# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MBV10
_database_code_depnum_ccdc_archive 'CCDC 2357605'
loop_
_audit_author_name
_audit_author_address
'Patrizia Rossi'
;University of Firenze
Italy
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_MBV10               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data reported in the cif file are those obtained by the best
MBV10 crystal we were able to find.
;
_vrf_PLAT306_MBV10               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2W Check 
RESPONSE: The hydrogen atoms of the water molecules were not introduced 
in the refinement.
;
_vrf_PLAT430_MBV10               
;
PROBLEM: Short Inter D...A Contact O1W ..O8W . 2.70 Ang. 
RESPONSE: The short distance is probably due to H-bond interactions.
The hydrogen atoms of the water molecules were not introduced in the refinement
;
# end Validation Reply Form
_publ_section_title_             
;
Exploring the interaction of decavanadate with methylene blue, 
toluidine blue and rhodamine B
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 N6 O20 S2 V5'
_chemical_formula_weight         1155.58

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.191(2)
_cell_length_b                   13.129(3)
_cell_length_c                   15.478(3)
_cell_angle_alpha                90.970(6)
_cell_angle_beta                 101.144(6)
_cell_angle_gamma                108.890(6)
_cell_volume                     2291.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6126
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      20.92

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             1178
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    1.155
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   ' SADABS-2016/2, Sheldrick (2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40861
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.538
_diffrn_reflns_theta_max         21.421
_diffrn_reflns_theta_full        21.421
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5174
_reflns_number_gt                3475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+7.3607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5174
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.093

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_23ampV10
_database_code_depnum_ccdc_archive 'CCDC 2357606'
loop_
_audit_author_name
_audit_author_address
'Patrizia Rossi'
;University of Firenze
Italy
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_23ampV10            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      72.06 Check 
RESPONSE: This difference is due to the presence, in the asymmetric unit,
of 2 water molecules that were not introduced in the refinement (they are
disordered and squeeze was used).
;
_vrf_PLAT601_23ampV10            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        102 Ang**3
RESPONSE: in the 102 Ang^3 void two water molecules (not introduced in the 
refinement) are located.
;
# end Validation Reply Form

_publ_section_title_             
;
Exploring the interaction of decavanadate with methylene blue, 
toluidine blue and rhodamine B
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H62 N12 O32 V10'
_chemical_formula_weight         1684.37

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   8.8451(5)
_cell_length_b                   15.2198(8)
_cell_length_c                   21.2242(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.605(2)
_cell_angle_gamma                90
_cell_volume                     2851.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.6767
_cell_measurement_theta_max      28.2779


_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    1.664
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.895
_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_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            230611
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.667
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7083
_reflns_number_gt                5791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+5.1309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7083
_refine_ls_number_parameters     434
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.892
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.133

