#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340456.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4340456
loop_
_publ_author_name
'Koleša-Dobravc, Tanja'
'Lodyga-Chruscinska, Elzbieta'
'Symonowicz, Marzena'
'Sanna, Daniele'
'Meden, Anton'
'Perdih, Franc'
'Garribba, Eugenio'
_publ_section_title
;
 Synthesis and Characterization of V(IV)O Complexes of Picolinate and
 Pyrazine Derivatives. Behavior in the Solid State and Aqueous Solution
 and Biotransformation in the Presence of Blood Plasma Proteins.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7960
_journal_paper_doi               10.1021/ic500766t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C18 H14 N3 Na O11 V'
_chemical_formula_sum            'C18 H14 N3 Na O11 V'
_chemical_formula_weight         522.25
_chemical_name_systematic
;
sodium-bis(3-hydroxypyridine-2-carboxylato-N,O)-
(3-hydroxypyridine-2-carboxylato-O)-oxidovanadate(IV) hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.575(4)
_cell_angle_beta                 103.785(4)
_cell_angle_gamma                99.250(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9857(4)
_cell_length_b                   11.6552(5)
_cell_length_c                   12.4147(6)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2704
_cell_measurement_theta_min      3.0408
_cell_volume                     1035.49(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows version 2.02 (Farrugia, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9598
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                3304
_reflns_number_total             4723
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic500766t_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4340454--4340458.cif.'
_cod_original_cell_volume        1035.49(8)
_cod_database_code               4340456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V1 V 0.44231(6) 0.34795(4) 0.10851(4) 0.03067(16) Uani 1 1 d .
Na1 Na 0.22243(15) 0.59079(12) 0.07088(11) 0.0494(3) Uani 1 1 d .
N1 N 0.3011(3) 0.1558(2) 0.0248(2) 0.0358(6) Uani 1 1 d .
N2 N 0.5730(3) 0.3366(2) 0.2753(2) 0.0316(5) Uani 1 1 d .
N3 N 0.4674(3) 0.7686(2) 0.2244(2) 0.0515(7) Uani 1 1 d .
O1 O 0.6051(3) 0.32914(19) 0.05633(18) 0.0398(5) Uani 1 1 d .
O2 O 0.2427(3) 0.35582(18) -0.01918(17) 0.0375(5) Uani 1 1 d .
O3 O -0.0212(3) 0.2499(2) -0.1520(2) 0.0688(8) Uani 1 1 d .
O8 O -0.0805(3) 0.0041(2) -0.2384(3) 0.0754(8) Uani 1 1 d .
H8A H -0.0845 0.0711 -0.2463 0.113 Uiso 1 1 calc R
O4 O 0.2433(2) 0.34765(19) 0.19950(18) 0.0365(5) Uani 1 1 d .
O5 O 0.1892(3) 0.3503(2) 0.3673(2) 0.0574(7) Uani 1 1 d .
O9 O 0.4467(4) 0.3476(3) 0.5384(2) 0.0778(9) Uani 1 1 d .
H9A H 0.3426 0.3394 0.5022 0.117 Uiso 1 1 calc R
O6 O 0.4857(2) 0.53142(17) 0.16929(16) 0.0345(4) Uani 1 1 d .
O7 O 0.7762(3) 0.5886(2) 0.26954(19) 0.0467(5) Uani 1 1 d .
O10 O 0.9249(3) 0.8159(3) 0.3942(3) 0.0810(9) Uani 1 1 d .
H10A H 0.9145 0.7406 0.3703 0.122 Uiso 1 1 calc R
O11 O 0.0016(3) 0.5262(2) -0.1228(2) 0.0477(6) Uani 1 1 d D
H11B H -0.059(4) 0.564(3) -0.155(3) 0.072 Uiso 1 1 d D
H11A H 0.042(5) 0.486(3) -0.171(3) 0.072 Uiso 1 1 d D
C1 C 0.1225(4) 0.2565(3) -0.0830(3) 0.0411(7) Uani 1 1 d .
C2 C 0.1607(4) 0.1395(3) -0.0685(3) 0.0386(7) Uani 1 1 d .
C3 C 0.0576(4) 0.0212(3) -0.1445(3) 0.0520(9) Uani 1 1 d .
C4 C 0.1006(5) -0.0813(3) -0.1203(4) 0.0571(10) Uani 1 1 d .
H4 H 0.0348 -0.1615 -0.1691 0.069 Uiso 1 1 calc R
C5 C 0.2401(5) -0.0622(3) -0.0243(4) 0.0578(10) Uani 1 1 d .
H5 H 0.2691 -0.1298 -0.0063 0.069 Uiso 1 1 calc R
C6 C 0.3393(4) 0.0566(3) 0.0469(3) 0.0455(8) Uani 1 1 d .
H6 H 0.4351 0.0677 0.1119 0.055 Uiso 1 1 calc R
C7 C 0.2874(4) 0.3461(3) 0.3035(3) 0.0364(7) Uani 1 1 d .
C8 C 0.4749(4) 0.3398(3) 0.3499(2) 0.0334(6) Uani 1 1 d .
C9 C 0.5456(4) 0.3406(3) 0.4637(3) 0.0484(8) Uani 1 1 d .
C10 C 0.7220(5) 0.3368(4) 0.5011(3) 0.0571(9) Uani 1 1 d .
H10 H 0.7726 0.3368 0.5767 0.068 Uiso 1 1 calc R
C11 C 0.8194(4) 0.3330(3) 0.4239(3) 0.0509(8) Uani 1 1 d .
H11 H 0.9379 0.3301 0.4468 0.061 Uiso 1 1 calc R
C12 C 0.7427(4) 0.3334(3) 0.3120(3) 0.0402(7) Uani 1 1 d .
H12 H 0.8112 0.3315 0.2609 0.048 Uiso 1 1 calc R
C13 C 0.6308(4) 0.6123(3) 0.2343(2) 0.0342(6) Uani 1 1 d .
C14 C 0.6219(4) 0.7454(3) 0.2704(2) 0.0353(6) Uani 1 1 d .
C15 C 0.7698(4) 0.8395(3) 0.3503(3) 0.0510(9) Uani 1 1 d .
C16 C 0.7541(6) 0.9614(4) 0.3843(4) 0.0809(14) Uani 1 1 d .
H16 H 0.8489 1.0261 0.4390 0.097 Uiso 1 1 calc R
C17 C 0.5980(6) 0.9836(4) 0.3359(5) 0.0965(17) Uani 1 1 d .
H17 H 0.5844 1.0644 0.3562 0.116 Uiso 1 1 calc R
C18 C 0.4596(5) 0.8863(4) 0.2567(4) 0.0791(13) Uani 1 1 d .
H18 H 0.3540 0.9040 0.2237 0.095 Uiso 1 1 calc R
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 V1 O6 101.89(9) . .
O1 V1 O2 107.90(10) . .
O6 V1 O2 84.06(8) . .
O1 V1 N2 94.35(9) . .
O6 V1 N2 95.10(8) . .
O2 V1 N2 157.46(8) . .
O1 V1 N1 93.89(9) . .
O6 V1 N1 159.72(9) . .
O2 V1 N1 78.98(9) . .
N2 V1 N1 96.34(9) . .
O1 V1 O4 167.41(9) . .
O6 V1 O4 85.92(8) . .
O2 V1 O4 82.52(8) . .
N2 V1 O4 74.96(8) . .
N1 V1 O4 80.96(8) . .
O11 Na1 O11 85.79(9) 2_565 .
O11 Na1 O6 99.00(8) 2_565 .
O11 Na1 O6 139.32(9) . .
O11 Na1 N3 121.82(10) 2_565 .
O11 Na1 N3 143.58(10) . .
O6 Na1 N3 64.93(8) . .
O11 Na1 O1 160.68(9) 2_565 2_665
O11 Na1 O1 75.90(8) . 2_665
O6 Na1 O1 91.11(7) . 2_665
N3 Na1 O1 77.38(9) . 2_665
O11 Na1 O2 76.10(8) 2_565 .
O11 Na1 O2 80.38(8) . .
O6 Na1 O2 62.11(7) . .
N3 Na1 O2 126.17(8) . .
O1 Na1 O2 94.52(7) 2_665 .
O11 Na1 O3 73.35(8) 2_565 2_565
O11 Na1 O3 86.37(8) . 2_565
O6 Na1 O3 133.86(8) . 2_565
N3 Na1 O3 80.56(8) . 2_565
O1 Na1 O3 110.97(8) 2_665 2_565
O2 Na1 O3 147.43(8) . 2_565
O11 Na1 Na1 43.23(6) 2_565 2_565
O11 Na1 Na1 42.56(6) . 2_565
O6 Na1 Na1 128.82(8) . 2_565
N3 Na1 Na1 155.55(9) . 2_565
O1 Na1 Na1 118.22(7) 2_665 2_565
O2 Na1 Na1 73.87(6) . 2_565
O3 Na1 Na1 76.24(6) 2_565 2_565
C6 N1 C2 119.1(3) . .
C6 N1 V1 130.0(2) . .
C2 N1 V1 110.77(19) . .
C12 N2 C8 118.8(2) . .
C12 N2 V1 125.54(19) . .
C8 N2 V1 115.56(18) . .
C18 N3 C14 117.1(3) . .
C18 N3 Na1 124.4(2) . .
C14 N3 Na1 118.27(19) . .
V1 O1 Na1 141.05(12) . 2_665
C1 O2 V1 118.24(19) . .
C1 O2 Na1 131.17(18) . .
V1 O2 Na1 101.70(8) . .
C1 O3 Na1 118.2(2) . 2_565
C3 O8 H8A 109.5 . .
C7 O4 V1 118.45(17) . .
C9 O9 H9A 109.5 . .
C13 O6 V1 128.27(18) . .
C13 O6 Na1 121.66(18) . .
V1 O6 Na1 109.29(9) . .
C15 O10 H10A 109.5 . .
Na1 O11 Na1 94.21(9) 2_565 .
Na1 O11 H11B 100(3) 2_565 .
Na1 O11 H11B 132(3) . .
Na1 O11 H11A 116(3) 2_565 .
Na1 O11 H11A 107(3) . .
H11B O11 H11A 107(4) . .
O3 C1 O2 125.6(3) . .
O3 C1 C2 118.7(3) . .
O2 C1 C2 115.7(3) . .
N1 C2 C3 121.8(3) . .
N1 C2 C1 115.3(3) . .
C3 C2 C1 122.9(3) . .
O8 C3 C4 119.6(3) . .
O8 C3 C2 122.1(3) . .
C4 C3 C2 118.2(3) . .
C5 C4 C3 118.8(3) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 120.5(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
N1 C6 C5 121.6(3) . .
N1 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
O5 C7 O4 125.3(3) . .
O5 C7 C8 119.5(3) . .
O4 C7 C8 115.2(2) . .
N2 C8 C9 121.9(3) . .
N2 C8 C7 115.7(2) . .
C9 C8 C7 122.4(2) . .
O9 C9 C10 120.0(3) . .
O9 C9 C8 121.0(3) . .
C10 C9 C8 119.0(3) . .
C11 C10 C9 118.3(3) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 120.2(3) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
N2 C12 C11 121.8(3) . .
N2 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
O7 C13 O6 125.1(3) . .
O7 C13 C14 118.5(3) . .
O6 C13 C14 116.4(2) . .
N3 C14 C15 122.4(3) . .
N3 C14 C13 117.2(3) . .
C15 C14 C13 120.4(3) . .
O10 C15 C16 119.4(3) . .
O10 C15 C14 122.1(3) . .
C16 C15 C14 118.5(3) . .
C17 C16 C15 118.4(3) . .
C17 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
C16 C17 C18 119.6(4) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
N3 C18 C17 123.9(4) . .
N3 C18 H18 118.0 . .
C17 C18 H18 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.6015(18) .
V1 O6 1.9810(19) .
V1 O2 1.9984(19) .
V1 N2 2.139(2) .
V1 N1 2.143(2) .
V1 O4 2.1581(18) .
Na1 O11 2.403(3) 2_565
Na1 O11 2.433(3) .
Na1 O6 2.479(2) .
Na1 N3 2.508(3) .
Na1 O1 2.603(2) 2_665
Na1 O2 2.675(2) .
Na1 O3 2.765(3) 2_565
N1 C6 1.330(4) .
N1 C2 1.346(4) .
N2 C12 1.333(3) .
N2 C8 1.344(3) .
N3 C18 1.325(4) .
N3 C14 1.337(4) .
O1 Na1 2.603(2) 2_665
O2 C1 1.271(3) .
O3 C1 1.233(4) .
O3 Na1 2.765(3) 2_565
O8 C3 1.338(4) .
O8 H8A 0.8200 .
O4 C7 1.262(3) .
O5 C7 1.237(3) .
O9 C9 1.347(4) .
O9 H9A 0.8200 .
O6 C13 1.275(3) .
O7 C13 1.245(3) .
O10 C15 1.336(4) .
O10 H10A 0.8200 .
O11 Na1 2.403(3) 2_565
O11 H11B 0.819(10) .
O11 H11A 0.814(10) .
C1 C2 1.497(4) .
C2 C3 1.396(4) .
C3 C4 1.391(5) .
C4 C5 1.356(5) .
C4 H4 0.9300 .
C5 C6 1.379(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.493(4) .
C8 C9 1.389(4) .
C9 C10 1.386(4) .
C10 C11 1.367(4) .
C10 H10 0.9300 .
C11 C12 1.379(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.498(4) .
C14 C15 1.397(4) .
C15 C16 1.390(5) .
C16 C17 1.350(6) .
C16 H16 0.9300 .
C17 C18 1.371(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
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
O8 H8A O3 0.82 1.97 2.655(4) 140.7 .
O9 H9A O5 0.82 1.88 2.592(3) 145.1 .
O10 H10A O7 0.82 1.82 2.541(3) 146.8 .
O11 H11B O4 0.819(10) 1.994(15) 2.788(3) 163(4) 2_565
O11 H11A O7 0.814(10) 2.224(15) 3.015(3) 164(4) 2_665
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_4
O1 V1 N1 C6 69.4(3) . .
O6 V1 N1 C6 -149.3(3) . .
O2 V1 N1 C6 176.9(3) . .
N2 V1 N1 C6 -25.4(3) . .
O4 V1 N1 C6 -99.0(2) . .
O1 V1 N1 C2 -105.60(19) . .
O6 V1 N1 C2 35.6(3) . .
O2 V1 N1 C2 1.89(17) . .
N2 V1 N1 C2 159.58(18) . .
O4 V1 N1 C2 85.97(18) . .
O1 V1 N2 C12 8.1(2) . .
O6 V1 N2 C12 -94.2(2) . .
O2 V1 N2 C12 179.0(2) . .
N1 V1 N2 C12 102.5(2) . .
O4 V1 N2 C12 -178.6(2) . .
O1 V1 N2 C8 -175.7(2) . .
O6 V1 N2 C8 81.94(19) . .
O2 V1 N2 C8 -4.8(3) . .
N1 V1 N2 C8 -81.28(19) . .
O4 V1 N2 C8 -2.45(18) . .
O11 Na1 N3 C18 -92.4(4) 2_565 .
O11 Na1 N3 C18 41.7(4) . .
O6 Na1 N3 C18 -177.4(4) . .
O1 Na1 N3 C18 85.3(3) 2_665 .
O2 Na1 N3 C18 171.6(3) . .
O3 Na1 N3 C18 -28.9(3) 2_565 .
Na1 Na1 N3 C18 -47.4(5) 2_565 .
O11 Na1 N3 C14 93.2(2) 2_565 .
O11 Na1 N3 C14 -132.7(2) . .
O6 Na1 N3 C14 8.2(2) . .
O1 Na1 N3 C14 -89.1(2) 2_665 .
O2 Na1 N3 C14 -2.7(3) . .
O3 Na1 N3 C14 156.8(3) 2_565 .
Na1 Na1 N3 C14 138.2(2) 2_565 .
O6 V1 O1 Na1 -44.25(19) . 2_665
O2 V1 O1 Na1 43.27(19) . 2_665
N2 V1 O1 Na1 -140.39(17) . 2_665
N1 V1 O1 Na1 122.94(18) . 2_665
O4 V1 O1 Na1 -171.8(3) . 2_665
O1 V1 O2 C1 95.3(2) . .
O6 V1 O2 C1 -164.1(2) . .
N2 V1 O2 C1 -75.1(3) . .
N1 V1 O2 C1 4.7(2) . .
O4 V1 O2 C1 -77.5(2) . .
O1 V1 O2 Na1 -113.74(10) . .
O6 V1 O2 Na1 -13.14(8) . .
N2 V1 O2 Na1 75.8(2) . .
N1 V1 O2 Na1 155.70(9) . .
O4 V1 O2 Na1 73.51(8) . .
O11 Na1 O2 C1 48.9(2) 2_565 .
O11 Na1 O2 C1 -39.1(3) . .
O6 Na1 O2 C1 157.2(3) . .
N3 Na1 O2 C1 168.4(2) . .
O1 Na1 O2 C1 -113.9(2) 2_665 .
O3 Na1 O2 C1 28.3(3) 2_565 .
Na1 Na1 O2 C1 4.1(2) 2_565 .
O11 Na1 O2 V1 -96.47(9) 2_565 .
O11 Na1 O2 V1 175.52(9) . .
O6 Na1 O2 V1 11.79(7) . .
N3 Na1 O2 V1 23.00(14) . .
O1 Na1 O2 V1 100.66(8) 2_665 .
O3 Na1 O2 V1 -117.09(15) 2_565 .
Na1 Na1 O2 V1 -141.25(8) 2_565 .
O1 V1 O4 C7 35.1(5) . .
O6 V1 O4 C7 -93.9(2) . .
O2 V1 O4 C7 -178.4(2) . .
N2 V1 O4 C7 2.5(2) . .
N1 V1 O4 C7 101.7(2) . .
O1 V1 O6 C13 -48.1(2) . .
O2 V1 O6 C13 -155.2(2) . .
N2 V1 O6 C13 47.4(2) . .
N1 V1 O6 C13 171.6(2) . .
O4 V1 O6 C13 121.9(2) . .
O1 V1 O6 Na1 121.83(10) . .
O2 V1 O6 Na1 14.74(9) . .
N2 V1 O6 Na1 -142.63(9) . .
N1 V1 O6 Na1 -18.5(3) . .
O4 V1 O6 Na1 -68.15(9) . .
O11 Na1 O6 C13 -132.7(2) 2_565 .
O11 Na1 O6 C13 133.3(2) . .
N3 Na1 O6 C13 -11.7(2) . .
O1 Na1 O6 C13 63.8(2) 2_665 .
O2 Na1 O6 C13 158.4(2) . .
O3 Na1 O6 C13 -57.2(2) 2_565 .
Na1 Na1 O6 C13 -167.66(18) 2_565 .
O11 Na1 O6 V1 56.60(10) 2_565 .
O11 Na1 O6 V1 -37.43(17) . .
N3 Na1 O6 V1 177.62(12) . .
O1 Na1 O6 V1 -106.88(9) 2_665 .
O2 Na1 O6 V1 -12.35(8) . .
O3 Na1 O6 V1 132.11(11) 2_565 .
Na1 Na1 O6 V1 21.63(14) 2_565 .
O11 Na1 O11 Na1 0.0 2_565 2_565
O6 Na1 O11 Na1 98.92(13) . 2_565
N3 Na1 O11 Na1 -142.28(16) . 2_565
O1 Na1 O11 Na1 173.77(9) 2_665 2_565
O2 Na1 O11 Na1 76.59(8) . 2_565
O3 Na1 O11 Na1 -73.54(8) 2_565 2_565
Na1 O3 C1 O2 -48.6(4) 2_565 .
Na1 O3 C1 C2 129.5(2) 2_565 .
V1 O2 C1 O3 168.1(3) . .
Na1 O2 C1 O3 27.3(5) . .
V1 O2 C1 C2 -10.0(3) . .
Na1 O2 C1 C2 -150.82(19) . .
C6 N1 C2 C3 -1.9(4) . .
V1 N1 C2 C3 173.7(2) . .
C6 N1 C2 C1 177.2(2) . .
V1 N1 C2 C1 -7.2(3) . .
O3 C1 C2 N1 -166.7(3) . .
O2 C1 C2 N1 11.5(4) . .
O3 C1 C2 C3 12.3(5) . .
O2 C1 C2 C3 -169.4(3) . .
N1 C2 C3 O8 -179.0(3) . .
C1 C2 C3 O8 2.0(5) . .
N1 C2 C3 C4 1.5(5) . .
C1 C2 C3 C4 -177.5(3) . .
O8 C3 C4 C5 -179.5(3) . .
C2 C3 C4 C5 0.1(5) . .
C3 C4 C5 C6 -1.1(5) . .
C2 N1 C6 C5 0.9(4) . .
V1 N1 C6 C5 -173.8(2) . .
C4 C5 C6 N1 0.6(5) . .
V1 O4 C7 O5 177.2(2) . .
V1 O4 C7 C8 -2.2(3) . .
C12 N2 C8 C9 0.3(4) . .
V1 N2 C8 C9 -176.2(2) . .
C12 N2 C8 C7 178.7(3) . .
V1 N2 C8 C7 2.2(3) . .
O5 C7 C8 N2 -179.5(3) . .
O4 C7 C8 N2 -0.1(4) . .
O5 C7 C8 C9 -1.1(5) . .
O4 C7 C8 C9 178.3(3) . .
N2 C8 C9 O9 178.0(3) . .
C7 C8 C9 O9 -0.3(5) . .
N2 C8 C9 C10 -0.6(5) . .
C7 C8 C9 C10 -178.9(3) . .
O9 C9 C10 C11 -178.3(4) . .
C8 C9 C10 C11 0.3(5) . .
C9 C10 C11 C12 0.2(6) . .
C8 N2 C12 C11 0.3(4) . .
V1 N2 C12 C11 176.3(2) . .
C10 C11 C12 N2 -0.5(5) . .
V1 O6 C13 O7 1.9(4) . .
Na1 O6 C13 O7 -167.0(2) . .
V1 O6 C13 C14 -177.80(17) . .
Na1 O6 C13 C14 13.4(3) . .
C18 N3 C14 C15 0.8(5) . .
Na1 N3 C14 C15 175.6(2) . .
C18 N3 C14 C13 179.8(3) . .
Na1 N3 C14 C13 -5.4(4) . .
O7 C13 C14 N3 175.4(3) . .
O6 C13 C14 N3 -5.0(4) . .
O7 C13 C14 C15 -5.6(4) . .
O6 C13 C14 C15 174.1(3) . .
N3 C14 C15 O10 -178.7(3) . .
C13 C14 C15 O10 2.3(5) . .
N3 C14 C15 C16 0.9(5) . .
C13 C14 C15 C16 -178.0(3) . .
O10 C15 C16 C17 177.9(5) . .
C14 C15 C16 C17 -1.8(7) . .
C15 C16 C17 C18 0.9(8) . .
C14 N3 C18 C17 -1.8(7) . .
Na1 N3 C18 C17 -176.2(4) . .
C16 C17 C18 N3 0.9(9) . .
