# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_dd27_134b_auto
_database_code_depnum_ccdc_archive 'CCDC 2495523'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2026-01-25 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2026-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 N4 O9 V2, 2(H2 O), 2(H4 N)'
_chemical_formula_sum            'C17 H26 N6 O11 V2'
_chemical_formula_weight         592.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H16N4O10V2
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4298(5)
_cell_length_b                   10.8957(6)
_cell_length_c                   11.9941(8)
_cell_angle_alpha                85.710(5)
_cell_angle_beta                 75.669(5)
_cell_angle_gamma                86.699(4)
_cell_volume                     1189.66(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6910
_cell_measurement_theta_min      2.2350
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.925
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00   7.00   0.50   12.00    --   -4.89 -36.00 -18.00  156
  2  ω    -17.00  65.00   0.50   12.00    --   -4.89  36.00 137.00  164
  3  ω    -23.00  12.00   0.50   12.00    --   -4.89 -99.00 -30.00   70
  4  ω    -22.00  23.00   0.50   12.00    --   -4.89 -99.00-150.00   90
  5  ω    -22.00  27.00   0.50   12.00    --    5.44 -99.00   0.00   98
  6  ω    -21.00  28.00   0.50   12.00    --    5.44 -99.00 -90.00   98
  7  ω    -63.00 -37.00   0.50   12.00    --    5.44 -19.00 120.00   52
  8  ω    -22.00   4.00   0.50   12.00    --    5.44 -19.00 120.00   52
  9  ω    -20.00   6.00   0.50   12.00    --    5.44 -99.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0604531000
_diffrn_orient_matrix_UB_12      -0.0343044000
_diffrn_orient_matrix_UB_13      0.0135172000
_diffrn_orient_matrix_UB_21      -0.0460100000
_diffrn_orient_matrix_UB_22      -0.0495491000
_diffrn_orient_matrix_UB_23      0.0235892000
_diffrn_orient_matrix_UB_31      0.0162953000
_diffrn_orient_matrix_UB_32      -0.0252349000
_diffrn_orient_matrix_UB_33      -0.0547808000
_diffrn_oxdiff_digest_hkl        
;
013e643fa0e0b9dc2e6b6c50212345f8061e1a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4570
_reflns_number_total             5998
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5998
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.093
_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)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11A = O11-H11B
 0.85 with sigma of 0.02
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 N6-H6A = N6-H6B
 0.85 with sigma of 0.02
 N5-H5A = N5-H5B
 0.85 with sigma of 0.02
 H10A-H10B
 1.34 with sigma of 0.04
 H11A-H11B
 1.34 with sigma of 0.04
 H6A-H6B
 1.34 with sigma of 0.04
 H5A-H5B
 1.34 with sigma of 0.04
 N6-H6B \\sim N6-H6A \\sim N6-H6D \\sim N6-H6C
 with sigma of 0.01
 N5-H5D \\sim N5-H5A \\sim N5-H5C \\sim N5-H5B
 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55977(3) 0.52758(3) 0.24481(3) 0.02602(10) Uani 1 1 d . . . . .
V2 V 0.84453(4) 0.12428(3) 0.20991(3) 0.03046(11) Uani 1 1 d . . . . .
O1 O 0.37459(16) 0.61553(14) 0.28110(12) 0.0359(3) Uani 1 1 d . . . . .
O2 O 0.66653(17) 0.63224(14) 0.17188(13) 0.0421(4) Uani 1 1 d . . . . .
O3 O 0.58346(17) 0.51160(14) 0.37618(12) 0.0384(4) Uani 1 1 d . . . . .
O4 O 1.03740(15) 0.15891(13) 0.21070(12) 0.0341(3) Uani 1 1 d . . . . .
O5 O 0.70306(16) 0.18190(13) 0.12271(12) 0.0339(3) Uani 1 1 d . . . . .
O6 O 0.88594(19) 0.00124(15) 0.13694(15) 0.0487(4) Uani 1 1 d . . . . .
O7 O 0.75474(18) 0.08287(16) 0.34100(13) 0.0466(4) Uani 1 1 d . . . . .
O8 O 0.18250(18) 0.79011(15) 0.36079(15) 0.0472(4) Uani 1 1 d . . . . .
O9 O 1.27444(17) 0.08368(15) 0.27353(14) 0.0417(4) Uani 1 1 d . . . . .
O10 O 0.3420(2) 0.1793(2) 0.64795(19) 0.0663(6) Uani 1 1 d D . . . .
H10A H 0.320(4) 0.209(3) 0.713(2) 0.099 Uiso 1 1 d D U . . .
H10B H 0.299(4) 0.113(2) 0.661(3) 0.099 Uiso 1 1 d D U . . .
O11 O 0.4729(2) 0.16261(16) -0.05854(16) 0.0527(5) Uani 1 1 d D . . . .
H11A H 0.479(4) 0.207(3) -0.006(2) 0.079 Uiso 1 1 d D U . . .
H11B H 0.425(3) 0.212(3) -0.092(2) 0.079 Uiso 1 1 d D U . . .
N1 N 0.45351(18) 0.42764(16) 0.14320(13) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.51325(19) 0.31241(16) 0.10763(14) 0.0332(4) Uani 1 1 d . . . . .
N3 N 0.68432(18) 0.37040(15) 0.20087(14) 0.0296(4) Uani 1 1 d . . . . .
N4 N 0.81025(17) 0.32346(15) 0.23043(13) 0.0272(3) Uani 1 1 d . . . . .
N5 N 0.6008(2) 0.2794(2) 0.50788(18) 0.0416(5) Uani 1 1 d D . . . .
H5A H 0.525(2) 0.239(2) 0.542(2) 0.062 Uiso 1 1 d D U . . .
H5B H 0.647(3) 0.228(2) 0.4602(19) 0.062 Uiso 1 1 d D U . . .
H5C H 0.657(3) 0.287(3) 0.5530(19) 0.053(8) Uiso 1 1 d D . . . .
H5D H 0.597(4) 0.3512(17) 0.474(3) 0.088(11) Uiso 1 1 d D . . . .
N6 N 0.2501(3) -0.0010(2) 0.0540(2) 0.0486(5) Uani 1 1 d D . . . .
H6A H 0.203(3) 0.037(3) 0.1120(17) 0.073 Uiso 1 1 d D U . . .
H6B H 0.314(3) 0.049(2) 0.017(2) 0.073 Uiso 1 1 d D U . . .
H6C H 0.192(3) -0.014(4) 0.013(3) 0.096(13) Uiso 1 1 d D . . . .
H6D H 0.288(4) -0.0727(17) 0.062(3) 0.088(12) Uiso 1 1 d D . . . .
C1 C 1.0850(2) 0.23324(18) 0.27698(16) 0.0284(4) Uani 1 1 d . . . . .
C2 C 1.2142(2) 0.1941(2) 0.31180(17) 0.0323(4) Uani 1 1 d . . . . .
C3 C 1.2676(2) 0.2665(2) 0.38155(18) 0.0387(5) Uani 1 1 d . . . . .
H3 H 1.350952 0.239913 0.406246 0.046 Uiso 1 1 calc R U . . .
C4 C 1.1979(2) 0.3777(2) 0.41449(18) 0.0389(5) Uani 1 1 d . . . . .
H4 H 1.234243 0.425431 0.461494 0.047 Uiso 1 1 calc R U . . .
C5 C 1.0748(2) 0.4183(2) 0.37797(17) 0.0343(5) Uani 1 1 d . . . . .
H5 H 1.030504 0.494515 0.398448 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0155(2) 0.34573(19) 0.31020(16) 0.0288(4) Uani 1 1 d . . . . .
C7 C 0.8845(2) 0.39218(18) 0.27605(16) 0.0283(4) Uani 1 1 d . . . . .
H7 H 0.853111 0.473803 0.287341 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6327(2) 0.28750(18) 0.14323(16) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.3390(2) 0.4631(2) 0.10589(17) 0.0331(4) Uani 1 1 d . . . . .
H9 H 0.313896 0.414746 0.053537 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2479(2) 0.5706(2) 0.13876(17) 0.0320(4) Uani 1 1 d . . . . .
C11 C 0.1300(2) 0.5994(2) 0.08875(19) 0.0423(5) Uani 1 1 d . . . . .
H11 H 0.118386 0.553915 0.029218 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0312(3) 0.6938(2) 0.1265(2) 0.0487(6) Uani 1 1 d . . . . .
H12 H -0.045636 0.713171 0.091558 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0463(2) 0.7606(2) 0.2173(2) 0.0452(6) Uani 1 1 d . . . . .
H13 H -0.021102 0.824195 0.243292 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1606(2) 0.7329(2) 0.26845(19) 0.0359(5) Uani 1 1 d . . . . .
C15 C 0.2670(2) 0.63917(19) 0.22810(17) 0.0311(4) Uani 1 1 d . . . . .
C16 C 1.3996(3) 0.0347(3) 0.3111(3) 0.0535(7) Uani 1 1 d . . . . .
H16A H 1.480707 0.086534 0.279795 0.080 Uiso 1 1 calc R U . . .
H16B H 1.424203 -0.046797 0.284938 0.080 Uiso 1 1 calc R U . . .
H16C H 1.378026 0.031226 0.393749 0.080 Uiso 1 1 calc R U . . .
C17 C 0.0670(3) 0.8704(2) 0.4198(2) 0.0503(6) Uani 1 1 d . . . . .
H17A H 0.054267 0.940499 0.369211 0.075 Uiso 1 1 calc R U . . .
H17B H 0.091678 0.897560 0.486701 0.075 Uiso 1 1 calc R U . . .
H17C H -0.022394 0.827000 0.442995 0.075 Uiso 1 1 calc R U . . .


_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 1.9106(14) . ?
V1 O2 1.6205(16) . ?
V1 O3 1.6407(14) . ?
V1 N1 2.1456(17) . ?
V1 N3 2.0462(16) . ?
V2 O4 1.8811(14) . ?
V2 O5 1.9400(14) . ?
V2 O6 1.6314(16) . ?
V2 O7 1.6344(16) . ?
V2 N4 2.1989(16) . ?
O1 C15 1.328(2) . ?
O4 C1 1.343(2) . ?
O5 C8 1.303(2) . ?
O8 C14 1.374(3) . ?
O8 C17 1.433(3) . ?
O9 C2 1.362(3) . ?
O9 C16 1.427(3) . ?
O10 H10A 0.837(17) . ?
O10 H10B 0.839(18) . ?
O11 H11A 0.836(17) . ?
O11 H11B 0.824(17) . ?
N1 N2 1.398(2) . ?
N1 C9 1.297(3) . ?
N2 C8 1.308(3) . ?
N3 N4 1.382(2) . ?
N3 C8 1.357(3) . ?
N4 C7 1.289(3) . ?
N5 H5A 0.855(10) . ?
N5 H5B 0.853(10) . ?
N5 H5C 0.855(11) . ?
N5 H5D 0.856(12) . ?
N6 H6A 0.848(10) . ?
N6 H6B 0.853(11) . ?
N6 H6C 0.852(12) . ?
N6 H6D 0.850(12) . ?
C1 C2 1.416(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(3) . ?
C6 C7 1.448(3) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.433(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.403(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 C15 1.414(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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 N1 82.63(6) . . ?
O1 V1 N3 151.13(7) . . ?
O2 V1 O1 102.01(8) . . ?
O2 V1 O3 108.81(9) . . ?
O2 V1 N1 114.34(7) . . ?
O2 V1 N3 101.31(8) . . ?
O3 V1 O1 97.16(7) . . ?
O3 V1 N1 135.93(8) . . ?
O3 V1 N3 91.19(7) . . ?
N3 V1 N1 72.36(6) . . ?
O4 V2 O5 136.92(7) . . ?
O4 V2 N4 82.05(6) . . ?
O5 V2 N4 73.63(6) . . ?
O6 V2 O4 96.64(8) . . ?
O6 V2 O5 91.42(7) . . ?
O6 V2 O7 108.35(9) . . ?
O6 V2 N4 154.96(8) . . ?
O7 V2 O4 109.20(8) . . ?
O7 V2 O5 108.10(8) . . ?
O7 V2 N4 95.53(8) . . ?
C15 O1 V1 134.80(13) . . ?
C1 O4 V2 129.47(12) . . ?
C8 O5 V2 119.63(12) . . ?
C14 O8 C17 117.77(19) . . ?
C2 O9 C16 118.06(19) . . ?
H10A O10 H10B 103(3) . . ?
H11A O11 H11B 98(3) . . ?
N2 N1 V1 118.79(12) . . ?
C9 N1 V1 127.42(14) . . ?
C9 N1 N2 113.76(17) . . ?
C8 N2 N1 109.55(16) . . ?
N4 N3 V1 131.01(13) . . ?
C8 N3 V1 118.22(13) . . ?
C8 N3 N4 110.35(15) . . ?
N3 N4 V2 112.38(12) . . ?
C7 N4 V2 127.06(13) . . ?
C7 N4 N3 120.15(16) . . ?
H5A N5 H5B 101(2) . . ?
H5A N5 H5C 111(3) . . ?
H5A N5 H5D 124(3) . . ?
H5B N5 H5C 104(3) . . ?
H5B N5 H5D 111(3) . . ?
H5C N5 H5D 104(3) . . ?
H6A N6 H6B 105(3) . . ?
H6A N6 H6C 109(3) . . ?
H6A N6 H6D 121(3) . . ?
H6B N6 H6C 110(3) . . ?
H6B N6 H6D 111(3) . . ?
H6C N6 H6D 101(3) . . ?
O4 C1 C2 117.06(17) . . ?
O4 C1 C6 123.35(17) . . ?
C6 C1 C2 119.58(18) . . ?
O9 C2 C1 114.90(18) . . ?
O9 C2 C3 125.47(19) . . ?
C3 C2 C1 119.62(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.32(18) . . ?
C1 C6 C7 122.42(18) . . ?
C5 C6 C7 118.25(18) . . ?
N4 C7 C6 121.80(18) . . ?
N4 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O5 C8 N2 119.51(18) . . ?
O5 C8 N3 119.71(17) . . ?
N2 C8 N3 120.78(17) . . ?
N1 C9 H9 117.3 . . ?
N1 C9 C10 125.3(2) . . ?
C10 C9 H9 117.3 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 C15 120.1(2) . . ?
C15 C10 C9 120.60(18) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
O8 C14 C13 124.9(2) . . ?
O8 C14 C15 114.23(19) . . ?
C13 C14 C15 120.9(2) . . ?
O1 C15 C10 123.36(18) . . ?
O1 C15 C14 118.50(19) . . ?
C10 C15 C14 118.01(19) . . ?
O9 C16 H16A 109.5 . . ?
O9 C16 H16B 109.5 . . ?
O9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O10 H10A O2 0.837(17) 2.32(2) 3.074(3) 149(3) 2_666 yes
O10 H10B O7 0.839(18) 2.22(2) 3.033(3) 163(4) 2_656 yes
O11 H11A N2 0.836(17) 1.945(18) 2.777(2) 174(3) . yes
O11 H11B O2 0.824(17) 2.134(19) 2.944(2) 167(3) 2_665 yes
N5 H5A O10 0.855(10) 1.986(12) 2.823(3) 166(3) . yes
N5 H5B O7 0.853(10) 2.238(11) 3.090(3) 176(3) . yes
N5 H5C O1 0.855(11) 2.28(2) 2.920(3) 132(2) 2_666 yes
N5 H5C O8 0.855(11) 2.136(17) 2.910(3) 150(3) 2_666 yes
N5 H5D O3 0.856(12) 2.048(12) 2.899(3) 172(3) . yes
N6 H6A O4 0.848(10) 2.166(16) 2.968(3) 158(3) 1_455 yes
N6 H6A O9 0.848(10) 2.30(3) 2.919(3) 130(3) 1_455 yes
N6 H6B O11 0.853(11) 1.992(11) 2.843(3) 175(3) . yes
N6 H6C O6 0.852(12) 2.093(19) 2.889(3) 155(4) 2_655 yes
N6 H6D O11 0.850(12) 2.40(3) 3.075(3) 137(3) 2_655 yes
C7 H7 O3 0.93 2.52 3.052(2) 116.2 . yes
C13 H13 O6 0.93 2.47 3.158(3) 130.8 1_465 yes
C16 H16A O5 0.96 2.65 3.557(3) 157.5 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O1 C15 C10 19.5(3) . . . . ?
V1 O1 C15 C14 -164.79(15) . . . . ?
V1 N1 N2 C8 -1.7(2) . . . . ?
V1 N1 C9 C10 -9.1(3) . . . . ?
V1 N3 N4 V2 158.79(10) . . . . ?
V1 N3 N4 C7 -14.3(3) . . . . ?
V1 N3 C8 O5 -174.13(14) . . . . ?
V1 N3 C8 N2 6.1(3) . . . . ?
V2 O4 C1 C2 143.51(15) . . . . ?
V2 O4 C1 C6 -37.7(3) . . . . ?
V2 O5 C8 N2 -162.61(15) . . . . ?
V2 O5 C8 N3 17.6(2) . . . . ?
V2 N4 C7 C6 6.8(3) . . . . ?
O4 C1 C2 O9 -0.4(3) . . . . ?
O4 C1 C2 C3 -179.24(18) . . . . ?
O4 C1 C6 C5 -178.89(19) . . . . ?
O4 C1 C6 C7 0.2(3) . . . . ?
O5 V2 O4 C1 96.79(18) . . . . ?
O6 V2 O4 C1 -163.95(17) . . . . ?
O7 V2 O4 C1 -51.85(18) . . . . ?
O8 C14 C15 O1 0.0(3) . . . . ?
O8 C14 C15 C10 176.02(18) . . . . ?
O9 C2 C3 C4 179.5(2) . . . . ?
N1 N2 C8 O5 177.55(16) . . . . ?
N1 N2 C8 N3 -2.7(3) . . . . ?
N1 C9 C10 C11 178.2(2) . . . . ?
N1 C9 C10 C15 -8.3(3) . . . . ?
N2 N1 C9 C10 173.21(18) . . . . ?
N3 N4 C7 C6 178.82(17) . . . . ?
N4 V2 O4 C1 41.27(17) . . . . ?
N4 N3 C8 O5 -0.7(2) . . . . ?
N4 N3 C8 N2 179.48(18) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C1 C6 C7 N4 12.4(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C6 C7 178.98(18) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C4 C5 C6 C7 178.94(19) . . . . ?
C5 C6 C7 N4 -168.47(19) . . . . ?
C6 C1 C2 O9 -179.18(17) . . . . ?
C6 C1 C2 C3 1.9(3) . . . . ?
C8 N3 N4 V2 -13.50(18) . . . . ?
C8 N3 N4 C7 173.38(18) . . . . ?
C9 N1 N2 C8 176.25(18) . . . . ?
C9 C10 C11 C12 173.1(2) . . . . ?
C9 C10 C15 O1 5.1(3) . . . . ?
C9 C10 C15 C14 -170.63(19) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C11 C10 C15 O1 178.6(2) . . . . ?
C11 C10 C15 C14 2.8(3) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 O8 -177.6(2) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C13 C14 C15 O1 -179.6(2) . . . . ?
C13 C14 C15 C10 -3.6(3) . . . . ?
C15 C10 C11 C12 -0.4(3) . . . . ?
C16 O9 C2 C1 -176.2(2) . . . . ?
C16 O9 C2 C3 2.6(3) . . . . ?
C17 O8 C14 C13 10.4(3) . . . . ?
C17 O8 C14 C15 -169.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_shs_251_didr_auto
_database_code_depnum_ccdc_archive 'CCDC 2495527'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2026-01-25 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2026-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17.5 Cs2 N4 O11 V2'
_chemical_formula_sum            'C17 H17.50 Cs2 N4 O11 V2'
_chemical_formula_weight         821.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H11Cs2N4O11V2
_chemical_oxdiff_usercomment     DD30_52
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.2470(2)
_cell_length_b                   16.4323(2)
_cell_length_c                   19.9683(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.6230(10)
_cell_angle_gamma                90
_cell_volume                     4955.89(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14013
_cell_measurement_temperature    199.9(4)
_cell_measurement_theta_max      76.0150
_cell_measurement_theta_min      3.9530
_shelx_estimated_absorpt_T_max   0.201
_shelx_estimated_absorpt_T_min   0.067
_exptl_absorpt_coefficient_mu    29.472
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3132
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -1 1 0.0345
-10 2 2 0.0346
-1 10 4 0.1139
-1 0 -11 0.0588
-7 -8 4 0.0730
6 8 -7 0.0856
1 0 11 0.0846
-10 0 9 0.0614
10 0 -9 0.0360
10 0 -3 0.0329
7 -8 -6 0.0741
7 7 2 0.0811
-1 -10 3 0.0660
7 0 5 0.0488

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9181 -0.8485 0.5130 -0.0778 -0.6237 0.7778
-10.0414 1.8623 1.5403 -0.1022 -0.8053 0.5840
-0.7106 10.1728 3.8758 -0.0939 -0.6984 -0.7095
-1.1984 0.0281 -11.4243 0.8522 -0.2011 0.4831
-6.8232 -8.0982 4.0417 -0.4754 0.1172 0.8719
6.2587 7.8077 -6.8816 0.6808 -0.1655 -0.7135
1.2293 0.0086 11.4062 -0.8500 0.2005 -0.4870
-9.6731 0.3290 9.1607 -0.7011 -0.5985 0.3876
9.6160 -0.4702 -9.2681 0.7063 0.6030 -0.3709
10.4270 0.0825 -2.9311 0.2449 0.6862 -0.6849
6.6873 -7.7664 -6.1611 0.3254 0.9259 0.1920
6.9846 6.7439 1.6988 0.0201 0.0441 -0.9988
-1.4722 -10.3411 3.1218 -0.4378 0.6300 0.6415
7.3669 0.2578 5.2769 -0.3726 0.5461 -0.7503

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         3.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -26.00   0.50    1.00    --  -91.75  45.00  90.00   50
  2  ω    -75.00 -22.00   0.50    1.00    --  -91.75  65.00  -6.00  106
  3  ω    -46.00 -21.00   0.50    1.00    --  -91.75  45.00 -90.00   50
  4  ω    -50.00 -20.00   0.50    1.00    --  -91.75  45.00-180.00   60
  5  ω    -50.00 -20.00   0.50    1.00    --  -91.75  45.00 150.00   60
  6  ω    -41.00  17.00   0.50    0.50    --  -47.88  65.00  -6.00  116
  7  ω     49.00  93.00   0.50    0.50    --   47.88-125.00  30.00   88
  8  ω   -119.00 -30.00   0.50    0.50    --  -47.88 -65.00-141.00  178
  9  ω   -159.00-102.00   0.50    1.00    --  -91.75 -65.00-141.00  114
 10  ω   -161.00 -79.00   0.50    1.00    --  -91.75 -45.00 -90.00  164
 11  ω     41.00  73.00   0.50    1.00    --  106.56 -65.00-141.00   64
 12  ω     34.00  59.00   0.50    1.00    --  106.56 -61.00 -90.00   50
 13  ω     39.00  65.00   0.50    1.00    --  106.56 -61.00   0.00   52
 14  ω     34.00  66.00   0.50    1.00    --  106.56 -61.00  90.00   64
 15  ω     43.00  69.00   0.50    1.00    --  106.56 -61.00 150.00   52
 16  ω     97.00 178.00   0.50    1.00    --  106.56  45.00  90.00  162
 17  ω    133.00 178.00   0.50    1.00    --  106.56  65.00  -6.00   90
 18  ω    100.00 167.00   0.50    1.00    --  106.56  77.00 -60.00  134
 19  ω     50.00  76.00   0.50    0.50    --   47.88  65.00  -6.00   52
 20  ω    -26.00  17.00   0.50    0.50    --   47.88 -19.00  60.00   86
 21  ω     -3.00  31.00   0.50    0.50    --   47.88 -65.00-141.00   68
 22  ω     97.00 122.00   0.50    1.00    --  106.56 125.00  30.00   50
 23  ω    150.00 176.00   0.50    1.00    --  106.56 125.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0023133000
_diffrn_orient_matrix_UB_12      0.0194290000
_diffrn_orient_matrix_UB_13      -0.0747890000
_diffrn_orient_matrix_UB_21      0.0692042000
_diffrn_orient_matrix_UB_22      -0.0677003000
_diffrn_orient_matrix_UB_23      0.0101733000
_diffrn_orient_matrix_UB_31      -0.0749211000
_diffrn_orient_matrix_UB_32      -0.0618021000
_diffrn_orient_matrix_UB_33      -0.0345779000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4238
_reflns_number_total             4377
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.100a 64-bit (release 16-08-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.030
_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)+(0.0660P)²+9.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3WC,H3WD} of O3WX, {H3WA,H3WB} of O3W, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1WA,H1WB} of O1W
2. Restrained distances
 Cs1-O3W \\sim Cs1-O3WX
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(O3W) = Uiso(O3WX)
Uanis(Cs1X) = Uanis(Cs1)
4. Others
 Sof(Cs1X)=1-FVAR(1)
 Sof(Cs1)=FVAR(1)
 Fixed Sof: H2W(0.5) O3W(0.25) H3WA(0.25) H3WB(0.25) O3WX(0.25) H3WC(0.25)
 H3WD(0.25)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2W), O3W(H3WA,H3WB), O3WX(H3WC,H3WD)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cs1X Cs 0.8303(6) 0.0599(6) 0.7759(3) 0.0352(2) Uani 0.103(7) 1 d . . P . .
Cs1 Cs 0.84892(10) 0.07797(9) 0.77114(3) 0.0352(2) Uani 0.897(7) 1 d D . P . .
Cs2 Cs 0.14620(2) 0.30841(2) 0.36887(2) 0.02737(10) Uani 1 1 d . . . . .
V1 V 0.63439(4) 0.21127(4) 0.67854(3) 0.02306(15) Uani 1 1 d . . . . .
V2 V 0.40081(4) 0.35129(4) 0.47630(3) 0.02190(15) Uani 1 1 d . . . . .
O1 O 0.74617(19) -0.01830(17) 0.63627(15) 0.0350(6) Uani 1 1 d . . . . .
O1W O 0.8960(2) 0.2869(2) 0.8147(2) 0.0544(9) Uani 1 1 d . . . . .
H1WA H 0.841169 0.302068 0.796312 0.082 Uiso 1 1 d R U . . .
H1WB H 0.880839 0.286668 0.856382 0.082 Uiso 1 1 d R U . . .
O2W O 1.000000 -0.0079(3) 0.750000 0.0416(10) Uani 1 2 d S T P A .
H2W H 0.980860 -0.042412 0.713750 0.050 Uiso 0.5 1 d R U P . .
O2 O 0.68088(16) 0.12915(16) 0.63596(14) 0.0274(5) Uani 1 1 d . . . . .
O3W O 1.000000 0.2060(8) 0.750000 0.081(3) Uiso 0.5 2 d DS . P A 1
H3WA H 1.014400 0.242687 0.780510 0.097 Uiso 0.25 1 d R U P . .
H3WB H 0.977670 0.238617 0.712740 0.097 Uiso 0.25 1 d R U P . .
O3WX O 0.9620(12) 0.2150(10) 0.7147(11) 0.081(3) Uiso 0.25 1 d D . P A 2
H3WC H 0.980689 0.256258 0.744810 0.097 Uiso 0.25 1 d R U P . .
H3WD H 0.934729 0.240918 0.675839 0.097 Uiso 0.25 1 d R U P . .
O3 O 0.72396(17) 0.22402(17) 0.75192(14) 0.0297(6) Uani 1 1 d . . . . .
O4 O 0.55972(17) 0.16785(19) 0.70234(15) 0.0333(6) Uani 1 1 d . . . . .
O5 O 0.60461(18) 0.32728(17) 0.67659(14) 0.0309(6) Uani 1 1 d . . . . .
O6 O 0.44432(18) 0.33859(18) 0.41508(14) 0.0323(6) Uani 1 1 d . . . . .
O7 O 0.33927(17) 0.27229(17) 0.47569(15) 0.0329(6) Uani 1 1 d . . . . .
O8 O 0.30812(19) 0.42561(16) 0.42777(16) 0.0363(7) Uani 1 1 d . . . . .
O9 O 0.1842(2) 0.49034(18) 0.31501(16) 0.0415(7) Uani 1 1 d . . . . .
N1 N 0.55191(19) 0.23695(19) 0.56769(16) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.5069(2) 0.31012(18) 0.56020(17) 0.0252(7) Uani 1 1 d . . . . .
N3 N 0.5080(2) 0.42826(19) 0.62336(18) 0.0295(7) Uani 1 1 d . . . . .
N4 N 0.4406(2) 0.44565(19) 0.55664(17) 0.0249(6) Uani 1 1 d . . . . .
C1 C 0.7758(3) -0.1008(3) 0.6397(3) 0.0379(10) Uani 1 1 d . . . . .
H1A H 0.802921 -0.109193 0.603765 0.057 Uiso 1 1 calc R U . . .
H1B H 0.725243 -0.137604 0.629712 0.057 Uiso 1 1 calc R U . . .
H1C H 0.819503 -0.111927 0.687861 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6801(2) 0.0060(2) 0.5736(2) 0.0265(8) Uani 1 1 d . . . . .
C3 C 0.6470(3) -0.0413(3) 0.5127(2) 0.0328(9) Uani 1 1 d . . . . .
H3 H 0.669853 -0.094424 0.512522 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5796(3) -0.0114(3) 0.4509(2) 0.0337(9) Uani 1 1 d . . . . .
H4 H 0.557399 -0.043991 0.408684 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5459(3) 0.0647(2) 0.4515(2) 0.0307(8) Uani 1 1 d . . . . .
H5 H 0.500782 0.085074 0.409406 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5775(2) 0.1133(2) 0.5142(2) 0.0259(7) Uani 1 1 d . . . . .
C7 C 0.6456(2) 0.0849(2) 0.5756(2) 0.0255(8) Uani 1 1 d . . . . .
C8 C 0.5348(2) 0.1905(2) 0.5124(2) 0.0244(8) Uani 1 1 d . . . . .
H8 H 0.491791 0.208015 0.467930 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5403(2) 0.3553(2) 0.6207(2) 0.0261(7) Uani 1 1 d . . . . .
C10 C 0.4101(2) 0.5193(2) 0.5515(2) 0.0278(8) Uani 1 1 d . . . . .
H10 H 0.434971 0.553681 0.592306 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3420(2) 0.5535(2) 0.4893(2) 0.0271(8) Uani 1 1 d . . . . .
C12 C 0.3235(3) 0.6370(2) 0.4898(2) 0.0343(9) Uani 1 1 d . . . . .
H12 H 0.355478 0.669166 0.530680 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2592(3) 0.6723(3) 0.4314(3) 0.0406(10) Uani 1 1 d . . . . .
H13 H 0.247229 0.728788 0.431909 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2116(3) 0.6254(3) 0.3714(2) 0.0363(9) Uani 1 1 d . . . . .
H14 H 0.167626 0.650062 0.330885 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2286(3) 0.5421(2) 0.3708(2) 0.0310(8) Uani 1 1 d . . . . .
C16 C 0.2945(2) 0.5058(2) 0.4297(2) 0.0284(8) Uani 1 1 d . . . . .
C17 C 0.1208(4) 0.5257(3) 0.2511(3) 0.0566(14) Uani 1 1 d . . . . .
H17A H 0.095716 0.483093 0.214927 0.085 Uiso 1 1 calc R U . . .
H17B H 0.149975 0.566739 0.231939 0.085 Uiso 1 1 calc R U . . .
H17C H 0.073254 0.551382 0.262748 0.085 Uiso 1 1 calc R U . . .


_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
Cs1X Cs1 5.634(12) 2_756 ?
Cs1X O1 2.913(6) . ?
Cs1X O2W 3.188(8) . ?
Cs1X H2W 3.437(6) 2_756 ?
Cs1X O2 3.162(5) . ?
Cs1X O3WX 3.806(17) . ?
Cs1X O3 3.143(6) . ?
Cs1X O6 3.185(7) 8_556 ?
Cs1X O8 3.192(8) 8_556 ?
Cs1X O9 2.880(13) 8_556 ?
Cs1X N3 3.426(6) 4_646 ?
Cs1X H17B 3.43(3) 8_556 ?
Cs1 O1 3.038(3) . ?
Cs1 O1W 3.556(4) . ?
Cs1 O2W 2.993(2) . ?
Cs1 H2W 3.4106 . ?
Cs1 H2W 3.322(3) 2_756 ?
Cs1 O2 3.165(2) . ?
Cs1 O3W 3.375(9) . ?
Cs1 O3WX 3.352(11) . ?
Cs1 O3WX 3.73(2) 2_756 ?
Cs1 O3 3.075(3) . ?
Cs1 O6 3.043(3) 8_556 ?
Cs1 O8 3.428(4) 8_556 ?
Cs1 O9 3.304(4) 8_556 ?
Cs1 N3 3.505(3) 4_646 ?
Cs2 V1 4.3129(6) 7_556 ?
Cs2 V2 4.3322(6) 7_556 ?
Cs2 O3 3.083(3) 8_455 ?
Cs2 O4 3.121(3) 8_455 ?
Cs2 O4 3.140(3) 7_556 ?
Cs2 O7 3.132(3) . ?
Cs2 O7 3.303(3) 7_556 ?
Cs2 O8 3.120(3) . ?
Cs2 O9 3.311(3) . ?
Cs2 N2 3.819(3) 7_556 ?
Cs2 H1A 3.371(7) 5_656 ?
V1 O2 1.894(3) . ?
V1 O3 1.654(3) . ?
V1 O4 1.622(3) . ?
V1 O5 1.964(3) . ?
V1 N1 2.165(3) . ?
V2 O6 1.636(3) . ?
V2 O7 1.636(3) . ?
V2 O8 1.903(3) . ?
V2 N2 2.027(3) . ?
V2 N4 2.152(3) . ?
O1 C1 1.431(5) . ?
O1 C2 1.374(5) . ?
O1W H1WA 0.8649 . ?
O1W H1WB 0.9503 . ?
O2W H2W 0.8807 . ?
O2W H2W 0.8807 2_756 ?
O2 C7 1.342(5) . ?
O3W H3WA 0.8271 . ?
O3W H3WA 0.8271 . ?
O3W H3WA 0.8271 2_756 ?
O3W H3WB 0.8794 2_756 ?
O3W H3WB 0.8794 . ?
O3W H3WC 0.8758 . ?
O3W H3WC 0.88(2) 2_756 ?
O3WX H3WA 1.3538 . ?
O3WX H3WB 0.4744 . ?
O3WX H3WC 1.19(3) 2_756 ?
O3WX H3WC 0.8822 . ?
O3WX H3WC 0.8822 . ?
O3WX H3WD 0.8531 . ?
O5 C9 1.299(5) . ?
O8 C16 1.339(5) . ?
O9 C15 1.377(5) . ?
O9 C17 1.435(5) . ?
N1 N2 1.386(4) . ?
N1 C8 1.287(5) . ?
N2 C9 1.350(5) . ?
N3 N4 1.407(4) . ?
N3 C9 1.318(5) . ?
N4 C10 1.298(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.374(6) . ?
C2 C7 1.419(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C6 C7 1.395(5) . ?
C6 C8 1.439(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.439(5) . ?
C11 C12 1.406(5) . ?
C11 C16 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(6) . ?
C15 C16 1.399(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
Cs1 Cs1X H2W 34.49(16) 2_756 2_756 ?
Cs1 Cs1X H17B 138.1(7) 2_756 8_556 ?
O1 Cs1X Cs1 90.0(2) . 2_756 ?
O1 Cs1X O2W 79.59(15) . . ?
O1 Cs1X H2W 86.29(14) . 2_756 ?
O1 Cs1X O2 51.40(10) . . ?
O1 Cs1X O3WX 96.3(4) . . ?
O1 Cs1X O3 101.25(15) . . ?
O1 Cs1X O6 169.5(5) . 8_556 ?
O1 Cs1X O8 139.9(5) . 8_556 ?
O1 Cs1X N3 105.74(18) . 4_646 ?
O1 Cs1X H17B 55.4(6) . 8_556 ?
O2W Cs1X Cs1 23.50(16) . 2_756 ?
O2W Cs1X H2W 14.66(3) . 2_756 ?
O2W Cs1X O3WX 63.9(4) . . ?
O2W Cs1X O8 125.97(16) . 8_556 ?
O2W Cs1X N3 49.64(10) . 4_646 ?
O2W Cs1X H17B 117.0(7) . 8_556 ?
H2W Cs1X H17B 112.2 2_756 8_556 ?
O2 Cs1X Cs1 106.9(3) . 2_756 ?
O2 Cs1X O2W 114.3(2) . . ?
O2 Cs1X H2W 127.4(2) . 2_756 ?
O2 Cs1X O3WX 79.3(4) . . ?
O2 Cs1X O6 126.4(3) . 8_556 ?
O2 Cs1X O8 119.6(2) . 8_556 ?
O2 Cs1X N3 156.81(18) . 4_646 ?
O2 Cs1X H17B 71.8(2) . 8_556 ?
O3 Cs1X Cs1 114.8(3) . 2_756 ?
O3 Cs1X O2W 137.3(5) . . ?
O3 Cs1X H2W 149.0(5) . 2_756 ?
O3 Cs1X O2 49.96(10) . . ?
O3 Cs1X O3WX 73.7(4) . . ?
O3 Cs1X O6 78.11(17) . 8_556 ?
O3 Cs1X O8 80.36(14) . 8_556 ?
O3 Cs1X N3 153.0(2) . 4_646 ?
O3 Cs1X H17B 96.4(5) . 8_556 ?
O6 Cs1X Cs1 80.9(2) 8_556 2_756 ?
O6 Cs1X O2W 93.7(2) 8_556 . ?
O6 Cs1X H2W 89.11(19) 8_556 2_756 ?
O6 Cs1X O3WX 73.4(4) 8_556 . ?
O6 Cs1X O8 50.57(10) 8_556 8_556 ?
O6 Cs1X N3 75.21(13) 8_556 4_646 ?
O6 Cs1X H17B 135.0(7) 8_556 8_556 ?
O8 Cs1X Cs1 126.14(18) 8_556 2_756 ?
O8 Cs1X H2W 112.96(15) 8_556 2_756 ?
O8 Cs1X O3WX 121.9(4) 8_556 . ?
O8 Cs1X N3 79.62(17) 8_556 4_646 ?
O8 Cs1X H17B 84.5(6) 8_556 8_556 ?
O9 Cs1X Cs1 165.0(2) 8_556 2_756 ?
O9 Cs1X O1 89.4(3) 8_556 . ?
O9 Cs1X O2W 142.4(4) 8_556 . ?
O9 Cs1X H2W 130.5(3) 8_556 2_756 ?
O9 Cs1X O2 84.4(2) 8_556 . ?
O9 Cs1X O3WX 153.6(4) 8_556 . ?
O9 Cs1X O3 79.95(18) 8_556 . ?
O9 Cs1X O6 100.7(2) 8_556 8_556 ?
O9 Cs1X O8 51.01(18) 8_556 8_556 ?
O9 Cs1X N3 101.0(3) 8_556 4_646 ?
O9 Cs1X H17B 35.4(7) 8_556 8_556 ?
N3 Cs1X Cs1 64.84(17) 4_646 2_756 ?
N3 Cs1X H2W 35.05(8) 4_646 2_756 ?
N3 Cs1X O3WX 102.2(4) 4_646 . ?
N3 Cs1X H17B 99.5(4) 4_646 8_556 ?
O1 Cs1 O1W 135.90(9) . . ?
O1 Cs1 H2W 66.9 . . ?
O1 Cs1 H2W 86.42(6) . 2_756 ?
O1 Cs1 O2 50.41(7) . . ?
O1 Cs1 O3W 113.64(10) . . ?
O1 Cs1 O3WX 104.0(4) . . ?
O1 Cs1 O3WX 123.3(3) . 2_756 ?
O1 Cs1 O3 100.02(7) . . ?
O1 Cs1 O6 173.82(12) . 8_556 ?
O1 Cs1 O8 124.89(11) . 8_556 ?
O1 Cs1 O9 79.86(9) . 8_556 ?
O1 Cs1 N3 101.16(8) . 4_646 ?
O1W Cs1 H2W 122.5 . . ?
O1W Cs1 H2W 117.14(10) . 2_756 ?
O1W Cs1 O3WX 45.79(18) . 2_756 ?
O2W Cs1 O1 80.83(7) . . ?
O2W Cs1 O1W 112.12(11) . . ?
O2W Cs1 H2W 13.9 . . ?
O2W Cs1 H2W 14.885(16) . 2_756 ?
O2W Cs1 O2 119.97(5) . . ?
O2W Cs1 O3W 66.7(2) . . ?
O2W Cs1 O3WX 66.45(19) . 2_756 ?
O2W Cs1 O3WX 71.9(4) . . ?
O2W Cs1 O3 152.69(12) . . ?
O2W Cs1 O6 100.78(7) . 8_556 ?
O2W Cs1 O8 124.39(6) . 8_556 ?
O2W Cs1 O9 131.57(11) . 8_556 ?
O2W Cs1 N3 49.98(7) . 4_646 ?
H2W Cs1 H2W 23.1 . 2_756 ?
O2 Cs1 O1W 89.55(8) . . ?
O2 Cs1 H2W 108.6 . . ?
O2 Cs1 H2W 131.55(5) . 2_756 ?
O2 Cs1 O3W 99.57(11) . . ?
O2 Cs1 O3WX 109.3(3) . 2_756 ?
O2 Cs1 O3WX 86.7(4) . . ?
O2 Cs1 O8 112.75(8) . 8_556 ?
O2 Cs1 O9 77.76(8) . 8_556 ?
O2 Cs1 N3 150.67(9) . 4_646 ?
O3W Cs1 O1W 47.78(18) . . ?
O3W Cs1 H2W 75.1 . . ?
O3W Cs1 H2W 76.30(19) . 2_756 ?
O3W Cs1 O3WX 10.8(3) . 2_756 ?
O3W Cs1 O8 121.25(10) . 8_556 ?
O3W Cs1 N3 99.25(15) . 4_646 ?
O3WX Cs1 O1W 48.6(4) . . ?
O3WX Cs1 H2W 77.7 . . ?
O3WX Cs1 H2W 76.9 2_756 . ?
O3WX Cs1 N3 110.4(4) . 4_646 ?
O3 Cs1 O1W 49.40(8) . . ?
O3 Cs1 H2W 151.5 . . ?
O3 Cs1 H2W 164.86(12) . 2_756 ?
O3 Cs1 O2 50.49(7) . . ?
O3 Cs1 O3W 88.57(19) . . ?
O3 Cs1 O3WX 81.5(4) . . ?
O3 Cs1 O3WX 91.5(2) . 2_756 ?
O3 Cs1 O8 77.67(7) . 8_556 ?
O3 Cs1 O9 74.70(8) . 8_556 ?
O3 Cs1 N3 152.13(8) . 4_646 ?
O6 Cs1 O1W 49.08(9) 8_556 . ?
O6 Cs1 H2W 93.74(7) 8_556 2_756 ?
O6 Cs1 H2W 114.5 8_556 . ?
O6 Cs1 O2 131.68(8) 8_556 . ?
O6 Cs1 O3W 72.33(9) 8_556 . ?
O6 Cs1 O3WX 82.1(4) 8_556 . ?
O6 Cs1 O3WX 62.5(3) 8_556 2_756 ?
O6 Cs1 O3 81.33(7) 8_556 . ?
O6 Cs1 O8 49.34(7) 8_556 8_556 ?
O6 Cs1 O9 94.77(8) 8_556 8_556 ?
O6 Cs1 N3 75.78(8) 8_556 4_646 ?
O8 Cs1 O1W 83.67(8) 8_556 . ?
O8 Cs1 H2W 130.8 8_556 . ?
O8 Cs1 H2W 109.96(6) 8_556 2_756 ?
O8 Cs1 O3WX 111.8(3) 8_556 2_756 ?
O8 Cs1 N3 75.41(8) 8_556 4_646 ?
O9 Cs1 O1W 112.66(9) 8_556 . ?
O9 Cs1 H2W 124.3 8_556 . ?
O9 Cs1 H2W 120.14(9) 8_556 2_756 ?
O9 Cs1 O3W 160.44(18) 8_556 . ?
O9 Cs1 O3WX 155.4(2) 8_556 2_756 ?
O9 Cs1 O3WX 156.2(4) 8_556 . ?
O9 Cs1 O8 45.94(7) 8_556 8_556 ?
O9 Cs1 N3 91.43(9) 8_556 4_646 ?
N3 Cs1 O1W 119.71(8) 4_646 . ?
N3 Cs1 H2W 55.6 4_646 . ?
N3 Cs1 H2W 35.11(6) 4_646 2_756 ?
N3 Cs1 O3WX 91.9(3) 4_646 2_756 ?
Cs1X Cs2 Cs1 5.13(14) 8_455 8_455 ?
Cs1X Cs2 H1A 111.4(5) 8_455 5_656 ?
Cs1 Cs2 H1A 106.3(5) 8_455 5_656 ?
V1 Cs2 Cs1X 137.60(10) 7_556 8_455 ?
V1 Cs2 Cs1 140.420(17) 7_556 8_455 ?
V1 Cs2 V2 70.198(11) 7_556 7_556 ?
V1 Cs2 H1A 98.0(3) 7_556 5_656 ?
V2 Cs2 Cs1X 152.20(10) 7_556 8_455 ?
V2 Cs2 Cs1 148.93(2) 7_556 8_455 ?
V2 Cs2 H1A 52.6(6) 7_556 5_656 ?
O3 Cs2 Cs1X 42.86(14) 8_455 8_455 ?
O3 Cs2 Cs1 38.97(5) 8_455 8_455 ?
O3 Cs2 V1 121.05(5) 8_455 7_556 ?
O3 Cs2 V2 131.68(5) 8_455 7_556 ?
O3 Cs2 O4 110.12(7) 8_455 7_556 ?
O3 Cs2 O4 50.50(7) 8_455 8_455 ?
O3 Cs2 O7 137.31(7) 8_455 7_556 ?
O3 Cs2 O7 84.03(7) 8_455 . ?
O3 Cs2 O8 82.43(8) 8_455 . ?
O3 Cs2 O9 74.49(8) 8_455 . ?
O3 Cs2 N2 134.22(7) 8_455 7_556 ?
O3 Cs2 H1A 79.1(6) 8_455 5_656 ?
O4 Cs2 Cs1X 120.10(12) 7_556 8_455 ?
O4 Cs2 Cs1X 67.40(8) 8_455 8_455 ?
O4 Cs2 Cs1 123.07(5) 7_556 8_455 ?
O4 Cs2 Cs1 67.91(5) 8_455 8_455 ?
O4 Cs2 V1 17.52(5) 7_556 7_556 ?
O4 Cs2 V1 75.58(5) 8_455 7_556 ?
O4 Cs2 V2 135.04(5) 8_455 7_556 ?
O4 Cs2 V2 87.70(5) 7_556 7_556 ?
O4 Cs2 O4 61.04(9) 8_455 7_556 ?
O4 Cs2 O7 133.95(7) 8_455 . ?
O4 Cs2 O7 154.12(7) 8_455 7_556 ?
O4 Cs2 O7 99.83(7) 7_556 7_556 ?
O4 Cs2 O9 92.05(8) 7_556 . ?
O4 Cs2 O9 66.78(8) 8_455 . ?
O4 Cs2 N2 60.03(7) 7_556 7_556 ?
O4 Cs2 N2 111.09(7) 8_455 7_556 ?
O4 Cs2 H1A 110.53(15) 7_556 5_656 ?
O4 Cs2 H1A 106.3(5) 8_455 5_656 ?
O7 Cs2 Cs1X 137.40(8) 7_556 8_455 ?
O7 Cs2 Cs1X 74.16(11) . 8_455 ?
O7 Cs2 Cs1 135.94(5) 7_556 8_455 ?
O7 Cs2 Cs1 71.60(5) . 8_455 ?
O7 Cs2 V1 83.10(5) 7_556 7_556 ?
O7 Cs2 V1 147.95(5) . 7_556 ?
O7 Cs2 V2 78.16(5) . 7_556 ?
O7 Cs2 V2 19.35(5) 7_556 7_556 ?
O7 Cs2 O4 164.67(8) . 7_556 ?
O7 Cs2 O7 64.98(8) . 7_556 ?
O7 Cs2 O9 135.27(7) 7_556 . ?
O7 Cs2 O9 97.61(7) . . ?
O7 Cs2 N2 106.05(7) . 7_556 ?
O7 Cs2 N2 43.73(6) 7_556 7_556 ?
O7 Cs2 H1A 61.9(6) 7_556 5_656 ?
O7 Cs2 H1A 65.25(10) . 5_656 ?
O8 Cs2 Cs1X 43.82(10) . 8_455 ?
O8 Cs2 Cs1 45.66(6) . 8_455 ?
O8 Cs2 V1 143.64(5) . 7_556 ?
O8 Cs2 V2 116.79(6) . 7_556 ?
O8 Cs2 O4 134.73(7) . 7_556 ?
O8 Cs2 O4 108.09(8) . 8_455 ?
O8 Cs2 O7 97.77(7) . 7_556 ?
O8 Cs2 O7 50.69(7) . . ?
O8 Cs2 O9 48.16(7) . . ?
O8 Cs2 N2 138.51(8) . 7_556 ?
O8 Cs2 H1A 114.58(12) . 5_656 ?
O9 Cs2 Cs1X 38.52(17) . 8_455 ?
O9 Cs2 Cs1 43.64(6) . 8_455 ?
O9 Cs2 V1 107.75(5) . 7_556 ?
O9 Cs2 V2 151.84(6) . 7_556 ?
O9 Cs2 N2 143.68(7) . 7_556 ?
O9 Cs2 H1A 149.9(5) . 5_656 ?
N2 Cs2 Cs1X 177.07(14) 7_556 8_455 ?
N2 Cs2 Cs1 172.28(5) 7_556 8_455 ?
N2 Cs2 V1 42.52(5) 7_556 7_556 ?
N2 Cs2 V2 27.89(5) 7_556 7_556 ?
N2 Cs2 H1A 66.4(5) 7_556 5_656 ?
Cs1 V1 Cs2 137.72(4) . 7_556 ?
Cs2 V1 Cs1 76.76(2) 8_556 . ?
Cs2 V1 Cs2 82.596(12) 8_556 7_556 ?
O2 V1 Cs1 52.14(7) . . ?
O2 V1 Cs2 114.34(8) . 7_556 ?
O2 V1 Cs2 120.92(8) . 8_556 ?
O2 V1 O5 144.96(13) . . ?
O2 V1 N1 83.04(11) . . ?
O3 V1 Cs1 47.11(10) . . ?
O3 V1 Cs2 135.85(10) . 7_556 ?
O3 V1 Cs2 54.08(10) . 8_556 ?
O3 V1 O2 96.99(12) . . ?
O3 V1 O5 91.40(13) . . ?
O3 V1 N1 153.10(13) . . ?
O4 V1 Cs1 104.19(11) . . ?
O4 V1 Cs2 55.21(10) . 8_556 ?
O4 V1 Cs2 35.64(10) . 7_556 ?
O4 V1 O2 106.45(14) . . ?
O4 V1 O3 107.76(14) . . ?
O4 V1 O5 103.14(14) . . ?
O4 V1 N1 97.89(13) . . ?
O5 V1 Cs1 135.71(9) . . ?
O5 V1 Cs2 91.38(8) . 8_556 ?
O5 V1 Cs2 80.54(8) . 7_556 ?
O5 V1 N1 74.65(11) . . ?
N1 V1 Cs1 133.90(8) . . ?
N1 V1 Cs2 65.43(8) . 7_556 ?
N1 V1 Cs2 146.58(8) . 8_556 ?
Cs1X V2 Cs1 6.51(16) 8_455 8_455 ?
Cs1X V2 Cs2 150.70(7) 8_455 7_556 ?
Cs1 V2 Cs2 150.782(16) 8_455 7_556 ?
O6 V2 Cs1X 49.0(2) . 8_455 ?
O6 V2 Cs1 42.64(10) . 8_455 ?
O6 V2 Cs2 134.00(11) . 7_556 ?
O6 V2 O7 108.94(15) . . ?
O6 V2 O8 100.37(14) . . ?
O6 V2 N2 96.03(14) . . ?
O6 V2 N4 123.73(14) . . ?
O7 V2 Cs1X 109.41(12) . 8_455 ?
O7 V2 Cs1 108.81(10) . 8_455 ?
O7 V2 Cs2 41.98(10) . 7_556 ?
O7 V2 O8 97.97(13) . . ?
O7 V2 N2 94.16(13) . . ?
O7 V2 N4 126.31(14) . . ?
O8 V2 Cs1X 51.5(2) . 8_455 ?
O8 V2 Cs1 57.89(11) . 8_455 ?
O8 V2 Cs2 115.95(10) . 7_556 ?
O8 V2 N2 155.15(12) . . ?
O8 V2 N4 83.17(12) . . ?
N2 V2 Cs1X 142.15(18) . 8_455 ?
N2 V2 Cs1 136.96(10) . 8_455 ?
N2 V2 Cs2 61.82(10) . 7_556 ?
N2 V2 N4 72.18(12) . . ?
N4 V2 Cs1X 112.24(16) . 8_455 ?
N4 V2 Cs1 116.23(9) . 8_455 ?
N4 V2 Cs2 89.31(9) . 7_556 ?
Cs1X O1 Cs1 8.5(2) . . ?
C1 O1 Cs1X 110.0(3) . . ?
C1 O1 Cs1 112.7(2) . . ?
C2 O1 Cs1X 132.6(2) . . ?
C2 O1 Cs1 130.2(2) . . ?
C2 O1 C1 117.1(3) . . ?
Cs1 O1W H1WA 94.5 . . ?
Cs1 O1W H1WB 96.2 . . ?
H1WA O1W H1WB 79.4 . . ?
Cs1X O2W Cs1X 139.1(5) 2_756 . ?
Cs1X O2W H2W 107.1 . . ?
Cs1X O2W H2W 98.99(17) . 2_756 ?
Cs1X O2W H2W 107.08(14) 2_756 2_756 ?
Cs1X O2W H2W 99.0 2_756 . ?
Cs1 O2W Cs1X 7.69(18) 2_756 2_756 ?
Cs1 O2W Cs1X 7.69(18) . . ?
Cs1 O2W Cs1X 131.4(3) 2_756 . ?
Cs1 O2W Cs1X 131.4(3) . 2_756 ?
Cs1 O2W Cs1 123.72(17) 2_756 . ?
Cs1 O2W H2W 104.3 2_756 . ?
Cs1 O2W H2W 111.1 . . ?
Cs1 O2W H2W 104.30(5) . 2_756 ?
Cs1 O2W H2W 111.08(5) 2_756 2_756 ?
H2W O2W H2W 99.9 . 2_756 ?
Cs1X O2 Cs1 8.3(2) . . ?
V1 O2 Cs1X 99.38(13) . . ?
V1 O2 Cs1 99.66(10) . . ?
C7 O2 Cs1X 122.2(2) . . ?
C7 O2 Cs1 124.8(2) . . ?
C7 O2 V1 132.9(2) . . ?
Cs1 O3W Cs1 102.9(4) 2_756 . ?
Cs1 O3W H3WA 121.67(11) . 2_756 ?
Cs1 O3W H3WA 112.5 . . ?
Cs1 O3W H3WA 112.55(12) 2_756 2_756 ?
Cs1 O3W H3WA 121.7 2_756 . ?
Cs1 O3W H3WB 111.5 2_756 . ?
Cs1 O3W H3WB 111.49(9) . 2_756 ?
Cs1 O3W H3WB 113.2 . . ?
Cs1 O3W H3WB 113.16(9) 2_756 2_756 ?
Cs1 O3W H3WC 144.9 2_756 . ?
Cs1 O3W H3WC 110.9(9) 2_756 2_756 ?
Cs1 O3W H3WC 110.9 . . ?
Cs1 O3W H3WC 144.9(8) . 2_756 ?
H3WA O3W Cs1 112.5 . . ?
H3WA O3W Cs1 121.7 . 2_756 ?
H3WA O3W H3WA 0.0 . . ?
H3WA O3W H3WA 86.4 . 2_756 ?
H3WA O3W H3WA 86.4 . 2_756 ?
H3WA O3W H3WB 10.4 . 2_756 ?
H3WA O3W H3WB 95.5 . . ?
H3WA O3W H3WB 10.4 . 2_756 ?
H3WA O3W H3WB 95.5 . . ?
H3WA O3W H3WC 40.0 . 2_756 ?
H3WA O3W H3WC 52.5 . . ?
H3WA O3W H3WC 52.5 . . ?
H3WA O3W H3WC 40.0 . 2_756 ?
H3WB O3W H3WA 10.4 . 2_756 ?
H3WB O3W H3WA 95.5 2_756 2_756 ?
H3WB O3W H3WB 104.9 . 2_756 ?
H3WB O3W H3WC 46.2 2_756 2_756 ?
H3WB O3W H3WC 46.2 . . ?
H3WB O3W H3WC 62.9 . 2_756 ?
H3WC O3W H3WA 40.0 . 2_756 ?
H3WC O3W H3WA 52.5 2_756 2_756 ?
H3WC O3W H3WB 62.9 . 2_756 ?
H3WC O3W H3WC 38.9 . 2_756 ?
Cs1X O3WX H3WA 98.1 . . ?
Cs1X O3WX H3WA 153(2) . 2_756 ?
Cs1X O3WX H3WB 96.4(5) . 2_756 ?
Cs1X O3WX H3WB 163.4 . . ?
Cs1X O3WX H3WC 123.6(19) . 2_756 ?
Cs1X O3WX H3WC 113.0 . . ?
Cs1X O3WX H3WD 117.5 . . ?
Cs1 O3WX Cs1X 96.7(4) 2_756 . ?
Cs1 O3WX Cs1X 0.95(9) . . ?
Cs1 O3WX Cs1 96.2(4) . 2_756 ?
Cs1 O3WX H3WA 97.3 . . ?
Cs1 O3WX H3WA 89(2) 2_756 2_756 ?
Cs1 O3WX H3WA 152(2) . 2_756 ?
Cs1 O3WX H3WA 85.6 2_756 . ?
Cs1 O3WX H3WB 95.5(6) . 2_756 ?
Cs1 O3WX H3WB 92.7 2_756 . ?
Cs1 O3WX H3WB 81.6(9) 2_756 2_756 ?
Cs1 O3WX H3WB 163.0 . . ?
Cs1 O3WX H3WC 110.2 2_756 . ?
Cs1 O3WX H3WC 112.5 . . ?
Cs1 O3WX H3WC 123(2) . 2_756 ?
Cs1 O3WX H3WC 82.9(13) 2_756 2_756 ?
Cs1 O3WX H3WD 120.4 2_756 . ?
Cs1 O3WX H3WD 118.5 . . ?
H3WA O3WX H3WA 55.7 . 2_756 ?
H3WA O3WX H3WB 4.6 . 2_756 ?
H3WA O3WX H3WB 69.0 . . ?
H3WA O3WX H3WC 31.3 . . ?
H3WA O3WX H3WC 25.5 . 2_756 ?
H3WA O3WX H3WD 130.2 . . ?
H3WB O3WX H3WA 13.5 . 2_756 ?
H3WB O3WX H3WA 58.1 2_756 2_756 ?
H3WB O3WX H3WB 71.5 . 2_756 ?
H3WB O3WX H3WC 27.5 2_756 2_756 ?
H3WB O3WX H3WC 44.1 . 2_756 ?
H3WB O3WX H3WC 50.7 . . ?
H3WB O3WX H3WD 68.2 . . ?
H3WC O3WX Cs1X 113.0 . . ?
H3WC O3WX Cs1 112.5 . . ?
H3WC O3WX Cs1 110.2 . 2_756 ?
H3WC O3WX H3WA 40.9 . 2_756 ?
H3WC O3WX H3WA 30.7 2_756 2_756 ?
H3WC O3WX H3WA 31.3 . . ?
H3WC O3WX H3WA 40.9 . 2_756 ?
H3WC O3WX H3WB 35.8 . 2_756 ?
H3WC O3WX H3WB 35.8 . 2_756 ?
H3WC O3WX H3WB 50.7 . . ?
H3WC O3WX H3WC 0.0 . . ?
H3WC O3WX H3WC 27.8 . 2_756 ?
H3WC O3WX H3WC 27.8 . 2_756 ?
H3WC O3WX H3WD 99.7 . . ?
H3WC O3WX H3WD 99.7 . . ?
H3WD O3WX H3WA 81.2 . 2_756 ?
H3WD O3WX H3WB 134.3 . 2_756 ?
H3WD O3WX H3WC 110.2 . 2_756 ?
Cs1 O3 Cs1X 8.4(2) . . ?
Cs1 O3 Cs2 101.92(9) . 8_556 ?
Cs2 O3 Cs1X 95.3(2) 8_556 . ?
V1 O3 Cs1X 106.32(18) . . ?
V1 O3 Cs1 109.67(12) . . ?
V1 O3 Cs2 100.17(12) . 8_556 ?
Cs2 O4 Cs2 116.95(9) 8_556 7_556 ?
V1 O4 Cs2 126.85(14) . 7_556 ?
V1 O4 Cs2 99.53(12) . 8_556 ?
C9 O5 V1 118.4(2) . . ?
Cs1 O6 Cs1X 8.02(19) 8_455 8_455 ?
V2 O6 Cs1X 108.2(3) . 8_455 ?
V2 O6 Cs1 116.01(14) . 8_455 ?
Cs2 O7 Cs2 115.02(8) . 7_556 ?
V2 O7 Cs2 118.67(13) . 7_556 ?
V2 O7 Cs2 108.10(12) . . ?
Cs1X O8 Cs1 6.80(19) 8_455 8_455 ?
Cs2 O8 Cs1X 93.59(11) . 8_455 ?
Cs2 O8 Cs1 93.73(7) . 8_455 ?
V2 O8 Cs1X 100.7(2) . 8_455 ?
V2 O8 Cs1 94.06(12) . 8_455 ?
V2 O8 Cs2 101.24(11) . . ?
C16 O8 Cs1X 91.8(3) . 8_455 ?
C16 O8 Cs1 97.6(2) . 8_455 ?
C16 O8 Cs2 119.6(2) . . ?
C16 O8 V2 136.4(3) . . ?
Cs1X O9 Cs1 3.20(13) 8_455 8_455 ?
Cs1X O9 Cs2 95.74(16) 8_455 . ?
Cs1 O9 Cs2 92.61(7) 8_455 . ?
C15 O9 Cs1X 99.1(3) . 8_455 ?
C15 O9 Cs1 101.0(2) . 8_455 ?
C15 O9 Cs2 113.6(2) . . ?
C15 O9 C17 117.4(3) . . ?
C17 O9 Cs1X 105.6(3) . 8_455 ?
C17 O9 Cs1 106.7(3) . 8_455 ?
C17 O9 Cs2 119.7(3) . . ?
N2 N1 V1 112.5(2) . . ?
C8 N1 V1 128.2(3) . . ?
C8 N1 N2 119.0(3) . . ?
V2 N2 Cs2 90.29(11) . 7_556 ?
N1 N2 Cs2 84.68(19) . 7_556 ?
N1 N2 V2 129.3(2) . . ?
C9 N2 Cs2 92.9(2) . 7_556 ?
C9 N2 V2 119.7(2) . . ?
C9 N2 N1 111.0(3) . . ?
Cs1X N3 Cs1 7.46(19) 4_656 4_656 ?
N4 N3 Cs1X 126.1(2) . 4_656 ?
N4 N3 Cs1 122.6(2) . 4_656 ?
C9 N3 Cs1X 111.5(3) . 4_656 ?
C9 N3 Cs1 118.5(2) . 4_656 ?
C9 N3 N4 109.3(3) . . ?
N3 N4 V2 118.3(2) . . ?
C10 N4 V2 127.8(3) . . ?
C10 N4 N3 113.9(3) . . ?
Cs1 C1 H1A 120.1 . . ?
Cs1 C1 H1B 129.7 . . ?
Cs1 C1 H1C 62.6 . . ?
Cs2 C1 Cs1 136.17(12) 5_656 . ?
Cs2 C1 H1A 65.0 5_656 . ?
Cs2 C1 H1B 72.2 5_656 . ?
Cs2 C1 H1C 74.5 5_656 . ?
O1 C1 Cs1 47.12(18) . . ?
O1 C1 Cs2 174.3(3) . 5_656 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.1(3) . . ?
O1 C2 C7 115.1(3) . . ?
C3 C2 C7 120.8(3) . . ?
Cs2 C3 H3 44.6 3_545 . ?
C2 C3 Cs2 158.6(3) . 3_545 ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 Cs2 77.1(2) . 3_545 ?
C4 C3 H3 119.8 . . ?
Cs2 C4 H4 40.6 3_545 . ?
C3 C4 Cs2 81.4(2) . 3_545 ?
C3 C4 H4 120.1 . . ?
C5 C4 Cs2 155.8(3) . 3_545 ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C8 117.5(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C8 122.3(3) . . ?
O2 C7 C2 118.6(3) . . ?
O2 C7 C6 123.1(3) . . ?
C6 C7 C2 118.3(3) . . ?
N1 C8 C6 123.5(3) . . ?
N1 C8 H8 118.2 . . ?
C6 C8 H8 118.2 . . ?
O5 C9 N2 120.3(3) . . ?
O5 C9 N3 119.6(3) . . ?
N3 C9 N2 120.1(3) . . ?
N4 C10 H10 117.2 . . ?
N4 C10 C11 125.5(4) . . ?
C11 C10 H10 117.2 . . ?
C12 C11 C10 118.2(4) . . ?
C16 C11 C10 121.7(3) . . ?
C16 C11 C12 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
Cs1X C15 Cs1 2.46(10) 8_455 8_455 ?
O9 C15 Cs1X 57.2(2) . 8_455 ?
O9 C15 Cs1 58.3(2) . 8_455 ?
O9 C15 C14 124.4(4) . . ?
O9 C15 C16 115.3(3) . . ?
C14 C15 Cs1X 128.9(3) . 8_455 ?
C14 C15 Cs1 130.7(3) . 8_455 ?
C14 C15 C16 120.3(4) . . ?
C16 C15 Cs1X 83.0(3) . 8_455 ?
C16 C15 Cs1 80.6(2) . 8_455 ?
Cs1X C16 Cs1 4.76(14) 8_455 8_455 ?
O8 C16 Cs1X 65.7(3) . 8_455 ?
O8 C16 Cs1 62.2(2) . 8_455 ?
O8 C16 C11 122.1(3) . . ?
O8 C16 C15 118.6(4) . . ?
C11 C16 Cs1X 134.7(3) . 8_455 ?
C11 C16 Cs1 132.9(2) . 8_455 ?
C11 C16 C15 119.2(4) . . ?
C15 C16 Cs1X 73.6(3) . 8_455 ?
C15 C16 Cs1 78.3(2) . 8_455 ?
Cs1X C17 H17A 86.3 8_455 . ?
Cs1X C17 H17B 75.5 8_455 . ?
Cs1X C17 H17C 159.6 8_455 . ?
O9 C17 Cs1X 51.5(3) . 8_455 ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O3 0.86 2.19 2.805(4) 127.4 . yes
O3W H3WA O1W 0.83 2.38 2.812(8) 113.3 . yes
O3WX H3WB O1W 0.47 2.44 2.841(13) 143.8 2_756 yes
O3WX H3WC O1W 0.88 2.35 2.85(2) 116.0 . yes
C8 H8 O6 0.95 2.39 3.124(5) 133.8 . yes
C17 H17A O4 0.98 2.54 3.367(6) 142.0 8_455 yes
C17 H17B O1W 0.98 2.59 3.319(6) 131.5 5_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1X V2 O6 Cs1 -2.12(11) 8_455 . . 8_455 ?
Cs1X V2 O7 Cs2 -172.2(2) 8_455 . . 7_556 ?
Cs1X V2 O7 Cs2 -38.9(2) 8_455 . . . ?
Cs1X O1 C1 Cs1 -8.6(2) . . . . ?
Cs1X O1 C2 C3 -178.1(5) . . . . ?
Cs1X O1 C2 C7 0.9(6) . . . . ?
Cs1X O2 C7 C2 -3.4(5) . . . . ?
Cs1X O2 C7 C6 177.7(4) . . . . ?
Cs1X O8 C16 Cs1 -3.55(12) 8_455 . . 8_455 ?
Cs1X O8 C16 C11 -128.8(4) 8_455 . . . ?
Cs1X O8 C16 C15 53.2(4) 8_455 . . . ?
Cs1X O9 C15 Cs1 -2.63(12) 8_455 . . 8_455 ?
Cs1X O9 C15 C14 117.7(4) 8_455 . . . ?
Cs1X O9 C15 C16 -62.3(4) 8_455 . . . ?
Cs1X N3 N4 V2 143.0(3) 4_656 . . . ?
Cs1X N3 N4 C10 -36.5(5) 4_656 . . . ?
Cs1X N3 C9 O5 35.1(4) 4_656 . . . ?
Cs1X N3 C9 N2 -144.8(3) 4_656 . . . ?
Cs1X C15 C16 Cs1 -0.49(9) 8_455 . . 8_455 ?
Cs1X C15 C16 O8 -49.5(3) 8_455 . . . ?
Cs1X C15 C16 C11 132.5(3) 8_455 . . . ?
Cs1 V1 O2 Cs1X 8.4(2) . . . . ?
Cs1 V1 O2 C7 161.4(4) . . . . ?
Cs1 V1 O3 Cs1X -8.05(19) . . . . ?
Cs1 V1 O3 Cs2 -106.67(14) . . . 8_556 ?
Cs1 V1 O4 Cs2 -163.17(13) . . . 7_556 ?
Cs1 V1 O4 Cs2 62.40(9) . . . 8_556 ?
Cs1 V2 O6 Cs1X 2.12(11) 8_455 . . 8_455 ?
Cs1 V2 O7 Cs2 -179.04(8) 8_455 . . 7_556 ?
Cs1 V2 O7 Cs2 -45.74(13) 8_455 . . . ?
Cs1 O1 C2 C3 171.0(3) . . . . ?
Cs1 O1 C2 C7 -10.0(5) . . . . ?
Cs1 O2 C7 C2 6.1(5) . . . . ?
Cs1 O2 C7 C6 -172.9(3) . . . . ?
Cs1 O8 C16 Cs1X 3.55(12) 8_455 . . 8_455 ?
Cs1 O8 C16 C11 -125.3(3) 8_455 . . . ?
Cs1 O8 C16 C15 56.8(4) 8_455 . . . ?
Cs1 O9 C15 Cs1X 2.63(12) 8_455 . . 8_455 ?
Cs1 O9 C15 C14 120.3(4) 8_455 . . . ?
Cs1 O9 C15 C16 -59.7(4) 8_455 . . . ?
Cs1 O9 C17 Cs1X -3.10(14) 8_455 . . 8_455 ?
Cs1 N3 N4 V2 151.00(14) 4_656 . . . ?
Cs1 N3 N4 C10 -28.5(4) 4_656 . . . ?
Cs1 N3 C9 O5 32.0(5) 4_656 . . . ?
Cs1 N3 C9 N2 -147.8(3) 4_656 . . . ?
Cs1 C15 C16 Cs1X 0.49(9) 8_455 . . 8_455 ?
Cs1 C15 C16 O8 -49.0(3) 8_455 . . . ?
Cs1 C15 C16 C11 133.0(3) 8_455 . . . ?
Cs2 V1 O2 Cs1X -28.1(3) 8_556 . . . ?
Cs2 V1 O2 Cs1X -124.2(3) 7_556 . . . ?
Cs2 V1 O2 Cs1 -36.51(12) 8_556 . . . ?
Cs2 V1 O2 Cs1 -132.60(6) 7_556 . . . ?
Cs2 V1 O2 C7 124.9(3) 8_556 . . . ?
Cs2 V1 O2 C7 28.8(4) 7_556 . . . ?
Cs2 V1 O3 Cs1X 98.6(3) 8_556 . . . ?
Cs2 V1 O3 Cs1X 111.5(3) 7_556 . . . ?
Cs2 V1 O3 Cs1 106.67(14) 8_556 . . . ?
Cs2 V1 O3 Cs1 119.53(11) 7_556 . . . ?
Cs2 V1 O3 Cs2 12.85(17) 7_556 . . 8_556 ?
Cs2 V1 O4 Cs2 134.4(2) 8_556 . . 7_556 ?
Cs2 V1 O4 Cs2 -134.4(2) 7_556 . . 8_556 ?
Cs2 V2 O6 Cs1X 140.06(12) 7_556 . . 8_455 ?
Cs2 V2 O6 Cs1 137.94(8) 7_556 . . 8_455 ?
Cs2 V2 O7 Cs2 133.30(19) 7_556 . . . ?
Cs2 O8 C16 Cs1X -95.2(2) . . . 8_455 ?
Cs2 O8 C16 Cs1 -98.71(19) . . . 8_455 ?
Cs2 O8 C16 C11 136.0(3) . . . . ?
Cs2 O8 C16 C15 -42.0(5) . . . . ?
Cs2 O9 C15 Cs1X 100.4(2) . . . 8_455 ?
Cs2 O9 C15 Cs1 97.78(16) . . . 8_455 ?
Cs2 O9 C15 C14 -141.9(3) . . . . ?
Cs2 O9 C15 C16 38.1(4) . . . . ?
Cs2 O9 C17 Cs1X -106.2(3) . . . 8_455 ?
Cs2 N2 C9 O5 83.5(3) 7_556 . . . ?
Cs2 N2 C9 N3 -96.7(4) 7_556 . . . ?
Cs2 C3 C4 C5 -167.4(4) 3_545 . . . ?
Cs2 C4 C5 C6 -149.2(5) 3_545 . . . ?
V1 O2 C7 C2 -151.4(3) . . . . ?
V1 O2 C7 C6 29.7(5) . . . . ?
V1 O5 C9 N2 -12.8(5) . . . . ?
V1 O5 C9 N3 167.4(3) . . . . ?
V1 N1 N2 Cs2 -77.39(16) . . . 7_556 ?
V1 N1 N2 V2 -163.40(19) . . . . ?
V1 N1 N2 C9 13.7(4) . . . . ?
V1 N1 C8 C6 -7.2(6) . . . . ?
V2 O8 C16 Cs1X 107.7(4) . . . 8_455 ?
V2 O8 C16 Cs1 104.1(4) . . . 8_455 ?
V2 O8 C16 C11 -21.2(6) . . . . ?
V2 O8 C16 C15 160.9(3) . . . . ?
V2 N2 C9 O5 175.5(3) . . . . ?
V2 N2 C9 N3 -4.7(5) . . . . ?
V2 N4 C10 C11 -0.1(6) . . . . ?
O1 C2 C3 Cs2 -38.0(10) . . . 3_545 ?
O1 C2 C3 C4 -179.7(4) . . . . ?
O1 C2 C7 O2 1.8(5) . . . . ?
O1 C2 C7 C6 -179.2(3) . . . . ?
O2 V1 O3 Cs1X -24.8(3) . . . . ?
O2 V1 O3 Cs1 -16.73(14) . . . . ?
O2 V1 O3 Cs2 -123.40(11) . . . 8_556 ?
O2 V1 O4 Cs2 116.57(11) . . . 8_556 ?
O2 V1 O4 Cs2 -109.00(16) . . . 7_556 ?
O3 V1 O2 Cs1X 23.9(3) . . . . ?
O3 V1 O2 Cs1 15.49(14) . . . . ?
O3 V1 O2 C7 176.9(3) . . . . ?
O3 V1 O4 Cs2 147.83(16) . . . 7_556 ?
O3 V1 O4 Cs2 13.40(15) . . . 8_556 ?
O4 V1 O2 Cs1X -87.0(3) . . . . ?
O4 V1 O2 Cs1 -95.40(13) . . . . ?
O4 V1 O2 C7 66.0(4) . . . . ?
O4 V1 O3 Cs1X 85.0(3) . . . . ?
O4 V1 O3 Cs1 93.08(16) . . . . ?
O4 V1 O3 Cs2 -13.59(16) . . . 8_556 ?
O5 V1 O2 Cs1X 126.5(3) . . . . ?
O5 V1 O2 Cs1 118.07(18) . . . . ?
O5 V1 O2 C7 -80.5(4) . . . . ?
O5 V1 O3 Cs1X -170.7(3) . . . . ?
O5 V1 O3 Cs1 -162.64(13) . . . . ?
O5 V1 O3 Cs2 90.69(11) . . . 8_556 ?
O5 V1 O4 Cs2 52.02(19) . . . 7_556 ?
O5 V1 O4 Cs2 -82.41(11) . . . 8_556 ?
O6 V2 O7 Cs2 135.77(14) . . . 7_556 ?
O6 V2 O7 Cs2 -90.93(14) . . . . ?
O7 V2 O6 Cs1X 99.63(17) . . . 8_455 ?
O7 V2 O6 Cs1 97.51(15) . . . 8_455 ?
O8 V2 O6 Cs1X -2.61(18) . . . 8_455 ?
O8 V2 O6 Cs1 -4.73(16) . . . 8_455 ?
O8 V2 O7 Cs2 12.98(15) . . . . ?
O8 V2 O7 Cs2 -120.33(14) . . . 7_556 ?
O9 C15 C16 Cs1X 48.6(3) . . . 8_455 ?
O9 C15 C16 Cs1 48.1(3) . . . 8_455 ?
O9 C15 C16 O8 -0.9(5) . . . . ?
O9 C15 C16 C11 -179.0(4) . . . . ?
N1 V1 O2 Cs1X 176.8(3) . . . . ?
N1 V1 O2 Cs1 168.39(12) . . . . ?
N1 V1 O2 C7 -30.2(3) . . . . ?
N1 V1 O3 Cs1X -113.2(3) . . . . ?
N1 V1 O3 Cs1 -105.1(3) . . . . ?
N1 V1 O3 Cs2 148.2(2) . . . 8_556 ?
N1 V1 O4 Cs2 -23.97(19) . . . 7_556 ?
N1 V1 O4 Cs2 -158.40(10) . . . 8_556 ?
N1 N2 C9 O5 -1.9(5) . . . . ?
N1 N2 C9 N3 177.9(3) . . . . ?
N2 V2 O6 Cs1X -163.86(16) . . . 8_455 ?
N2 V2 O6 Cs1 -165.98(13) . . . 8_455 ?
N2 V2 O7 Cs2 171.23(12) . . . . ?
N2 V2 O7 Cs2 37.93(15) . . . 7_556 ?
N2 N1 C8 C6 -179.9(3) . . . . ?
N3 N4 C10 C11 179.3(3) . . . . ?
N4 V2 O6 Cs1X -91.28(18) . . . 8_455 ?
N4 V2 O6 Cs1 -93.40(16) . . . 8_455 ?
N4 V2 O7 Cs2 -33.0(2) . . . 7_556 ?
N4 V2 O7 Cs2 100.33(15) . . . . ?
N4 N3 C9 O5 179.0(3) . . . . ?
N4 N3 C9 N2 -0.8(5) . . . . ?
N4 C10 C11 C12 -173.2(4) . . . . ?
N4 C10 C11 C16 7.2(6) . . . . ?
C1 O1 C2 C3 -6.1(6) . . . . ?
C1 O1 C2 C7 172.9(4) . . . . ?
C2 O1 C1 Cs1 177.6(4) . . . . ?
C2 C3 C4 Cs2 166.6(4) . . . 3_545 ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C7 O2 -179.1(4) . . . . ?
C3 C2 C7 C6 -0.1(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C4 C5 C6 C8 -176.0(4) . . . . ?
C5 C6 C7 O2 177.4(3) . . . . ?
C5 C6 C7 C2 -1.5(5) . . . . ?
C5 C6 C8 N1 173.5(4) . . . . ?
C7 C2 C3 Cs2 143.0(6) . . . 3_545 ?
C7 C2 C3 C4 1.3(6) . . . . ?
C7 C6 C8 N1 -4.4(6) . . . . ?
C8 N1 N2 Cs2 96.4(3) . . . 7_556 ?
C8 N1 N2 V2 10.4(5) . . . . ?
C8 N1 N2 C9 -172.6(3) . . . . ?
C8 C6 C7 O2 -4.7(6) . . . . ?
C8 C6 C7 C2 176.4(4) . . . . ?
C9 N3 N4 V2 5.7(4) . . . . ?
C9 N3 N4 C10 -173.9(3) . . . . ?
C10 C11 C12 C13 179.7(4) . . . . ?
C10 C11 C16 Cs1X -84.7(5) . . . 8_455 ?
C10 C11 C16 Cs1 -78.6(5) . . . 8_455 ?
C10 C11 C16 O8 1.7(6) . . . . ?
C10 C11 C16 C15 179.6(4) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C11 C16 Cs1X 95.6(5) . . . 8_455 ?
C12 C11 C16 Cs1 101.7(4) . . . 8_455 ?
C12 C11 C16 O8 -178.0(4) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 Cs1X -108.2(5) . . . 8_455 ?
C13 C14 C15 Cs1 -105.9(5) . . . 8_455 ?
C13 C14 C15 O9 178.7(4) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 Cs1X -131.4(4) . . . 8_455 ?
C14 C15 C16 Cs1 -131.9(4) . . . 8_455 ?
C14 C15 C16 O8 179.0(4) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C15 O9 C17 Cs1X 109.3(4) . . . 8_455 ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C17 O9 C15 Cs1X -112.9(4) . . . 8_455 ?
C17 O9 C15 Cs1 -115.5(4) . . . 8_455 ?
C17 O9 C15 C14 4.8(6) . . . . ?
C17 O9 C15 C16 -175.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.855
_oxdiff_exptl_absorpt_empirical_full_min 0.461
####################################################################### 
# 
# 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_11sd008
_database_code_depnum_ccdc_archive 'CCDC 2495524'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2026-01-25 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H40 N8 O18 V4, 2(C2 H6 O)'
_chemical_formula_sum            'C42 H52 N8 O20 V4'
_chemical_formula_weight         1192.67
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.6070(3)
_cell_length_b                   18.2159(4)
_cell_length_c                   10.6813(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.299(2)
_cell_angle_gamma                90
_cell_volume                     2448.87(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6665
_cell_measurement_theta_min      1.6147
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.09
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0131
-1 0 0 0.0131
0 0 -1 0.0967
0 -16 12 0.0725
0 1 0 0.0263
0 -1 0 0.0263
0 0 1 0.1

_exptl_crystal_size_max          0.1986
_exptl_crystal_size_mid          0.0526
_exptl_crystal_size_min          0.0262
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14830
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.725
_diffrn_reflns_theta_min         1.618
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3860
_reflns_number_total             4666
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.055
_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)+(0.0372P)²+1.7040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N2-H2
 1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C14(H14), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C)
3.d Idealised tetrahedral OH refined as rotating group:
 O20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.06603(3) 0.43450(2) 0.72579(4) 0.01802(11) Uani 1 1 d . . . . .
C1 C -0.16093(19) 0.54586(13) 0.9644(2) 0.0227(5) Uani 1 1 d . . . . .
C2 C -0.21099(19) 0.48020(13) 0.9266(2) 0.0225(5) Uani 1 1 d . . . . .
C3 C -0.3084(2) 0.46226(14) 0.9786(2) 0.0258(6) Uani 1 1 d . . . . .
C4 C -0.3477(2) 0.50632(15) 1.0704(2) 0.0312(6) Uani 1 1 d . . . . .
H4 H -0.411949 0.492889 1.106628 0.037 Uiso 1 1 calc R U . . .
C5 C -0.2954(2) 0.56966(15) 1.1109(2) 0.0322(6) Uani 1 1 d . . . . .
H5 H -0.322988 0.598791 1.175259 0.039 Uiso 1 1 calc R U . . .
C6 C -0.2037(2) 0.58994(15) 1.0573(2) 0.0287(6) Uani 1 1 d . . . . .
H6 H -0.168669 0.634076 1.082978 0.034 Uiso 1 1 calc R U . . .
O1 O -0.16851(14) 0.43461(9) 0.84744(16) 0.0282(4) Uani 1 1 d . . . . .
O2 O -0.36297(15) 0.39923(10) 0.94412(17) 0.0363(5) Uani 1 1 d . . . . .
C7 C -0.3934(2) 0.39318(18) 0.8134(3) 0.0432(8) Uani 1 1 d . . . . .
H7A H -0.422832 0.440094 0.782766 0.065 Uiso 1 1 calc R U . . .
H7B H -0.447258 0.354654 0.800811 0.065 Uiso 1 1 calc R U . . .
H7C H -0.331084 0.380657 0.766964 0.065 Uiso 1 1 calc R U . . .
C8 C -0.06571(19) 0.56962(13) 0.9111(2) 0.0226(5) Uani 1 1 d . . . . .
H8 H -0.033135 0.613284 0.943167 0.027 Uiso 1 1 calc R U . . .
N1 N -0.02058(15) 0.53557(11) 0.82170(18) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.07093(16) 0.56907(11) 0.78380(19) 0.0230(5) Uani 1 1 d D . . . .
H2 H 0.085(2) 0.6175(10) 0.808(2) 0.028 Uiso 1 1 d D U . . .
C9 C 0.11874(18) 0.53420(13) 0.6920(2) 0.0201(5) Uani 1 1 d . . . . .
O3 O 0.20334(12) 0.56095(9) 0.65221(15) 0.0227(4) Uani 1 1 d . . . . .
N3 N 0.07193(15) 0.47264(10) 0.64870(18) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.13195(15) 0.44328(10) 0.55530(18) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.09825(18) 0.38556(12) 0.4961(2) 0.0191(5) Uani 1 1 d . . . . .
H10 H 0.033491 0.364043 0.518881 0.023 Uiso 1 1 calc R U . . .
O6 O -0.13978(13) 0.43312(9) 0.59530(16) 0.0250(4) Uani 1 1 d . . . . .
O7 O -0.02146(13) 0.35185(9) 0.74900(16) 0.0263(4) Uani 1 1 d . . . . .
V2 V 0.27327(3) 0.50603(2) 0.51943(4) 0.02247(12) Uani 1 1 d . . . . .
C11 C 0.15445(18) 0.35161(13) 0.3959(2) 0.0197(5) Uani 1 1 d . . . . .
C12 C 0.24253(18) 0.38449(12) 0.3432(2) 0.0208(5) Uani 1 1 d . . . . .
O4 O 0.27584(14) 0.45168(9) 0.37576(16) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.29510(18) 0.34737(13) 0.2492(2) 0.0218(5) Uani 1 1 d . . . . .
C14 C 0.2586(2) 0.28010(14) 0.2066(2) 0.0258(6) Uani 1 1 d . . . . .
H14 H 0.294580 0.254917 0.143750 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1689(2) 0.24891(14) 0.2555(2) 0.0273(6) Uani 1 1 d . . . . .
H15 H 0.142709 0.203321 0.223483 0.033 Uiso 1 1 calc R U . . .
C16 C 0.11797(19) 0.28343(13) 0.3495(2) 0.0244(6) Uani 1 1 d . . . . .
H16 H 0.057845 0.261058 0.383337 0.029 Uiso 1 1 calc R U . . .
O5 O 0.38176(13) 0.38277(9) 0.20759(16) 0.0280(4) Uani 1 1 d . . . . .
C17 C 0.4470(2) 0.34091(15) 0.1291(3) 0.0354(7) Uani 1 1 d . . . . .
H17A H 0.469473 0.295601 0.172351 0.053 Uiso 1 1 calc R U . . .
H17B H 0.509704 0.369744 0.110182 0.053 Uiso 1 1 calc R U . . .
H17C H 0.406475 0.328667 0.050780 0.053 Uiso 1 1 calc R U . . .
O8 O 0.35049(14) 0.45919(10) 0.61131(17) 0.0346(5) Uani 1 1 d . . . . .
O9 O 0.35267(13) 0.58287(9) 0.48902(16) 0.0262(4) Uani 1 1 d . . . . .
C18 C 0.4407(2) 0.60948(15) 0.5680(3) 0.0352(7) Uani 1 1 d . . . . .
H18A H 0.493064 0.569589 0.583664 0.042 Uiso 1 1 calc R U . . .
H18B H 0.415182 0.625334 0.649643 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4924(2) 0.67280(16) 0.5060(3) 0.0400(7) Uani 1 1 d . . . . .
H19A H 0.520581 0.656366 0.427076 0.060 Uiso 1 1 calc R U . . .
H19B H 0.550637 0.691748 0.561604 0.060 Uiso 1 1 calc R U . . .
H19C H 0.439932 0.711718 0.488726 0.060 Uiso 1 1 calc R U . . .
O20 O 0.09976(15) 0.71370(10) 0.85778(19) 0.0380(5) Uani 1 1 d . . . . .
H20 H 0.070813 0.750885 0.824196 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2013(2) 0.73368(17) 0.9153(3) 0.0389(7) Uani 1 1 d . . . . .
H21A H 0.230569 0.775481 0.869196 0.047 Uiso 1 1 calc R U . . .
H21B H 0.250891 0.691820 0.909997 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1929(3) 0.75457(17) 1.0497(3) 0.0435(8) Uani 1 1 d . . . . .
H22A H 0.150601 0.799498 1.054648 0.065 Uiso 1 1 calc R U . . .
H22B H 0.264167 0.763088 1.088526 0.065 Uiso 1 1 calc R U . . .
H22C H 0.158472 0.714817 1.093991 0.065 Uiso 1 1 calc R U . . .


_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 1.8844(16) . ?
V1 N1 2.168(2) . ?
V1 N3 2.0858(18) . ?
V1 O6 1.6305(17) . ?
V1 O7 1.6212(16) . ?
C1 C2 1.401(4) . ?
C1 C6 1.407(3) . ?
C1 C8 1.425(3) . ?
C2 C3 1.414(3) . ?
C2 O1 1.321(3) . ?
C3 C4 1.381(3) . ?
C3 O2 1.378(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(4) . ?
C6 H6 0.9500 . ?
O2 C7 1.431(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 N1 1.297(3) . ?
N1 N2 1.386(3) . ?
N2 H2 0.935(17) . ?
N2 C9 1.340(3) . ?
C9 O3 1.268(3) . ?
C9 N3 1.337(3) . ?
O3 V2 1.9833(16) . ?
N3 N4 1.393(3) . ?
N4 C10 1.287(3) . ?
N4 V2 2.1694(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.455(3) . ?
O6 V2 2.3076(17) 3_566 ?
V2 O4 1.8281(17) . ?
V2 O8 1.5903(19) . ?
V2 O9 1.7619(17) . ?
C11 C12 1.407(3) . ?
C11 C16 1.404(3) . ?
C12 O4 1.334(3) . ?
C12 C13 1.407(3) . ?
C13 C14 1.377(3) . ?
C13 O5 1.365(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9500 . ?
O5 C17 1.428(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O9 C18 1.438(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.498(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O20 H20 0.8400 . ?
O20 C21 1.434(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.494(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 N1 81.16(7) . . ?
O1 V1 N3 153.16(8) . . ?
N3 V1 N1 72.54(7) . . ?
O6 V1 O1 102.10(8) . . ?
O6 V1 N1 122.64(8) . . ?
O6 V1 N3 96.61(8) . . ?
O7 V1 O1 98.10(8) . . ?
O7 V1 N1 129.54(9) . . ?
O7 V1 N3 94.60(8) . . ?
O7 V1 O6 106.97(9) . . ?
C2 C1 C6 120.4(2) . . ?
C2 C1 C8 121.3(2) . . ?
C6 C1 C8 118.3(2) . . ?
C1 C2 C3 118.1(2) . . ?
O1 C2 C1 121.9(2) . . ?
O1 C2 C3 119.9(2) . . ?
C4 C3 C2 120.0(2) . . ?
O2 C3 C2 121.3(2) . . ?
O2 C3 C4 118.7(2) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C2 O1 V1 139.62(15) . . ?
C3 O2 C7 115.3(2) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8 117.8 . . ?
N1 C8 C1 124.3(2) . . ?
N1 C8 H8 117.8 . . ?
C8 N1 V1 129.69(16) . . ?
C8 N1 N2 114.3(2) . . ?
N2 N1 V1 115.96(14) . . ?
N1 N2 H2 119.1(16) . . ?
C9 N2 N1 114.96(19) . . ?
C9 N2 H2 124.2(16) . . ?
O3 C9 N2 119.0(2) . . ?
O3 C9 N3 124.7(2) . . ?
N3 C9 N2 116.3(2) . . ?
C9 O3 V2 117.57(15) . . ?
C9 N3 V1 120.28(14) . . ?
C9 N3 N4 108.82(17) . . ?
N4 N3 V1 130.88(14) . . ?
N3 N4 V2 114.18(14) . . ?
C10 N4 N3 119.23(18) . . ?
C10 N4 V2 126.52(15) . . ?
N4 C10 H10 118.4 . . ?
N4 C10 C11 123.2(2) . . ?
C11 C10 H10 118.4 . . ?
V1 O6 V2 144.00(10) . 3_566 ?
O3 V2 N4 74.70(7) . . ?
O3 V2 O6 78.28(7) . 3_566 ?
N4 V2 O6 76.45(7) . 3_566 ?
O4 V2 O3 154.63(8) . . ?
O4 V2 N4 85.26(7) . . ?
O4 V2 O6 82.07(7) . 3_566 ?
O8 V2 O3 96.36(8) . . ?
O8 V2 N4 95.05(8) . . ?
O8 V2 O6 170.85(8) . 3_566 ?
O8 V2 O4 100.82(9) . . ?
O8 V2 O9 101.88(9) . . ?
O9 V2 O3 90.67(7) . . ?
O9 V2 N4 158.79(8) . . ?
O9 V2 O6 85.71(7) . 3_566 ?
O9 V2 O4 103.76(8) . . ?
C12 C11 C10 122.8(2) . . ?
C16 C11 C10 118.1(2) . . ?
C16 C11 C12 119.0(2) . . ?
C11 C12 C13 119.7(2) . . ?
O4 C12 C11 122.0(2) . . ?
O4 C12 C13 118.2(2) . . ?
C12 O4 V2 134.07(15) . . ?
C14 C13 C12 120.1(2) . . ?
O5 C13 C12 115.1(2) . . ?
O5 C13 C14 124.9(2) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
C13 O5 C17 115.95(19) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O9 V2 125.94(16) . . ?
O9 C18 H18A 109.7 . . ?
O9 C18 H18B 109.7 . . ?
O9 C18 C19 110.0(2) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 O20 H20 109.5 . . ?
O20 C21 H21A 109.3 . . ?
O20 C21 H21B 109.3 . . ?
O20 C21 C22 111.5(2) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 N1 N2 C9 0.3(3) . . . . ?
V1 N3 N4 C10 5.4(3) . . . . ?
V1 N3 N4 V2 -177.50(11) . . . . ?
C1 C2 C3 C4 -4.5(4) . . . . ?
C1 C2 C3 O2 178.8(2) . . . . ?
C1 C2 O1 V1 -19.4(4) . . . . ?
C1 C8 N1 V1 -1.3(4) . . . . ?
C1 C8 N1 N2 179.4(2) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C1 C8 N1 3.1(4) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C2 C3 O2 C7 -59.1(3) . . . . ?
C3 C2 O1 V1 162.4(2) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C3 O2 C7 124.2(3) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C6 C1 C2 C3 3.9(4) . . . . ?
C6 C1 C2 O1 -174.3(2) . . . . ?
C6 C1 C8 N1 -177.3(2) . . . . ?
O1 V1 O6 V2 57.13(16) . . . 3_566 ?
O1 C2 C3 C4 173.8(2) . . . . ?
O1 C2 C3 O2 -2.9(4) . . . . ?
O2 C3 C4 C5 178.8(2) . . . . ?
C8 C1 C2 C3 -176.5(2) . . . . ?
C8 C1 C2 O1 5.3(4) . . . . ?
C8 C1 C6 C5 179.6(2) . . . . ?
C8 N1 N2 C9 179.6(2) . . . . ?
N1 V1 O1 C2 16.5(3) . . . . ?
N1 V1 O6 V2 -30.04(18) . . . 3_566 ?
N1 N2 C9 O3 -179.6(2) . . . . ?
N1 N2 C9 N3 0.5(3) . . . . ?
N2 C9 O3 V2 178.42(17) . . . . ?
N2 C9 N3 V1 -1.2(3) . . . . ?
N2 C9 N3 N4 -179.5(2) . . . . ?
C9 N3 N4 C10 -176.5(2) . . . . ?
C9 N3 N4 V2 0.5(2) . . . . ?
O3 C9 N3 V1 179.00(18) . . . . ?
O3 C9 N3 N4 0.7(3) . . . . ?
O3 V2 O4 C12 -66.0(3) . . . . ?
O3 V2 O9 C18 73.0(2) . . . . ?
N3 V1 O1 C2 28.1(4) . . . . ?
N3 V1 O6 V2 -103.52(15) . . . 3_566 ?
N3 C9 O3 V2 -1.7(3) . . . . ?
N3 N4 C10 C11 179.0(2) . . . . ?
N4 C10 C11 C12 -9.1(4) . . . . ?
N4 C10 C11 C16 171.6(2) . . . . ?
N4 V2 O4 C12 -28.5(2) . . . . ?
N4 V2 O9 C18 118.6(3) . . . . ?
C10 C11 C12 O4 -4.8(4) . . . . ?
C10 C11 C12 C13 178.0(2) . . . . ?
C10 C11 C16 C15 -179.5(2) . . . . ?
O6 V1 O1 C2 -105.1(3) . . . . ?
O6 V2 O4 C12 -105.4(2) 3_566 . . . ?
O6 V2 O9 C18 151.2(2) 3_566 . . . ?
O7 V1 O1 C2 145.5(3) . . . . ?
O7 V1 O6 V2 159.61(14) . . . 3_566 ?
V2 N4 C10 C11 2.3(3) . . . . ?
V2 O9 C18 C19 176.22(18) . . . . ?
C11 C12 O4 V2 30.2(4) . . . . ?
C11 C12 C13 C14 1.8(4) . . . . ?
C11 C12 C13 O5 -177.7(2) . . . . ?
C12 C11 C16 C15 1.1(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C12 C13 O5 C17 169.4(2) . . . . ?
O4 V2 O9 C18 -128.1(2) . . . . ?
O4 C12 C13 C14 -175.5(2) . . . . ?
O4 C12 C13 O5 5.0(3) . . . . ?
C13 C12 O4 V2 -152.56(19) . . . . ?
C13 C14 C15 C16 -2.3(4) . . . . ?
C14 C13 O5 C17 -10.2(4) . . . . ?
C14 C15 C16 C11 1.4(4) . . . . ?
C16 C11 C12 O4 174.5(2) . . . . ?
C16 C11 C12 C13 -2.7(4) . . . . ?
O5 C13 C14 C15 -179.9(2) . . . . ?
O8 V2 O4 C12 65.8(2) . . . . ?
O8 V2 O9 C18 -23.6(2) . . . . ?
O9 V2 O4 C12 171.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shs_253_didr_autored
_database_code_depnum_ccdc_archive 'CCDC 2495525'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi
Reunion
;
_audit_update_record             
;
2026-04-25 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2026-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C17 H19.4 N4 Na O11.2 V2, C17 H19 N4 Na O11 V2, 3.167(H2 O), 13[H2O]'
_chemical_formula_sum            'C34 H70.73 N8 Na2 O38.37 V4'
_chemical_formula_weight         1455.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N6O6V2Na2
_chemical_oxdiff_usercomment     DD30_42
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   22.3715(2)
_cell_length_b                   21.0369(2)
_cell_length_c                   13.42295(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.7215(9)
_cell_angle_gamma                90
_cell_volume                     6136.92(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23314
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      75.3160
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    6.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3007
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49553
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.870
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -29.00   0.50    1.00    --  -91.75  61.00 -30.00   80
  2  ω    -51.00 -26.00   0.50    1.00    --  -91.75  45.00 -30.00   50
  3  ω    -67.00 -33.00   0.50    1.00    --  -91.75  61.00  30.00   68
  4  ω    -51.00 -21.00   0.50    1.00    --  -91.75  45.00 150.00   60
  5  ω    -51.00 -25.00   0.50    1.00    --  -91.75  45.00 120.00   52
  6  ω    -51.00 -21.00   0.50    1.00    --  -91.75  45.00  30.00   60
  7  ω    -48.00 -22.00   0.50    1.00    --  -91.75  45.00   0.00   52
  8  ω    -43.00  17.00   0.50    0.50    --  -47.88  38.00 -60.00  120
  9  ω    -26.00  25.00   0.50    0.50    --  -47.88  19.00   0.00  102
 10  ω    -26.00   0.00   0.50    0.50    --  -47.88  19.00 -60.00   52
 11  ω    -11.00  26.00   0.50    0.50    --   47.88 -19.00 -60.00   74
 12  ω    -23.00  25.00   0.50    0.50    --   47.88 -19.00-180.00   96
 13  ω    110.00 166.00   0.50    1.00    --  106.56 108.00-179.00  112
 14  ω    109.00 176.00   0.50    1.00    --  106.56  30.00-180.00  134
 15  ω     34.00  64.00   0.50    1.00    --  106.56 -61.00-120.00   60
 16  ω     55.00 102.00   0.50    1.00    --  106.56 -77.00  60.00   94
 17  ω     79.00 104.00   0.50    1.00    --  106.56 -77.00 120.00   50
 18  ω     42.00  73.00   0.50    1.00    --  106.56 -77.00 120.00   62
 19  ω     41.00  67.00   0.50    1.00    --  106.56 -61.00 150.00   52
 20  ω     39.00  70.00   0.50    1.00    --  106.56 -61.00 120.00   62
 21  ω     35.00  62.00   0.50    1.00    --  106.56 -95.00 120.00   54
 22  ω     70.00 103.00   0.50    1.00    --  106.56-108.00  82.00   66
 23  ω     79.00 105.00   0.50    1.00    --  106.56 -95.00 120.00   52
 24  ω     21.00  67.00   0.50    0.50    --   47.88-108.00  82.00   92
 25  ω    -74.00 -39.00   0.50    0.50    --  -47.88 108.00-179.00   70
 26  ω    -82.00 -24.00   0.50    1.00    --  -91.75 108.00-179.00  116
 27  ω    -25.00   0.00   0.50    0.50    --  -47.88 108.00-179.00   50
 28  ω   -119.00 -49.00   0.50    0.50    --  -47.88 -38.00-180.00  140
 29  ω   -159.00 -79.00   0.50    1.00    --  -91.75 -30.00 -90.00  160
 30  ω   -145.00-115.00   0.50    1.00    --  -91.75-108.00  82.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0519108000
_diffrn_orient_matrix_UB_12      -0.0472297000
_diffrn_orient_matrix_UB_13      0.0045573000
_diffrn_orient_matrix_UB_21      -0.0479328000
_diffrn_orient_matrix_UB_22      0.0533174000
_diffrn_orient_matrix_UB_23      -0.0323504000
_diffrn_orient_matrix_UB_31      -0.0060457000
_diffrn_orient_matrix_UB_32      -0.0170292000
_diffrn_orient_matrix_UB_33      -0.1135289000
_diffrn_oxdiff_digest_hkl        
;
013bd491bb645ff76d79ecfa96cf990143905d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10068
_reflns_number_total             12155
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.926
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         12155
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.086
_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)+(0.1437P)²+8.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Na1A-O2WX \\sim Na1A-O2WA
 with sigma of 0.01
 Na1B-O1WY \\sim Na1B-O1WB
 with sigma of 0.01
 Na1B-H1WG \\sim Na1B-H1WH
 with sigma of 0.02
 Na1A-O1WX \\sim Na1A-O1WA
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O2WX) = Uanis(O2WA) = Uanis(O4W)
Uanis(O1WX) = Uanis(O1WA)
Uanis(O1WY) = Uanis(O1WB)
Uiso(O3W) = Uiso(O3WX)
4. Others
 Sof(O1WX)=Sof(H1WC)=Sof(H1WD)=1-FVAR(1)
 Sof(O1WA)=Sof(H1WA)=Sof(H1WB)=FVAR(1)
 Sof(O1WY)=Sof(H1WG)=Sof(H1WH)=1-FVAR(2)
 Sof(O1WB)=Sof(H1WE)=Sof(H1WF)=FVAR(2)
 Fixed Sof: O3W(0.333333) H3WC(0.333333) H3WD(0.333333) O2WA(0.5) H2WA(0.5)
 H2WB(0.5) O3WA(0.2) H3WA(0.2) H3WB(0.2) O2WX(0.5) H2WC(0.5) H2WD(0.5)
 O3WX(0.333333) H3WE(0.333333) H3WF(0.333333) O4W(0.5) H4WA(0.5) H4WB(0.5)
5.a Riding coordinates:
 O1W(H1WI,H1WJ), O2W(H2WG,H2WH), O3W(H3WC,H3WD), O1WA(H1WA,H1WB), O2WA(H2WA,
 H2WB), O3WA(H3WA,H3WB), O1WB(H1WE,H1WF), O2WB(H2WE,H2WF), O1WX(H1WC,H1WD),
 O2WX(H2WC,H2WD), O3WX(H3WE,H3WF), O1WY(H1WG,H1WH), O4W(H4WA,H4WB)
5.b Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C8A(H8A), C10A(H10A), C12A(H12A),
 C13A(H13A), C14A(H14A), N2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C8B(H8B),
 C10B(H10B), C12B(H12B), C13B(H13B), C14B(H14B)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C17A(H17A,H17B,H17C), C1B(H1BA,H1BB,H1BC), C17B(H17D,
 H17E,H17F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
V1A V 0.09175(3) 0.41200(3) 0.94479(4) 0.03410(18) Uani 1 1 d . . . . .
V2A V -0.05466(4) 0.40282(5) 1.17798(6) 0.0589(3) Uani 1 1 d . . . . .
Na1A Na 0.16418(12) 0.49919(10) 0.78800(19) 0.0722(6) Uani 1 1 d D . . . .
O1A O 0.20291(13) 0.40603(13) 0.7148(2) 0.0422(6) Uani 1 1 d . . . . .
O2A O 0.11957(12) 0.40242(13) 0.82103(19) 0.0371(6) Uani 1 1 d . . . . .
O3A O 0.09985(15) 0.48979(14) 0.9491(2) 0.0467(7) Uani 1 1 d . . . . .
O4A O 0.14659(13) 0.38155(15) 1.0324(2) 0.0454(7) Uani 1 1 d . . . . .
O5A O -0.06539(15) 0.36138(18) 1.0438(2) 0.0563(8) Uani 1 1 d . . . . .
O6A O -0.04053(19) 0.47571(19) 1.2613(2) 0.0615(10) Uani 1 1 d . . . . .
O7A O -0.0416(2) 0.5460(2) 1.4185(2) 0.0764(13) Uani 1 1 d . . . . .
O8A O -0.0165(2) 0.3486(2) 1.2532(3) 0.0795(13) Uani 1 1 d . . . . .
O9A O -0.12833(18) 0.39632(19) 1.1767(3) 0.0703(10) Uani 1 1 d . . . . .
N1A N 0.02582(14) 0.34102(16) 0.8714(2) 0.0381(7) Uani 1 1 d . . . . .
N2A N -0.02360(17) 0.32887(19) 0.9154(3) 0.0475(8) Uani 1 1 d . . . . .
H2A H -0.052152 0.300044 0.893123 0.057 Uiso 1 1 calc R U . . .
N3A N 0.02259(16) 0.40937(17) 1.0222(2) 0.0411(8) Uani 1 1 d . . . . .
N4A N 0.01707(17) 0.44075(19) 1.1105(2) 0.0464(9) Uani 1 1 d . . . . .
C1A C 0.2539(2) 0.4041(3) 0.6683(5) 0.0646(14) Uani 1 1 d . . . . .
H1AA H 0.239209 0.408644 0.593866 0.097 Uiso 1 1 calc R U . . .
H1AB H 0.275341 0.363323 0.683959 0.097 Uiso 1 1 calc R U . . .
H1AC H 0.282299 0.438862 0.695186 0.097 Uiso 1 1 calc R U . . .
C2A C 0.16183(17) 0.35689(18) 0.6929(3) 0.0347(7) Uani 1 1 d . . . . .
C3A C 0.16117(18) 0.31088(19) 0.6195(3) 0.0396(8) Uani 1 1 d . . . . .
H3A H 0.191622 0.311303 0.580787 0.048 Uiso 1 1 calc R U . . .
C4A C 0.1162(2) 0.2639(2) 0.6019(3) 0.0427(9) Uani 1 1 d . . . . .
H4A H 0.115783 0.232656 0.550591 0.051 Uiso 1 1 calc R U . . .
C5A C 0.07253(19) 0.26244(19) 0.6581(3) 0.0396(8) Uani 1 1 d . . . . .
H5A H 0.041988 0.230129 0.645928 0.048 Uiso 1 1 calc R U . . .
C6A C 0.07281(17) 0.30884(19) 0.7341(3) 0.0357(8) Uani 1 1 d . . . . .
C7A C 0.11756(16) 0.35665(17) 0.7522(2) 0.0325(7) Uani 1 1 d . . . . .
C8A C 0.02711(18) 0.30567(19) 0.7928(3) 0.0378(8) Uani 1 1 d . . . . .
H8A H -0.004821 0.275219 0.772540 0.045 Uiso 1 1 calc R U . . .
C9A C -0.02179(19) 0.3662(2) 0.9943(3) 0.0447(9) Uani 1 1 d . . . . .
C10A C 0.0551(2) 0.4862(2) 1.1458(3) 0.0513(11) Uani 1 1 d . . . . .
H10A H 0.086758 0.495064 1.111411 0.062 Uiso 1 1 calc R U . . .
C11A C 0.0526(3) 0.5242(3) 1.2341(3) 0.0603(14) Uani 1 1 d . . . . .
C12A C 0.0974(3) 0.5704(3) 1.2653(4) 0.0751(17) Uani 1 1 d . . . . .
H12A H 0.128864 0.575399 1.229277 0.090 Uiso 1 1 calc R U . . .
C13A C 0.0967(3) 0.6093(4) 1.3483(4) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.127825 0.640574 1.368895 0.102 Uiso 1 1 calc R U . . .
C14A C 0.0511(3) 0.6027(3) 1.4014(4) 0.081(2) Uani 1 1 d . . . . .
H14A H 0.050833 0.629595 1.458157 0.097 Uiso 1 1 calc R U . . .
C15A C 0.0064(3) 0.5578(3) 1.3723(3) 0.077(2) Uani 1 1 d . . . . .
C16A C 0.0059(3) 0.5170(3) 1.2870(3) 0.0633(16) Uani 1 1 d . . . . .
C17A C -0.0424(4) 0.5854(3) 1.5070(4) 0.097(3) Uani 1 1 d . . . . .
H17A H -0.047291 0.630051 1.485938 0.145 Uiso 1 1 calc R U . . .
H17B H -0.003569 0.580090 1.558649 0.145 Uiso 1 1 calc R U . . .
H17C H -0.076737 0.572585 1.536183 0.145 Uiso 1 1 calc R U . . .
V1B V 0.40214(3) 0.41356(4) 1.55057(6) 0.0519(2) Uani 1 1 d . . . . .
V2B V 0.62658(4) 0.45268(4) 1.69447(7) 0.0574(2) Uani 1 1 d . . . . .
Na1B Na 0.27001(9) 0.45417(12) 1.36109(18) 0.0739(6) Uani 1 1 d D . . . .
O1B O 0.21185(14) 0.36166(18) 1.3937(2) 0.0564(8) Uani 1 1 d . . . . .
O2B O 0.33046(14) 0.37626(16) 1.4641(2) 0.0506(7) Uani 1 1 d . . . . .
O3B O 0.38702(15) 0.48540(17) 1.5029(3) 0.0676(10) Uani 1 1 d . . . . .
O4B O 0.39052(17) 0.4129(3) 1.6654(3) 0.0958(18) Uani 1 1 d . . . . .
O5B O 0.59141(14) 0.38134(18) 1.6080(3) 0.0619(9) Uani 1 1 d . . . . .
O6B O 0.63648(14) 0.54081(17) 1.7161(3) 0.0561(8) Uani 1 1 d . . . . .
O7B O 0.69024(15) 0.64563(17) 1.7873(3) 0.0617(9) Uani 1 1 d . . . . .
O8B O 0.6241(2) 0.4260(2) 1.8081(3) 0.0962(16) Uani 1 1 d . . . . .
O9B O 0.69520(16) 0.44022(19) 1.6750(4) 0.0755(11) Uani 1 1 d . . . . .
N1B N 0.44365(16) 0.3242(2) 1.5216(3) 0.0491(9) Uani 1 1 d . . . . .
N2B N 0.50729(17) 0.3209(2) 1.5450(3) 0.0555(9) Uani 1 1 d . . . . .
H2B H 0.528555 0.286946 1.536857 0.067 Uiso 1 1 calc R U . . .
N3B N 0.49517(16) 0.42582(19) 1.5882(3) 0.0474(8) Uani 1 1 d . . . . .
N4B N 0.53032(15) 0.47650(19) 1.6353(3) 0.0466(8) Uani 1 1 d . . . . .
C1B C 0.1482(2) 0.3556(3) 1.3407(4) 0.0654(15) Uani 1 1 d . . . . .
H1BA H 0.145120 0.331555 1.277144 0.098 Uiso 1 1 calc R U . . .
H1BB H 0.130367 0.397996 1.324237 0.098 Uiso 1 1 calc R U . . .
H1BC H 0.125743 0.333220 1.384476 0.098 Uiso 1 1 calc R U . . .
C2B C 0.2458(2) 0.3073(3) 1.4120(3) 0.0530(12) Uani 1 1 d . . . . .
C3B C 0.2228(2) 0.2468(3) 1.3964(3) 0.0547(12) Uani 1 1 d . . . . .
H3B H 0.179576 0.240512 1.375309 0.066 Uiso 1 1 calc R U . . .
C4B C 0.2617(3) 0.1948(3) 1.4110(4) 0.0637(15) Uani 1 1 d . . . . .
H4B H 0.244978 0.153141 1.399764 0.076 Uiso 1 1 calc R U . . .
C5B C 0.3247(2) 0.2029(3) 1.4419(3) 0.0569(12) Uani 1 1 d . . . . .
H5B H 0.351203 0.166973 1.450209 0.068 Uiso 1 1 calc R U . . .
C6B C 0.3495(2) 0.2643(2) 1.4609(3) 0.0502(11) Uani 1 1 d . . . . .
C7B C 0.3102(2) 0.3163(2) 1.4490(3) 0.0482(11) Uani 1 1 d . . . . .
C8B C 0.4155(2) 0.2717(2) 1.4907(3) 0.0521(11) Uani 1 1 d . . . . .
H8B H 0.439934 0.235201 1.487317 0.063 Uiso 1 1 calc R U . . .
C9B C 0.5313(2) 0.3752(3) 1.5807(4) 0.0524(11) Uani 1 1 d . . . . .
C10B C 0.5029(2) 0.5297(2) 1.6476(3) 0.0511(11) Uani 1 1 d . . . . .
H10B H 0.459302 0.531266 1.626002 0.061 Uiso 1 1 calc R U . . .
C11B C 0.5348(2) 0.5866(2) 1.6923(4) 0.0519(11) Uani 1 1 d . . . . .
C12B C 0.5005(2) 0.6401(3) 1.7022(4) 0.0646(14) Uani 1 1 d . . . . .
H12B H 0.456849 0.637777 1.682723 0.078 Uiso 1 1 calc R U . . .
C13B C 0.5281(3) 0.6965(3) 1.7394(5) 0.0688(15) Uani 1 1 d . . . . .
H13B H 0.503744 0.732722 1.744919 0.083 Uiso 1 1 calc R U . . .
C14B C 0.5925(2) 0.7000(3) 1.7691(4) 0.0582(12) Uani 1 1 d . . . . .
H14B H 0.611908 0.738714 1.794969 0.070 Uiso 1 1 calc R U . . .
C15B C 0.6270(2) 0.6480(2) 1.7610(3) 0.0520(11) Uani 1 1 d . . . . .
C16B C 0.5992(2) 0.5898(2) 1.7230(3) 0.0492(10) Uani 1 1 d . . . . .
C17B C 0.7222(2) 0.7044(3) 1.8195(3) 0.0568(12) Uani 1 1 d . . . . .
H17D H 0.710576 0.720292 1.880862 0.085 Uiso 1 1 calc R U . . .
H17E H 0.711012 0.735836 1.764329 0.085 Uiso 1 1 calc R U . . .
H17F H 0.766680 0.696934 1.835053 0.085 Uiso 1 1 calc R U . . .
O1W O 0.2355(2) 0.6304(2) 0.9256(4) 0.0898(13) Uani 1 1 d . . . . .
H1WI H 0.223143 0.666635 0.896696 0.135 Uiso 1 1 d R U . . .
H1WJ H 0.206423 0.608895 0.938657 0.135 Uiso 1 1 d R U . . .
O2W O 0.2014(3) 0.5684(3) 1.0608(4) 0.128(2) Uani 1 1 d . . . . .
H2WG H 0.233569 0.583918 1.103445 0.192 Uiso 1 1 d R U . . .
H2WH H 0.167699 0.580378 1.076546 0.192 Uiso 1 1 d R U . . .
O3W O -0.1084(6) 0.2416(6) 0.8279(10) 0.077(2) Uiso 0.3333 1 d . . P A 1
H3WC H -0.097196 0.236794 0.770567 0.115 Uiso 0.3333 1 d R U P A 1
H3WD H -0.139846 0.267140 0.812655 0.115 Uiso 0.3333 1 d R U P A 1
O1WA O 0.2646(3) 0.5289(4) 0.8590(6) 0.104(2) Uani 0.739(8) 1 d D . P B 1
H1WA H 0.265193 0.565795 0.888585 0.156 Uiso 0.739(8) 1 d R U P B 1
H1WB H 0.283712 0.535194 0.810445 0.156 Uiso 0.739(8) 1 d R U P B 1
O2WA O 0.1388(5) 0.5308(6) 0.6147(6) 0.0801(17) Uani 0.5 1 d D . P B 1
H2WA H 0.155836 0.566998 0.627118 0.120 Uiso 0.5 1 d R U P B 1
H2WB H 0.104346 0.535967 0.569159 0.120 Uiso 0.5 1 d R U P B 1
O3WA O 0.2484(10) 0.4681(9) 0.9736(15) 0.074(6) Uani 0.2 1 d . . P B 2
H3WA H 0.242733 0.495703 1.018718 0.111 Uiso 0.2 1 d R U P B 2
H3WB H 0.238783 0.431752 0.996611 0.111 Uiso 0.2 1 d R U P B 2
O1WB O 0.2273(4) 0.4531(4) 1.1814(5) 0.079(2) Uani 0.654(12) 1 d D . P C 1
H1WE H 0.201790 0.421407 1.166048 0.118 Uiso 0.654(12) 1 d R U P C 1
H1WF H 0.204610 0.486689 1.162937 0.118 Uiso 0.654(12) 1 d R U P C 1
O2WB O 0.2116(3) 0.5138(3) 1.4586(4) 0.115(2) Uani 1 1 d . . . D 2
H2WE H 0.198197 0.495413 1.508283 0.172 Uiso 1 1 d R U . D 2
H2WF H 0.178007 0.526492 1.415992 0.172 Uiso 1 1 d R U . D 2
O1WX O 0.2493(6) 0.5646(8) 0.7862(16) 0.104(2) Uani 0.261(8) 1 d D . P B 2
H1WC H 0.260933 0.578797 0.732807 0.156 Uiso 0.261(8) 1 d R U P B 2
H1WD H 0.276685 0.579337 0.838318 0.156 Uiso 0.261(8) 1 d R U P B 2
O2WX O 0.1582(5) 0.5451(6) 0.6238(6) 0.0801(17) Uani 0.5 1 d D . P B 2
H2WC H 0.140126 0.581349 0.618433 0.120 Uiso 0.5 1 d R U P B 2
H2WD H 0.135725 0.518849 0.582613 0.120 Uiso 0.5 1 d R U P B 2
O3WX O -0.0736(6) 0.2030(6) 0.8900(10) 0.077(2) Uiso 0.3333 1 d . . P E 2
H3WE H -0.112542 0.205279 0.860322 0.115 Uiso 0.3333 1 d R U P E 2
H3WF H -0.057473 0.182249 0.846701 0.115 Uiso 0.3333 1 d R U P E 2
O1WY O 0.1999(7) 0.4661(8) 1.2015(9) 0.079(2) Uani 0.346(12) 1 d D . P C 2
H1WG H 0.196783 0.498440 1.160209 0.118 Uiso 0.346(12) 1 d DR U P C 2
H1WH H 0.176024 0.437309 1.166131 0.118 Uiso 0.346(12) 1 d DR U P C 2
O4W O 0.1651(4) 0.6444(5) 0.6750(6) 0.0801(17) Uani 0.5 1 d . . P F 1
H4WA H 0.175242 0.682069 0.700115 0.120 Uiso 0.5 1 d R U P F 1
H4WB H 0.156662 0.649789 0.608867 0.120 Uiso 0.5 1 d R U P F 1


_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
V1A Na1A 3.469(2) . ?
V1A O2A 1.918(3) . ?
V1A O3A 1.646(3) . ?
V1A O4A 1.617(3) . ?
V1A N1A 2.165(4) . ?
V1A N3A 2.059(3) . ?
V2A Na1A 3.315(2) 3_567 ?
V2A O5A 1.963(3) . ?
V2A O6A 1.880(4) . ?
V2A O8A 1.625(4) . ?
V2A O9A 1.650(4) . ?
V2A N4A 2.173(4) . ?
Na1A O1A 2.441(3) . ?
Na1A O2A 2.355(3) . ?
Na1A O3A 2.874(3) . ?
Na1A O6A 2.739(5) 3_567 ?
Na1A O9A 2.425(4) 3_567 ?
Na1A O1WA 2.309(7) . ?
Na1A O2WA 2.356(7) . ?
Na1A H2WA 2.5576 . ?
Na1A O3WA 2.82(2) . ?
Na1A O1WX 2.355(11) . ?
Na1A O2WX 2.381(8) . ?
O1A C1A 1.425(5) . ?
O1A C2A 1.368(5) . ?
O2A C7A 1.328(4) . ?
O5A C9A 1.308(5) . ?
O6A C16A 1.335(8) . ?
O7A C15A 1.384(8) . ?
O7A C17A 1.452(6) . ?
N1A N2A 1.394(4) . ?
N1A C8A 1.297(5) . ?
N2A H2A 0.8800 . ?
N2A C9A 1.311(6) . ?
N3A N4A 1.387(5) . ?
N3A C9A 1.332(6) . ?
N4A C10A 1.293(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.379(5) . ?
C2A C7A 1.410(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.390(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.370(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.411(5) . ?
C6A C7A 1.399(6) . ?
C6A C8A 1.433(5) . ?
C8A H8A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.443(6) . ?
C11A C12A 1.387(9) . ?
C11A C16A 1.404(8) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.385(7) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.384(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.362(11) . ?
C15A C16A 1.428(7) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
V1B Na1B 3.517(2) . ?
V1B O2B 1.911(3) . ?
V1B O3B 1.645(4) . ?
V1B O4B 1.623(4) . ?
V1B N1B 2.171(4) . ?
V1B N3B 2.038(3) . ?
V2B Na1B 3.251(2) 3_668 ?
V2B O5B 1.945(4) . ?
V2B O6B 1.881(4) . ?
V2B O8B 1.639(5) . ?
V2B O9B 1.638(4) . ?
V2B N4B 2.170(4) . ?
Na1B O1B 2.438(4) . ?
Na1B O2B 2.353(4) . ?
Na1B O3B 2.923(4) . ?
Na1B O6B 2.547(4) 3_668 ?
Na1B O9B 2.441(5) 3_668 ?
Na1B O1WB 2.375(6) . ?
Na1B O2WB 2.409(6) . ?
Na1B O1WY 2.349(9) . ?
O1B C1B 1.439(5) . ?
O1B C2B 1.363(7) . ?
O2B C7B 1.339(6) . ?
O5B C9B 1.313(5) . ?
O6B C16B 1.342(6) . ?
O7B C15B 1.375(6) . ?
O7B C17B 1.442(5) . ?
N1B N2B 1.385(5) . ?
N1B C8B 1.292(6) . ?
N2B H2B 0.8800 . ?
N2B C9B 1.304(6) . ?
N3B N4B 1.385(5) . ?
N3B C9B 1.355(7) . ?
N4B C10B 1.306(6) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C3B 1.370(7) . ?
C2B C7B 1.421(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.383(8) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.382(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.407(7) . ?
C6B C7B 1.388(7) . ?
C6B C8B 1.444(6) . ?
C8B H8B 0.9500 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.447(6) . ?
C11B C12B 1.388(8) . ?
C11B C16B 1.402(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.375(8) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.402(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.357(8) . ?
C15B C16B 1.414(6) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
O1W H1WI 0.8702 . ?
O1W H1WJ 0.8442 . ?
O2W H2WG 0.8694 . ?
O2W H2WH 0.8675 . ?
O3W H3WC 0.8700 . ?
O3W H3WD 0.8700 . ?
O1WA H1WA 0.8699 . ?
O1WA H1WB 0.8704 . ?
O2WA H2WA 0.8499 . ?
O2WA H2WB 0.8700 . ?
O3WA H3WA 0.8700 . ?
O3WA H3WB 0.8701 . ?
O1WB H1WE 0.8700 . ?
O1WB H1WF 0.8699 . ?
O2WB H2WE 0.8821 . ?
O2WB H2WF 0.8721 . ?
O1WX H1WC 0.8701 . ?
O1WX H1WD 0.8701 . ?
O2WX H2WC 0.8572 . ?
O2WX H2WD 0.8553 . ?
O3WX H3WE 0.8700 . ?
O3WX H3WF 0.8700 . ?
O1WY H1WG 0.8700 . ?
O1WY H1WH 0.8700 . ?
O4W H4WA 0.8699 . ?
O4W H4WB 0.8700 . ?

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
O2A V1A Na1A 40.17(9) . . ?
O2A V1A N1A 81.93(11) . . ?
O2A V1A N3A 150.63(13) . . ?
O3A V1A Na1A 55.41(10) . . ?
O3A V1A O2A 94.54(12) . . ?
O3A V1A N1A 139.40(14) . . ?
O3A V1A N3A 95.67(14) . . ?
O4A V1A Na1A 105.51(12) . . ?
O4A V1A O2A 104.00(13) . . ?
O4A V1A O3A 108.07(16) . . ?
O4A V1A N1A 112.03(14) . . ?
O4A V1A N3A 98.85(14) . . ?
N1A V1A Na1A 117.04(9) . . ?
N3A V1A Na1A 146.65(10) . . ?
N3A V1A N1A 72.46(13) . . ?
O5A V2A Na1A 117.95(11) . 3_567 ?
O5A V2A N4A 73.89(14) . . ?
O6A V2A Na1A 55.70(12) . 3_567 ?
O6A V2A O5A 150.99(15) . . ?
O6A V2A N4A 84.95(16) . . ?
O8A V2A Na1A 130.34(13) . 3_567 ?
O8A V2A O5A 100.95(18) . . ?
O8A V2A O6A 102.34(19) . . ?
O8A V2A O9A 108.9(2) . . ?
O8A V2A N4A 100.72(18) . . ?
O9A V2A Na1A 44.27(15) . 3_567 ?
O9A V2A O5A 92.82(18) . . ?
O9A V2A O6A 95.76(19) . . ?
O9A V2A N4A 149.42(16) . . ?
N4A V2A Na1A 118.17(10) . 3_567 ?
V1A Na1A H2WA 148.9 . . ?
V2A Na1A V1A 77.19(4) 3_567 . ?
V2A Na1A H2WA 82.0 3_567 . ?
O1A Na1A V1A 94.65(9) . . ?
O1A Na1A V2A 154.01(13) . 3_567 ?
O1A Na1A O3A 122.43(12) . . ?
O1A Na1A O6A 119.47(15) . 3_567 ?
O1A Na1A H2WA 94.0 . . ?
O1A Na1A O3WA 86.7(4) . . ?
O2A Na1A V1A 31.69(7) . . ?
O2A Na1A V2A 98.71(9) . 3_567 ?
O2A Na1A O1A 65.71(10) . . ?
O2A Na1A O3A 59.25(10) . . ?
O2A Na1A O6A 76.31(13) . 3_567 ?
O2A Na1A O9A 124.91(13) . 3_567 ?
O2A Na1A O2WA 114.6(3) . . ?
O2A Na1A H2WA 133.8 . . ?
O2A Na1A O3WA 81.8(3) . . ?
O2A Na1A O2WX 126.3(3) . . ?
O3A Na1A V1A 28.12(6) . . ?
O3A Na1A V2A 54.61(7) . 3_567 ?
O3A Na1A H2WA 136.4 . . ?
O6A Na1A V1A 70.01(8) 3_567 . ?
O6A Na1A V2A 34.54(9) 3_567 3_567 ?
O6A Na1A O3A 62.47(9) 3_567 . ?
O6A Na1A H2WA 79.7 3_567 . ?
O6A Na1A O3WA 133.1(4) 3_567 . ?
O9A Na1A V1A 97.88(10) 3_567 . ?
O9A Na1A V2A 28.36(10) 3_567 3_567 ?
O9A Na1A O1A 166.33(15) 3_567 . ?
O9A Na1A O3A 70.59(11) 3_567 . ?
O9A Na1A O6A 60.69(15) 3_567 3_567 ?
O9A Na1A H2WA 72.4 3_567 . ?
O9A Na1A O3WA 102.7(4) 3_567 . ?
O1WA Na1A V1A 116.2(2) . . ?
O1WA Na1A V2A 116.95(18) . 3_567 ?
O1WA Na1A O1A 88.87(19) . . ?
O1WA Na1A O2A 124.8(2) . . ?
O1WA Na1A O3A 108.7(2) . . ?
O1WA Na1A O6A 151.1(2) . 3_567 ?
O1WA Na1A O9A 90.5(2) . 3_567 ?
O1WA Na1A O2WA 108.3(4) . . ?
O1WA Na1A H2WA 93.8 . . ?
O2WA Na1A V1A 135.3(3) . . ?
O2WA Na1A V2A 87.0(4) . 3_567 ?
O2WA Na1A O1A 81.6(4) . . ?
O2WA Na1A O3A 135.7(3) . . ?
O2WA Na1A O6A 73.4(3) . 3_567 ?
O2WA Na1A O9A 85.6(4) . 3_567 ?
O2WA Na1A H2WA 19.4 . . ?
O3WA Na1A V1A 69.6(3) . . ?
O3WA Na1A O3A 70.6(4) . . ?
O1WX Na1A V1A 144.2(5) . . ?
O1WX Na1A O1A 95.7(4) . . ?
O1WX Na1A O2A 152.5(5) . . ?
O1WX Na1A O3A 126.8(5) . . ?
O1WX Na1A O3WA 76.8(6) . . ?
O1WX Na1A O2WX 67.7(6) . . ?
O2WX Na1A V1A 147.6(3) . . ?
O2WX Na1A O1A 84.3(4) . . ?
O2WX Na1A O3A 142.7(4) . . ?
O2WX Na1A O3WA 142.3(4) . . ?
C1A O1A Na1A 126.7(3) . . ?
C2A O1A Na1A 114.1(2) . . ?
C2A O1A C1A 116.8(3) . . ?
V1A O2A Na1A 108.14(13) . . ?
C7A O2A V1A 135.6(2) . . ?
C7A O2A Na1A 116.2(2) . . ?
V1A O3A Na1A 96.47(12) . . ?
C9A O5A V2A 119.2(3) . . ?
V2A O6A Na1A 89.76(18) . 3_567 ?
C16A O6A V2A 134.1(3) . . ?
C16A O6A Na1A 128.0(3) . 3_567 ?
C15A O7A C17A 115.2(6) . . ?
V2A O9A Na1A 107.4(2) . 3_567 ?
N2A N1A V1A 117.2(3) . . ?
C8A N1A V1A 128.4(3) . . ?
C8A N1A N2A 114.3(3) . . ?
N1A N2A H2A 124.6 . . ?
C9A N2A N1A 110.9(4) . . ?
C9A N2A H2A 124.6 . . ?
N4A N3A V1A 130.4(3) . . ?
C9A N3A V1A 118.4(3) . . ?
C9A N3A N4A 110.7(3) . . ?
N3A N4A V2A 113.9(3) . . ?
C10A N4A V2A 127.3(3) . . ?
C10A N4A N3A 118.7(4) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C2A C3A 125.2(3) . . ?
O1A C2A C7A 114.1(3) . . ?
C3A C2A C7A 120.7(4) . . ?
C2A C3A H3A 119.8 . . ?
C2A C3A C4A 120.4(4) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.3(4) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C4A C5A C6A 120.1(4) . . ?
C6A C5A H5A 119.9 . . ?
C5A C6A C8A 119.0(4) . . ?
C7A C6A C5A 120.2(3) . . ?
C7A C6A C8A 120.9(3) . . ?
O2A C7A C2A 118.5(3) . . ?
O2A C7A C6A 123.1(3) . . ?
C6A C7A C2A 118.3(3) . . ?
N1A C8A C6A 125.3(4) . . ?
N1A C8A H8A 117.4 . . ?
C6A C8A H8A 117.4 . . ?
O5A C9A N2A 118.7(4) . . ?
O5A C9A N3A 120.3(4) . . ?
N2A C9A N3A 120.9(3) . . ?
N4A C10A H10A 118.0 . . ?
N4A C10A C11A 124.0(5) . . ?
C11A C10A H10A 118.0 . . ?
C12A C11A C10A 118.0(5) . . ?
C12A C11A C16A 119.6(5) . . ?
C16A C11A C10A 122.4(6) . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A C11A 120.8(6) . . ?
C13A C12A H12A 119.6 . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A C12A 120.3(7) . . ?
C14A C13A H13A 119.8 . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A C13A 120.1(5) . . ?
C15A C14A H14A 119.9 . . ?
O7A C15A C16A 113.0(7) . . ?
C14A C15A O7A 126.2(5) . . ?
C14A C15A C16A 120.9(6) . . ?
O6A C16A C11A 124.4(4) . . ?
O6A C16A C15A 117.2(5) . . ?
C11A C16A C15A 118.3(7) . . ?
O7A C17A H17A 109.5 . . ?
O7A C17A H17B 109.5 . . ?
O7A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O2B V1B Na1B 38.76(12) . . ?
O2B V1B N1B 82.46(14) . . ?
O2B V1B N3B 149.64(14) . . ?
O3B V1B Na1B 55.62(13) . . ?
O3B V1B O2B 94.32(16) . . ?
O3B V1B N1B 141.50(17) . . ?
O3B V1B N3B 94.81(17) . . ?
O4B V1B Na1B 113.10(17) . . ?
O4B V1B O2B 105.86(16) . . ?
O4B V1B O3B 108.2(3) . . ?
O4B V1B N1B 109.5(2) . . ?
O4B V1B N3B 98.61(17) . . ?
N1B V1B Na1B 113.74(10) . . ?
N3B V1B Na1B 141.46(12) . . ?
N3B V1B N1B 72.48(14) . . ?
O5B V2B Na1B 122.51(13) . 3_668 ?
O5B V2B N4B 74.57(14) . . ?
O6B V2B Na1B 51.47(12) . 3_668 ?
O6B V2B O5B 150.26(16) . . ?
O6B V2B N4B 84.21(15) . . ?
O8B V2B Na1B 127.09(17) . 3_668 ?
O8B V2B O5B 101.1(2) . . ?
O8B V2B O6B 102.8(2) . . ?
O8B V2B N4B 99.8(2) . . ?
O9B V2B Na1B 46.77(15) . 3_668 ?
O9B V2B O5B 92.48(18) . . ?
O9B V2B O6B 95.84(17) . . ?
O9B V2B O8B 109.5(3) . . ?
O9B V2B N4B 149.86(19) . . ?
N4B V2B Na1B 118.37(11) . 3_668 ?
V2B Na1B V1B 77.91(5) 3_668 . ?
O1B Na1B V1B 93.96(11) . . ?
O1B Na1B V2B 164.10(14) . 3_668 ?
O1B Na1B O3B 119.75(14) . . ?
O1B Na1B O6B 129.13(16) . 3_668 ?
O1B Na1B O9B 166.27(17) . 3_668 ?
O2B Na1B V1B 30.55(7) . . ?
O2B Na1B V2B 102.33(9) . 3_668 ?
O2B Na1B O1B 66.13(13) . . ?
O2B Na1B O3B 58.19(11) . . ?
O2B Na1B O6B 81.65(13) . 3_668 ?
O2B Na1B O9B 125.78(14) . 3_668 ?
O2B Na1B O1WB 128.8(3) . . ?
O2B Na1B O2WB 110.69(18) . . ?
O3B Na1B V1B 27.68(8) . . ?
O3B Na1B V2B 55.78(10) . 3_668 ?
O6B Na1B V1B 70.95(9) 3_668 . ?
O6B Na1B V2B 35.30(8) 3_668 3_668 ?
O6B Na1B O3B 63.92(12) 3_668 . ?
O9B Na1B V1B 96.42(11) 3_668 . ?
O9B Na1B V2B 29.28(10) 3_668 3_668 ?
O9B Na1B O3B 69.28(13) 3_668 . ?
O9B Na1B O6B 63.26(14) 3_668 3_668 ?
O1WB Na1B V1B 143.1(3) . . ?
O1WB Na1B V2B 84.8(2) . 3_668 ?
O1WB Na1B O1B 94.1(2) . . ?
O1WB Na1B O3B 138.3(2) . . ?
O1WB Na1B O6B 76.1(3) . 3_668 ?
O1WB Na1B O9B 82.9(2) . 3_668 ?
O2WB Na1B V1B 101.80(17) . . ?
O2WB Na1B O1B 86.35(19) . . ?
O2WB Na1B O3B 92.7(2) . . ?
O2WB Na1B O9B 82.8(2) . 3_668 ?
O1WY Na1B V1B 161.8(5) . . ?
O1WY Na1B O1B 88.8(4) . . ?
O1WY Na1B O2B 140.9(4) . . ?
O1WY Na1B O3B 150.6(4) . . ?
O1WY Na1B O9B 84.1(4) . 3_668 ?
O1WY Na1B O2WB 96.3(5) . . ?
C1B O1B Na1B 119.3(3) . . ?
C2B O1B Na1B 113.8(2) . . ?
C2B O1B C1B 117.3(4) . . ?
V1B O2B Na1B 110.69(16) . . ?
C7B O2B V1B 133.1(3) . . ?
C7B O2B Na1B 116.1(3) . . ?
V1B O3B Na1B 96.70(15) . . ?
C9B O5B V2B 119.0(3) . . ?
V2B O6B Na1B 93.23(16) . 3_668 ?
C16B O6B V2B 135.6(3) . . ?
C16B O6B Na1B 125.4(3) . 3_668 ?
C15B O7B C17B 116.9(4) . . ?
V2B O9B Na1B 103.9(2) . 3_668 ?
N2B N1B V1B 117.6(3) . . ?
C8B N1B V1B 127.0(3) . . ?
C8B N1B N2B 115.3(4) . . ?
N1B N2B H2B 124.7 . . ?
C9B N2B N1B 110.6(4) . . ?
C9B N2B H2B 124.7 . . ?
N4B N3B V1B 130.3(3) . . ?
C9B N3B V1B 118.3(3) . . ?
C9B N3B N4B 110.8(3) . . ?
N3B N4B V2B 113.3(3) . . ?
C10B N4B V2B 127.3(3) . . ?
C10B N4B N3B 119.0(4) . . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O1B C2B C3B 125.4(4) . . ?
O1B C2B C7B 115.2(4) . . ?
C3B C2B C7B 119.4(5) . . ?
C2B C3B H3B 119.6 . . ?
C2B C3B C4B 120.8(4) . . ?
C4B C3B H3B 119.6 . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B C3B 120.5(5) . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B H5B 120.1 . . ?
C4B C5B C6B 119.8(6) . . ?
C6B C5B H5B 120.1 . . ?
C5B C6B C8B 118.8(5) . . ?
C7B C6B C5B 119.5(4) . . ?
C7B C6B C8B 121.7(4) . . ?
O2B C7B C2B 117.2(5) . . ?
O2B C7B C6B 122.8(4) . . ?
C6B C7B C2B 119.8(4) . . ?
N1B C8B C6B 124.7(5) . . ?
N1B C8B H8B 117.6 . . ?
C6B C8B H8B 117.6 . . ?
O5B C9B N3B 119.4(4) . . ?
N2B C9B O5B 119.6(5) . . ?
N2B C9B N3B 121.0(4) . . ?
N4B C10B H10B 118.0 . . ?
N4B C10B C11B 124.1(4) . . ?
C11B C10B H10B 118.0 . . ?
C12B C11B C10B 118.7(4) . . ?
C12B C11B C16B 119.1(4) . . ?
C16B C11B C10B 122.2(5) . . ?
C11B C12B H12B 119.2 . . ?
C13B C12B C11B 121.6(5) . . ?
C13B C12B H12B 119.2 . . ?
C12B C13B H13B 120.3 . . ?
C12B C13B C14B 119.4(5) . . ?
C14B C13B H13B 120.3 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.1(5) . . ?
C15B C14B H14B 120.0 . . ?
O7B C15B C16B 113.5(4) . . ?
C14B C15B O7B 125.5(4) . . ?
C14B C15B C16B 121.1(4) . . ?
O6B C16B C11B 123.6(4) . . ?
O6B C16B C15B 117.6(4) . . ?
C11B C16B C15B 118.8(5) . . ?
O7B C17B H17D 109.5 . . ?
O7B C17B H17E 109.5 . . ?
O7B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
H1WI O1W H1WJ 112.5 . . ?
H2WG O2W H2WH 111.2 . . ?
H3WC O3W H3WD 104.5 . . ?
Na1A O1WA H1WA 109.8 . . ?
Na1A O1WA H1WB 109.6 . . ?
H1WA O1WA H1WB 104.5 . . ?
Na1A O2WA H2WA 93.9 . . ?
Na1A O2WA H2WB 134.0 . . ?
H2WA O2WA H2WB 107.9 . . ?
Na1A O3WA H3WA 106.4 . . ?
Na1A O3WA H3WB 110.3 . . ?
H3WA O3WA H3WB 104.5 . . ?
Na1B O1WB H1WE 109.3 . . ?
Na1B O1WB H1WF 110.4 . . ?
H1WE O1WB H1WF 104.5 . . ?
Na1B O2WB H2WE 120.6 . . ?
Na1B O2WB H2WF 107.3 . . ?
H2WE O2WB H2WF 103.6 . . ?
Na1A O1WX H1WC 127.5 . . ?
Na1A O1WX H1WD 128.0 . . ?
H1WC O1WX H1WD 104.5 . . ?
Na1A O2WX H2WC 111.1 . . ?
Na1A O2WX H2WD 103.4 . . ?
H2WC O2WX H2WD 109.1 . . ?
H3WE O3WX H3WF 104.5 . . ?
Na1B O1WY H1WG 126.9 . . ?
Na1B O1WY H1WH 127.9 . . ?
H1WG O1WY H1WH 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8A H8A O8A 0.95 2.62 3.394(6) 138.4 4_565 yes
C10A H10A O3A 0.95 2.27 3.038(5) 137.5 . yes
C17A H17B O6A 0.98 2.66 3.468(6) 140.3 3_568 yes
C10B H10B O3B 0.95 2.24 2.996(5) 136.1 . yes
O2W H2WH O5A 0.87 2.76 3.374(8) 129.4 3_567 yes
O1WA H1WA O1W 0.87 1.64 2.461(8) 155.9 . yes
O2WB H2WE O2WX 0.88 2.23 2.835(13) 125.8 1_556 yes
O2WX H2WD O7A 0.86 2.51 3.178(11) 136.0 3_567 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1A O2A C7A C2A -156.3(3) . . . . ?
V1A O2A C7A C6A 25.0(5) . . . . ?
V1A N1A N2A C9A 2.4(4) . . . . ?
V1A N1A C8A C6A -3.1(6) . . . . ?
V1A N3A N4A V2A -165.88(18) . . . . ?
V1A N3A N4A C10A 11.4(5) . . . . ?
V1A N3A C9A O5A 177.6(3) . . . . ?
V1A N3A C9A N2A -4.2(5) . . . . ?
V2A O5A C9A N2A 167.0(3) . . . . ?
V2A O5A C9A N3A -14.8(5) . . . . ?
V2A O6A C16A C11A 17.1(7) . . . . ?
V2A O6A C16A C15A -165.0(3) . . . . ?
V2A N4A C10A C11A -5.9(6) . . . . ?
Na1A V2A O6A C16A -148.5(4) 3_567 . . . ?
Na1A O1A C2A C3A 154.1(3) . . . . ?
Na1A O1A C2A C7A -25.1(4) . . . . ?
Na1A O2A C7A C2A 26.4(4) . . . . ?
Na1A O2A C7A C6A -152.3(3) . . . . ?
Na1A O6A C16A C11A -121.4(4) 3_567 . . . ?
Na1A O6A C16A C15A 56.5(5) 3_567 . . . ?
O1A C2A C3A C4A -178.3(3) . . . . ?
O1A C2A C7A O2A 0.1(5) . . . . ?
O1A C2A C7A C6A 178.9(3) . . . . ?
O2A V1A O3A Na1A -9.63(13) . . . . ?
O4A V1A O3A Na1A 96.70(14) . . . . ?
O5A V2A O6A Na1A 86.6(3) . . . 3_567 ?
O5A V2A O6A C16A -62.0(5) . . . . ?
O5A V2A O9A Na1A -128.45(18) . . . 3_567 ?
O6A V2A O9A Na1A 23.80(19) . . . 3_567 ?
O7A C15A C16A O6A 2.3(6) . . . . ?
O7A C15A C16A C11A -179.7(4) . . . . ?
O8A V2A O6A Na1A -130.75(18) . . . 3_567 ?
O8A V2A O6A C16A 80.7(4) . . . . ?
O8A V2A O9A Na1A 129.0(2) . . . 3_567 ?
O9A V2A O6A Na1A -19.93(16) . . . 3_567 ?
O9A V2A O6A C16A -168.5(4) . . . . ?
N1A V1A O3A Na1A -92.52(19) . . . . ?
N1A N2A C9A O5A 179.3(3) . . . . ?
N1A N2A C9A N3A 1.0(5) . . . . ?
N2A N1A C8A C6A 179.8(4) . . . . ?
N3A V1A O3A Na1A -162.05(13) . . . . ?
N3A N4A C10A C11A 177.2(4) . . . . ?
N4A V2A O6A Na1A 129.35(12) . . . 3_567 ?
N4A V2A O6A C16A -19.2(4) . . . . ?
N4A V2A O9A Na1A -66.0(4) . . . 3_567 ?
N4A N3A C9A O5A 5.0(5) . . . . ?
N4A N3A C9A N2A -176.8(4) . . . . ?
N4A C10A C11A C12A 178.3(5) . . . . ?
N4A C10A C11A C16A -3.3(7) . . . . ?
C1A O1A C2A C3A -9.4(6) . . . . ?
C1A O1A C2A C7A 171.3(4) . . . . ?
C2A C3A C4A C5A -0.7(6) . . . . ?
C3A C2A C7A O2A -179.1(3) . . . . ?
C3A C2A C7A C6A -0.4(5) . . . . ?
C3A C4A C5A C6A 0.2(6) . . . . ?
C4A C5A C6A C7A 0.2(6) . . . . ?
C4A C5A C6A C8A -179.1(4) . . . . ?
C5A C6A C7A O2A 178.5(3) . . . . ?
C5A C6A C7A C2A -0.1(5) . . . . ?
C5A C6A C8A N1A 172.6(4) . . . . ?
C7A C2A C3A C4A 0.8(6) . . . . ?
C7A C6A C8A N1A -6.7(6) . . . . ?
C8A N1A N2A C9A 179.9(4) . . . . ?
C8A C6A C7A O2A -2.1(5) . . . . ?
C8A C6A C7A C2A 179.2(3) . . . . ?
C9A N3A N4A V2A 5.5(4) . . . . ?
C9A N3A N4A C10A -177.2(4) . . . . ?
C10A C11A C12A C13A 178.8(5) . . . . ?
C10A C11A C16A O6A -0.8(7) . . . . ?
C10A C11A C16A C15A -178.7(4) . . . . ?
C11A C12A C13A C14A -0.2(9) . . . . ?
C12A C11A C16A O6A 177.6(5) . . . . ?
C12A C11A C16A C15A -0.3(7) . . . . ?
C12A C13A C14A C15A 0.1(9) . . . . ?
C13A C14A C15A O7A 179.7(5) . . . . ?
C13A C14A C15A C16A -0.1(8) . . . . ?
C14A C15A C16A O6A -177.8(4) . . . . ?
C14A C15A C16A C11A 0.2(7) . . . . ?
C16A C11A C12A C13A 0.3(8) . . . . ?
C17A O7A C15A C14A -1.1(7) . . . . ?
C17A O7A C15A C16A 178.8(4) . . . . ?
V1B O2B C7B C2B 155.3(3) . . . . ?
V1B O2B C7B C6B -29.4(5) . . . . ?
V1B N1B N2B C9B -0.7(5) . . . . ?
V1B N1B C8B C6B 5.6(6) . . . . ?
V1B N3B N4B V2B 163.5(2) . . . . ?
V1B N3B N4B C10B -10.5(6) . . . . ?
V1B N3B C9B O5B -177.6(3) . . . . ?
V1B N3B C9B N2B 3.7(6) . . . . ?
V2B O5B C9B N2B -163.3(3) . . . . ?
V2B O5B C9B N3B 18.0(6) . . . . ?
V2B O6B C16B C11B -14.5(7) . . . . ?
V2B O6B C16B C15B 167.2(3) . . . . ?
V2B N4B C10B C11B 9.2(7) . . . . ?
Na1B V2B O6B C16B 152.6(5) 3_668 . . . ?
Na1B O1B C2B C3B -155.3(3) . . . . ?
Na1B O1B C2B C7B 24.0(4) . . . . ?
Na1B O2B C7B C2B -27.6(4) . . . . ?
Na1B O2B C7B C6B 147.7(3) . . . . ?
Na1B O6B C16B C11B 131.2(4) 3_668 . . . ?
Na1B O6B C16B C15B -47.1(5) 3_668 . . . ?
O1B C2B C3B C4B 175.8(4) . . . . ?
O1B C2B C7B O2B 1.4(5) . . . . ?
O1B C2B C7B C6B -174.0(3) . . . . ?
O2B V1B O3B Na1B 2.29(15) . . . . ?
O4B V1B O3B Na1B -105.98(17) . . . . ?
O5B V2B O6B Na1B -89.5(3) . . . 3_668 ?
O5B V2B O6B C16B 63.1(6) . . . . ?
O5B V2B O9B Na1B 134.22(19) . . . 3_668 ?
O6B V2B O9B Na1B -17.2(2) . . . 3_668 ?
O7B C15B C16B O6B -0.8(6) . . . . ?
O7B C15B C16B C11B -179.1(4) . . . . ?
O8B V2B O6B Na1B 127.5(2) . . . 3_668 ?
O8B V2B O6B C16B -79.9(5) . . . . ?
O8B V2B O9B Na1B -123.0(2) . . . 3_668 ?
O9B V2B O6B Na1B 15.97(19) . . . 3_668 ?
O9B V2B O6B C16B 168.6(4) . . . . ?
N1B V1B O3B Na1B 85.6(2) . . . . ?
N1B N2B C9B O5B 179.5(4) . . . . ?
N1B N2B C9B N3B -1.8(6) . . . . ?
N2B N1B C8B C6B -179.1(4) . . . . ?
N3B V1B O3B Na1B 153.31(14) . . . . ?
N3B N4B C10B C11B -177.7(4) . . . . ?
N4B V2B O6B Na1B -133.73(14) . . . 3_668 ?
N4B V2B O6B C16B 18.9(4) . . . . ?
N4B V2B O9B Na1B 71.3(4) . . . 3_668 ?
N4B N3B C9B O5B -5.9(6) . . . . ?
N4B N3B C9B N2B 175.4(4) . . . . ?
N4B C10B C11B C12B -179.5(5) . . . . ?
N4B C10B C11B C16B 2.5(7) . . . . ?
C1B O1B C2B C3B -9.2(6) . . . . ?
C1B O1B C2B C7B 170.1(4) . . . . ?
C2B C3B C4B C5B 0.1(7) . . . . ?
C3B C2B C7B O2B -179.3(4) . . . . ?
C3B C2B C7B C6B 5.3(6) . . . . ?
C3B C4B C5B C6B 1.5(7) . . . . ?
C4B C5B C6B C7B 0.3(6) . . . . ?
C4B C5B C6B C8B -178.5(4) . . . . ?
C5B C6B C7B O2B -178.8(4) . . . . ?
C5B C6B C7B C2B -3.7(6) . . . . ?
C5B C6B C8B N1B -171.6(4) . . . . ?
C7B C2B C3B C4B -3.5(6) . . . . ?
C7B C6B C8B N1B 9.5(6) . . . . ?
C8B N1B N2B C9B -176.5(4) . . . . ?
C8B C6B C7B O2B 0.0(6) . . . . ?
C8B C6B C7B C2B 175.1(4) . . . . ?
C9B N3B N4B V2B -6.8(4) . . . . ?
C9B N3B N4B C10B 179.1(4) . . . . ?
C10B C11B C12B C13B -176.9(5) . . . . ?
C10B C11B C16B O6B -1.6(7) . . . . ?
C10B C11B C16B C15B 176.7(4) . . . . ?
C11B C12B C13B C14B -0.6(9) . . . . ?
C12B C11B C16B O6B -179.6(5) . . . . ?
C12B C11B C16B C15B -1.3(7) . . . . ?
C12B C13B C14B C15B 0.0(8) . . . . ?
C13B C14B C15B O7B 179.8(5) . . . . ?
C13B C14B C15B C16B -0.1(7) . . . . ?
C14B C15B C16B O6B 179.2(4) . . . . ?
C14B C15B C16B C11B 0.8(7) . . . . ?
C16B C11B C12B C13B 1.3(8) . . . . ?
C17B O7B C15B C14B -4.4(7) . . . . ?
C17B O7B C15B C16B 175.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.533 -0.696 1563.8 524.8 '52 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.781
_oxdiff_exptl_absorpt_empirical_full_min 0.644
