
O5 V5 V1 32.48(7) . . ?
O13 V5 V1 84.79(7) . . ?
O11 V5 V1 83.72(7) . . ?
O8 V5 V1 124.60(6) 3_666 . ?
O14 V5 V1 49.48(5) . . ?
O12 V5 V3 130.72(9) . 3_666 ?
O5 V5 V3 125.86(7) . 3_666 ?
O13 V5 V3 79.55(7) . 3_666 ?
O11 V5 V3 79.22(7) . 3_666 ?
O8 V5 V3 31.22(6) 3_666 3_666 ?
O14 V5 V3 43.90(5) . 3_666 ?
V1 V5 V3 93.378(19) . 3_666 ?
O12 V5 V4 134.34(9) . . ?
O5 V5 V4 80.90(7) . . ?
O13 V5 V4 123.75(7) . . ?
O11 V5 V4 32.59(7) . . ?
O8 V5 V4 82.79(6) 3_666 . ?
O14 V5 V4 45.79(5) . . ?
V1 V5 V4 60.030(17) . . ?
V3 V5 V4 62.171(17) 3_666 . ?
O12 V5 V2 134.55(9) . . ?
O5 V5 V2 81.25(7) . . ?
O13 V5 V2 32.97(7) . . ?
O11 V5 V2 123.47(7) . . ?
O8 V5 V2 83.08(6) 3_666 . ?
O14 V5 V2 45.70(5) . . ?
V1 V5 V2 60.287(17) . . ?
V3 V5 V2 62.727(17) 3_666 . ?
V4 V5 V2 91.101(19) . . ?
V2 O2 V1 114.65(11) . . ?
V3 O3 V1 111.18(11) . . ?
V4 O4 V1 114.66(12) . . ?
V1 O5 V5 114.09(12) . . ?
V3 O7 V2 106.23(10) . . ?
V3 O7 V4 107.40(10) . 3_666 ?
V2 O7 V4 100.76(9) . 3_666 ?
V3 O8 V5 109.89(11) . 3_666 ?
V3 O9 V4 106.09(10) . . ?
V3 O9 V2 107.29(10) . 3_666 ?
V4 O9 V2 99.87(9) . 3_666 ?
V4 O11 V5 114.29(11) . . ?
V5 O13 V2 114.07(11) . . ?
V3 O14 V3 101.69(9) . 3_666 ?
V3 O14 V2 91.96(8) . . ?
V3 O14 V2 95.07(8) 3_666 . ?
V3 O14 V4 92.46(8) . . ?
V3 O14 V4 93.97(8) 3_666 . ?
V2 O14 V4 168.93(11) . . ?
V3 O14 V5 170.73(11) . . ?
V3 O14 V5 87.58(7) 3_666 . ?
V2 O14 V5 87.06(7) . . ?
V4 O14 V5 86.95(8) . . ?
V3 O14 V1 88.25(7) . . ?
V3 O14 V1 170.03(11) 3_666 . ?
V2 O14 V1 85.24(7) . . ?
V4 O14 V1 84.75(7) . . ?
V5 O14 V1 82.48(7) . . ?
N1 C1 C2 120.4(3) . . ?
C1 C2 C3 117.3(4) . . ?
C4 C3 C2 122.5(3) . . ?
C3 C4 C6 118.2(3) . . ?
C3 C4 C5 122.5(3) . . ?
C6 C4 C5 119.3(3) . . ?
N2 C6 N1 118.6(3) . . ?
N2 C6 C4 123.3(3) . . ?
N1 C6 C4 118.0(3) . . ?
C1 N1 C6 123.6(3) . . ?
C8 C7 N3 120.4(3) . . ?
C7 C8 C9 118.2(3) . . ?
C10 C9 C8 121.8(3) . . ?
C9 C10 C12 118.1(3) . . ?
C9 C10 C11 122.5(3) . . ?
C12 C10 C11 119.4(3) . . ?
N4 C12 N3 118.7(3) . . ?
N4 C12 C10 122.7(3) . . ?
N3 C12 C10 118.5(3) . . ?
C12 N3 C7 123.0(3) . . ?
N5A C13A C14A 120.7(5) . . ?
C13A C14A C15A 116.4(5) . . ?
C16A C15A C14A 124.0(7) . . ?
C15A C16A C18A 117.0(5) . . ?
C15A C16A C17A 121.8(5) . . ?
C18A C16A C17A 121.2(4) . . ?
N5A C18A N6A 118.0(5) . . ?
N5A C18A C16A 118.6(4) . . ?
N6A C18A C16A 123.4(5) . . ?
C18A N5A C13A 123.1(4) . . ?
N5B C13B C14B 119.8(13) . . ?
C13B C14B C15B 115.2(10) . . ?
C16B C15B C14B 114.6(10) . . ?
C18B C16B C15B 124.8(13) . . ?
C18B C16B C17B 121.0(18) . . ?
C15B C16B C17B 113.9(18) . . ?
N6B C18B N5B 121(2) . . ?
N6B C18B C16B 124.0(18) . . ?
N5B C18B C16B 112.3(13) . . ?
C13B N5B C18B 132.2(15) . . ?
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 1.609(2) . ?
V1 O5 1.799(2) . ?
V1 O4 1.864(2) . ?
V1 O2 1.901(2) . ?
V1 O3 2.064(2) . ?
V1 O14 2.345(2) . ?
V1 V5 3.0581(7) . ?
V1 V4 3.0903(7) . ?
V1 V3 3.0985(7) . ?
V1 V2 3.1028(8) . ?
V2 O6 1.616(2) . ?
V2 O2 1.784(2) . ?
V2 O13 1.860(2) . ?
V2 O7 1.972(2) . ?
V2 O9 2.051(2) 3_666 ?
V2 O14 2.236(2) . ?
V2 V4 3.0840(8) 3_666 ?
V2 V3 3.1178(7) . ?
V2 V5 3.1198(7) . ?
V3 O3 1.682(2) . ?
V3 O8 1.687(2) . ?
V3 O7 1.926(2) . ?
V3 O9 1.942(2) . ?
V3 O14 2.098(2) . ?
V3 O14 2.123(2) 3_666 ?
V3 V5 3.0592(7) 3_666 ?
V4 O10 1.615(2) . ?
V4 O4 1.807(2) . ?
V4 O11 1.843(2) . ?
V4 O9 1.979(2) . ?
V4 O7 2.032(2) 3_666 ?
V4 O14 2.239(2) . ?
V4 V5 3.1189(7) . ?
V5 O12 1.616(2) . ?
V5 O5 1.845(2) . ?
V5 O13 1.859(2) . ?
V5 O11 1.870(2) . ?
V5 O8 2.042(2) 3_666 ?
V5 O14 2.294(2) . ?
C1 N1 1.345(5) . ?
C1 C2 1.374(5) . ?
C2 C3 1.420(6) . ?
C3 C4 1.358(5) . ?
C4 C6 1.428(5) . ?
C4 C5 1.504(5) . ?
C6 N2 1.317(4) . ?
C6 N1 1.362(4) . ?
C7 C8 1.358(5) . ?
C7 N3 1.365(4) . ?
C8 C9 1.413(5) . ?
C9 C10 1.372(5) . ?
C10 C12 1.423(5) . ?
C10 C11 1.502(5) . ?
C12 N4 1.327(4) . ?
C12 N3 1.351(4) . ?
C13A N5A 1.359(7) . ?
C13A C14A 1.363(8) . ?
C14A C15A 1.412(9) . ?
C15A C16A 1.347(7) . ?
C16A C18A 1.432(6) . ?
C16A C17A 1.488(6) . ?
C18A N5A 1.342(7) . ?
C18A N6A 1.344(6) . ?
C13B N5B 1.289(14) . ?
C13B C14B 1.509(2) . ?
C14B C15B 1.509(2) . ?
C15B C16B 1.509(2) . ?
C16B C18B 1.42(3) . ?
C16B C17B 1.510(2) . ?
C18B N6B 1.19(2) . ?
C18B N5B 1.341(14) . ?
