#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:11:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178888 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/17/4111780.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_4111780
loop_
_publ_author_name
'Cindy-Xing Yin'
'Richard G. Finke'
_publ_section_title
;
 Vanadium-Based, Extended Catalytic Lifetime Catechol Dioxygenases:
 Evidence for a Common Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9003
_journal_page_last               9013
_journal_paper_doi               10.1021/ja051594e
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C92 H148 Na2 O20 V2'
_chemical_formula_weight         1721.96
_chemical_name_systematic
; 
 ? 
;
_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                106.088(2)
_cell_angle_beta                 109.458(2)
_cell_angle_gamma                104.263(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7291(11)
_cell_length_b                   15.5341(14)
_cell_length_c                   15.7892(14)
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.30
_cell_volume                     2417.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22888
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            'blue black'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       rods
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.087
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         11457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0627
_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)+(0.0886P)²+2.7722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                7702
_reflns_number_total             11457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051594erom20050320_064528.cif
_cod_data_source_block           rf103m
_cod_database_code               4111780
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 1.00665(5) 0.47825(3) 0.31475(3) 0.01709(14) Uani 1 1 d .
Na1 Na 0.83196(11) 0.50530(8) 0.45040(8) 0.0212(3) Uani 1 1 d .
O1 O 0.98861(19) 0.37518(14) 0.20889(14) 0.0177(4) Uani 1 1 d .
O2 O 1.0987(2) 0.41164(14) 0.38427(14) 0.0200(4) Uani 1 1 d .
O3 O 1.14469(19) 0.58393(14) 0.33393(13) 0.0179(4) Uani 1 1 d .
O4 O 1.0418(2) 0.56554(14) 0.44495(14) 0.0198(4) Uani 1 1 d .
O5 O 0.89559(19) 0.50756(13) 0.22012(14) 0.0172(4) Uani 1 1 d .
O6 O 0.84014(19) 0.40598(14) 0.31040(13) 0.0194(4) Uani 1 1 d .
O7 O 0.7626(4) 0.6083(2) 0.3836(2) 0.0720(11) Uani 1 1 d .
O8 O 0.6238(2) 0.43907(17) 0.45164(17) 0.0337(6) Uani 1 1 d .
O9 O 0.4209(3) 0.50237(18) 0.38168(17) 0.0382(6) Uani 1 1 d .
H9 H 0.4815 0.4848 0.4014 0.057 Uiso 1 1 calc R
O10 O 0.9420(4) 0.7877(3) 0.4313(4) 0.0973(15) Uani 1 1 d .
H10 H 1.0169 0.7937 0.4631 0.146 Uiso 1 1 calc R
C1 C 1.0265(3) 0.3046(2) 0.2270(2) 0.0179(6) Uani 1 1 d .
C2 C 1.0084(3) 0.2180(2) 0.1559(2) 0.0165(6) Uani 1 1 d .
C3 C 1.0583(3) 0.1560(2) 0.1915(2) 0.0176(6) Uani 1 1 d .
H3A H 1.0493 0.0985 0.1465 0.021 Uiso 1 1 calc R
C4 C 1.1219(3) 0.1755(2) 0.2922(2) 0.0190(6) Uani 1 1 d .
C5 C 1.1374(3) 0.2616(2) 0.3603(2) 0.0201(6) Uani 1 1 d .
H5A H 1.1793 0.2764 0.4269 0.024 Uiso 1 1 calc R
C6 C 1.0892(3) 0.3258(2) 0.3273(2) 0.0167(6) Uani 1 1 d .
C7 C 0.9369(3) 0.1956(2) 0.0468(2) 0.0189(6) Uani 1 1 d .
C8 C 0.7970(3) 0.1933(2) 0.0231(2) 0.0242(7) Uani 1 1 d .
H8A H 0.7513 0.1444 0.0391 0.036 Uiso 1 1 calc R
H8B H 0.7519 0.1790 -0.0452 0.036 Uiso 1 1 calc R
H8C H 0.8007 0.2550 0.0608 0.036 Uiso 1 1 calc R
C9 C 1.0110(3) 0.2734(2) 0.0212(2) 0.0241(7) Uani 1 1 d .
H9A H 1.0977 0.2742 0.0360 0.036 Uiso 1 1 calc R
H9B H 1.0154 0.3354 0.0588 0.036 Uiso 1 1 calc R
H9C H 0.9662 0.2590 -0.0471 0.036 Uiso 1 1 calc R
C10 C 0.9252(3) 0.0967(2) -0.0178(2) 0.0274(7) Uani 1 1 d .
H10A H 1.0108 0.0957 -0.0050 0.041 Uiso 1 1 calc R
H10B H 0.8800 0.0854 -0.0853 0.041 Uiso 1 1 calc R
H10C H 0.8777 0.0471 -0.0036 0.041 Uiso 1 1 calc R
C11 C 1.1697(3) 0.0998(2) 0.3220(2) 0.0242(7) Uani 1 1 d .
C12 C 1.2211(4) 0.1269(3) 0.4324(2) 0.0366(9) Uani 1 1 d .
H12A H 1.2928 0.1881 0.4662 0.055 Uiso 1 1 calc R
H12B H 1.2500 0.0783 0.4484 0.055 Uiso 1 1 calc R
H12C H 1.1528 0.1312 0.4520 0.055 Uiso 1 1 calc R
C13 C 1.0556(3) 0.0010(2) 0.2706(3) 0.0293(7) Uani 1 1 d .
H13A H 1.0220 -0.0179 0.2011 0.044 Uiso 1 1 calc R
H13B H 0.9879 0.0057 0.2906 0.044 Uiso 1 1 calc R
H13C H 1.0860 -0.0465 0.2880 0.044 Uiso 1 1 calc R
C14 C 1.2784(3) 0.0911(3) 0.2915(3) 0.0319(8) Uani 1 1 d .
H14A H 1.3496 0.1524 0.3233 0.048 Uiso 1 1 calc R
H14B H 1.2459 0.0713 0.2220 0.048 Uiso 1 1 calc R
H14C H 1.3081 0.0439 0.3101 0.048 Uiso 1 1 calc R
C15 C 1.1781(3) 0.6677(2) 0.40761(19) 0.0171(6) Uani 1 1 d .
C16 C 1.2626(3) 0.7592(2) 0.4242(2) 0.0169(6) Uani 1 1 d .
C17 C 1.2919(3) 0.8341(2) 0.5102(2) 0.0182(6) Uani 1 1 d .
H17A H 1.3471 0.8954 0.5233 0.022 Uiso 1 1 calc R
C18 C 1.2432(3) 0.8235(2) 0.5789(2) 0.0168(6) Uani 1 1 d .
C19 C 1.1571(3) 0.7328(2) 0.5591(2) 0.0175(6) Uani 1 1 d .
H19A H 1.1228 0.7236 0.6026 0.021 Uiso 1 1 calc R
C20 C 1.1237(3) 0.6561(2) 0.4728(2) 0.0166(6) Uani 1 1 d .
C21 C 1.3157(3) 0.7727(2) 0.3503(2) 0.0210(6) Uani 1 1 d .
C22 C 1.3974(3) 0.7103(2) 0.3392(2) 0.0280(7) Uani 1 1 d .
H22A H 1.4690 0.7293 0.4013 0.042 Uiso 1 1 calc R
H22B H 1.4302 0.7191 0.2928 0.042 Uiso 1 1 calc R
H22C H 1.3438 0.6436 0.3167 0.042 Uiso 1 1 calc R
C23 C 1.2004(3) 0.7424(3) 0.2509(2) 0.0305(8) Uani 1 1 d .
H23A H 1.1495 0.7814 0.2582 0.046 Uiso 1 1 calc R
H23B H 1.1468 0.6757 0.2283 0.046 Uiso 1 1 calc R
H23C H 1.2330 0.7513 0.2044 0.046 Uiso 1 1 calc R
C24 C 1.4030(4) 0.8780(2) 0.3822(3) 0.0339(8) Uani 1 1 d .
H24A H 1.4750 0.8983 0.4444 0.051 Uiso 1 1 calc R
H24B H 1.3534 0.9183 0.3877 0.051 Uiso 1 1 calc R
H24C H 1.4351 0.8832 0.3346 0.051 Uiso 1 1 calc R
C25 C 1.2865(3) 0.9121(2) 0.6726(2) 0.0180(6) Uani 1 1 d .
C26 C 1.2465(3) 0.9912(2) 0.6455(2) 0.0263(7) Uani 1 1 d .
H26A H 1.2845 1.0075 0.6040 0.040 Uiso 1 1 calc R
H26B H 1.2768 1.0475 0.7038 0.040 Uiso 1 1 calc R
H26C H 1.1533 0.9682 0.6116 0.040 Uiso 1 1 calc R
C27 C 1.4352(3) 0.9504(2) 0.7300(2) 0.0243(7) Uani 1 1 d .
H27A H 1.4603 0.9010 0.7469 0.037 Uiso 1 1 calc R
H27B H 1.4627 1.0058 0.7884 0.037 Uiso 1 1 calc R
H27C H 1.4757 0.9683 0.6904 0.037 Uiso 1 1 calc R
C28 C 1.2247(3) 0.8872(2) 0.7388(2) 0.0225(6) Uani 1 1 d .
H28A H 1.2490 0.8377 0.7563 0.034 Uiso 1 1 calc R
H28B H 1.1315 0.8645 0.7046 0.034 Uiso 1 1 calc R
H28C H 1.2550 0.9438 0.7968 0.034 Uiso 1 1 calc R
C29 C 0.7757(3) 0.4379(2) 0.1699(2) 0.0169(6) Uani 1 1 d .
C30 C 0.6868(3) 0.4202(2) 0.0755(2) 0.0183(6) Uani 1 1 d .
C31 C 0.5684(3) 0.3425(2) 0.0354(2) 0.0191(6) Uani 1 1 d .
H31A H 0.5072 0.3291 -0.0267 0.023 Uiso 1 1 calc R
C32 C 0.5368(3) 0.2834(2) 0.0841(2) 0.0183(6) Uani 1 1 d .
C33 C 0.6263(3) 0.3048(2) 0.1790(2) 0.0190(6) Uani 1 1 d .
H33A H 0.6061 0.2684 0.2136 0.023 Uiso 1 1 calc R
C34 C 0.7451(3) 0.3807(2) 0.22091(19) 0.0175(6) Uani 1 1 d .
C35 C 0.7247(3) 0.4808(2) 0.0202(2) 0.0222(6) Uani 1 1 d .
C36 C 0.6117(3) 0.4524(3) -0.0792(2) 0.0325(8) Uani 1 1 d .
H36A H 0.5388 0.4627 -0.0695 0.049 Uiso 1 1 calc R
H36B H 0.5867 0.3855 -0.1183 0.049 Uiso 1 1 calc R
H36C H 0.6389 0.4914 -0.1118 0.049 Uiso 1 1 calc R
C37 C 0.7644(3) 0.5884(2) 0.0794(3) 0.0288(7) Uani 1 1 d .
H37A H 0.6925 0.5992 0.0904 0.043 Uiso 1 1 calc R
H37B H 0.7883 0.6251 0.0438 0.043 Uiso 1 1 calc R
H37C H 0.8373 0.6084 0.1410 0.043 Uiso 1 1 calc R
C38 C 0.8397(3) 0.4638(3) 0.0022(2) 0.0286(7) Uani 1 1 d .
H38A H 0.8642 0.5014 -0.0324 0.043 Uiso 1 1 calc R
H38B H 0.8145 0.3965 -0.0359 0.043 Uiso 1 1 calc R
H38C H 0.9124 0.4828 0.0637 0.043 Uiso 1 1 calc R
C39 C 0.4096(3) 0.1931(2) 0.0350(2) 0.0200(6) Uani 1 1 d .
C40 C 0.3373(3) 0.1987(3) 0.1000(3) 0.0347(8) Uani 1 1 d .
H40A H 0.3155 0.2552 0.1084 0.052 Uiso 1 1 calc R
H40B H 0.3922 0.2023 0.1625 0.052 Uiso 1 1 calc R
H40C H 0.2589 0.1422 0.0698 0.052 Uiso 1 1 calc R
C41 C 0.3175(3) 0.1827(2) -0.0657(2) 0.0315(8) Uani 1 1 d .
H41A H 0.2939 0.2384 -0.0592 0.047 Uiso 1 1 calc R
H41B H 0.2403 0.1258 -0.0930 0.047 Uiso 1 1 calc R
H41C H 0.3604 0.1775 -0.1081 0.047 Uiso 1 1 calc R
C42 C 0.4449(3) 0.1026(2) 0.0213(2) 0.0267(7) Uani 1 1 d .
H42A H 0.5032 0.1076 0.0834 0.040 Uiso 1 1 calc R
H42B H 0.4864 0.0976 -0.0220 0.040 Uiso 1 1 calc R
H42C H 0.3670 0.0462 -0.0061 0.040 Uiso 1 1 calc R
C43 C 0.6609(5) 0.5955(4) 0.3035(4) 0.0682(15) Uani 1 1 d .
H43A H 0.6659 0.6568 0.2999 0.102 Uiso 1 1 calc R
H43B H 0.5812 0.5661 0.3069 0.102 Uiso 1 1 calc R
H43C H 0.6628 0.5543 0.2465 0.102 Uiso 1 1 calc R
C44 C 0.5424(3) 0.3385(2) 0.4097(2) 0.0310(7) Uani 1 1 d .
H44A H 0.4649 0.3313 0.4199 0.047 Uiso 1 1 calc R
H44B H 0.5890 0.3044 0.4404 0.047 Uiso 1 1 calc R
H44C H 0.5191 0.3126 0.3409 0.047 Uiso 1 1 calc R
C45 C 0.3361(4) 0.4401(3) 0.2821(2) 0.0335(8) Uani 1 1 d .
H45A H 0.2684 0.4633 0.2577 0.050 Uiso 1 1 calc R
H45B H 0.2979 0.3759 0.2777 0.050 Uiso 1 1 calc R
H45C H 0.3850 0.4394 0.2439 0.050 Uiso 1 1 calc R
C46 C 0.9397(10) 0.8281(7) 0.3608(6) 0.148(4) Uani 1 1 d .
H46A H 0.8603 0.8394 0.3377 0.222 Uiso 1 1 calc R
H46B H 0.9446 0.7841 0.3069 0.222 Uiso 1 1 calc R
H46C H 1.0128 0.8881 0.3899 0.222 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'
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
O3 V1 O5 88.20(9) . .
O3 V1 O1 105.47(9) . .
O5 V1 O1 85.57(8) . .
O3 V1 O2 101.91(9) . .
O5 V1 O2 163.95(8) . .
O1 V1 O2 79.77(8) . .
O3 V1 O4 80.45(8) . .
O5 V1 O4 109.10(9) . .
O1 V1 O4 164.56(9) . .
O2 V1 O4 85.08(8) . .
O3 V1 O6 158.83(9) . .
O5 V1 O6 81.63(8) . .
O1 V1 O6 92.27(9) . .
O2 V1 O6 92.40(9) . .
O4 V1 O6 85.39(8) . .
O3 V1 Na1 120.65(7) . .
O5 V1 Na1 91.44(7) . .
O1 V1 Na1 133.68(7) . .
O2 V1 Na1 93.96(7) . .
O4 V1 Na1 44.19(6) . .
O6 V1 Na1 41.79(6) . .
O3 V1 Na1 91.41(6) . 2_766
O5 V1 Na1 154.18(7) . 2_766
O1 V1 Na1 119.25(6) . 2_766
O2 V1 Na1 39.49(6) . 2_766
O4 V1 Na1 45.61(6) . 2_766
O6 V1 Na1 89.81(6) . 2_766
Na1 V1 Na1 66.70(3) . 2_766
O7 Na1 O2 102.99(11) . 2_766
O7 Na1 O6 96.28(11) . .
O2 Na1 O6 155.63(9) 2_766 .
O7 Na1 O8 90.88(13) . .
O2 Na1 O8 84.08(8) 2_766 .
O6 Na1 O8 110.65(9) . .
O7 Na1 O4 90.44(12) . .
O2 Na1 O4 97.60(8) 2_766 .
O6 Na1 O4 67.17(7) . .
O8 Na1 O4 177.57(9) . .
O7 Na1 O4 164.63(11) . 2_766
O2 Na1 O4 66.48(7) 2_766 2_766
O6 Na1 O4 91.48(8) . 2_766
O8 Na1 O4 98.79(8) . 2_766
O4 Na1 O4 80.35(8) . 2_766
O7 Na1 V1 90.04(11) . .
O2 Na1 V1 130.56(7) 2_766 .
O6 Na1 V1 33.62(5) . .
O8 Na1 V1 143.99(7) . .
O4 Na1 V1 33.97(5) . .
O4 Na1 V1 89.11(6) 2_766 .
O7 Na1 V1 134.87(9) . 2_766
O2 Na1 V1 32.59(5) 2_766 2_766
O6 Na1 V1 124.87(6) . 2_766
O8 Na1 V1 90.82(7) . 2_766
O4 Na1 V1 89.69(6) . 2_766
O4 Na1 V1 33.91(5) 2_766 2_766
V1 Na1 V1 113.30(3) . 2_766
O7 Na1 Na1 130.11(12) . 2_766
O2 Na1 Na1 79.68(6) 2_766 2_766
O6 Na1 Na1 76.50(6) . 2_766
O8 Na1 Na1 138.28(8) . 2_766
O4 Na1 Na1 40.81(5) . 2_766
O4 Na1 Na1 39.54(5) 2_766 2_766
V1 Na1 Na1 56.92(3) . 2_766
V1 Na1 Na1 56.38(3) 2_766 2_766
C1 O1 V1 118.13(17) . .
C6 O2 V1 115.02(17) . .
C6 O2 Na1 136.09(17) . 2_766
V1 O2 Na1 107.93(9) . 2_766
C15 O3 V1 116.96(18) . .
C20 O4 V1 113.67(17) . .
C20 O4 Na1 130.93(18) . .
V1 O4 Na1 101.84(8) . .
C20 O4 Na1 105.62(16) . 2_766
V1 O4 Na1 100.48(9) . 2_766
Na1 O4 Na1 99.65(8) . 2_766
C29 O5 V1 111.96(17) . .
C34 O6 V1 108.16(17) . .
C34 O6 Na1 119.79(17) . .
V1 O6 Na1 104.59(9) . .
C43 O7 Na1 134.1(3) . .
C44 O8 Na1 125.9(2) . .
O1 C1 C6 112.7(2) . .
O1 C1 C2 125.6(2) . .
C6 C1 C2 121.7(3) . .
C3 C2 C1 115.8(2) . .
C3 C2 C7 123.6(3) . .
C1 C2 C7 120.6(2) . .
C2 C3 C4 123.8(3) . .
C5 C4 C3 118.8(3) . .
C5 C4 C11 122.5(3) . .
C3 C4 C11 118.7(3) . .
C4 C5 C6 119.0(3) . .
O2 C6 C5 125.5(2) . .
O2 C6 C1 113.5(2) . .
C5 C6 C1 121.0(3) . .
C2 C7 C10 112.0(2) . .
C2 C7 C9 109.7(2) . .
C10 C7 C9 108.4(3) . .
C2 C7 C8 109.3(2) . .
C10 C7 C8 107.3(2) . .
C9 C7 C8 110.0(2) . .
C14 C11 C12 108.9(3) . .
C14 C11 C4 109.6(3) . .
C12 C11 C4 111.7(3) . .
C14 C11 C13 109.2(3) . .
C12 C11 C13 107.8(3) . .
C4 C11 C13 109.6(2) . .
O3 C15 C20 112.9(2) . .
O3 C15 C16 126.0(3) . .
C20 C15 C16 121.1(3) . .
C17 C16 C15 115.6(3) . .
C17 C16 C21 123.4(3) . .
C15 C16 C21 121.0(2) . .
C16 C17 C18 124.4(3) . .
C19 C18 C17 118.6(2) . .
C19 C18 C25 122.4(2) . .
C17 C18 C25 119.0(2) . .
C20 C19 C18 118.7(3) . .
O4 C20 C19 124.6(3) . .
O4 C20 C15 113.8(2) . .
C19 C20 C15 121.5(3) . .
C16 C21 C24 112.1(2) . .
C16 C21 C22 109.9(2) . .
C24 C21 C22 107.8(3) . .
C16 C21 C23 109.1(3) . .
C24 C21 C23 108.3(3) . .
C22 C21 C23 109.7(3) . .
C26 C25 C27 109.4(2) . .
C26 C25 C28 108.6(3) . .
C27 C25 C28 108.3(2) . .
C26 C25 C18 109.5(2) . .
C27 C25 C18 109.2(2) . .
C28 C25 C18 111.9(2) . .
O5 C29 C30 125.2(3) . .
O5 C29 C34 113.3(2) . .
C30 C29 C34 121.4(3) . .
C31 C30 C29 116.0(3) . .
C31 C30 C35 123.5(3) . .
C29 C30 C35 120.3(3) . .
C30 C31 C32 123.5(3) . .
C33 C32 C31 118.8(3) . .
C33 C32 C39 118.8(3) . .
C31 C32 C39 122.4(3) . .
C34 C33 C32 119.3(3) . .
O6 C34 C33 124.5(2) . .
O6 C34 C29 114.7(2) . .
C33 C34 C29 120.8(3) . .
C37 C35 C30 110.7(2) . .
C37 C35 C36 108.0(3) . .
C30 C35 C36 111.7(3) . .
C37 C35 C38 109.3(3) . .
C30 C35 C38 108.8(2) . .
C36 C35 C38 108.2(3) . .
C40 C39 C41 108.2(3) . .
C40 C39 C42 109.7(3) . .
C41 C39 C42 107.8(2) . .
C40 C39 C32 109.6(2) . .
C41 C39 C32 112.8(2) . .
C42 C39 C32 108.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O3 1.870(2) .
V1 O5 1.873(2) .
V1 O1 1.875(2) .
V1 O2 1.957(2) .
V1 O4 1.962(2) .
V1 O6 1.966(2) .
V1 Na1 3.4367(13) .
V1 Na1 3.4582(12) 2_766
Na1 O7 2.310(3) .
Na1 O2 2.311(2) 2_766
Na1 O6 2.366(2) .
Na1 O8 2.414(3) .
Na1 O4 2.448(2) .
Na1 O4 2.513(2) 2_766
Na1 V1 3.4582(12) 2_766
Na1 Na1 3.791(2) 2_766
O1 C1 1.346(3) .
O2 C6 1.340(3) .
O2 Na1 2.311(2) 2_766
O3 C15 1.344(3) .
O4 C20 1.344(3) .
O4 Na1 2.513(2) 2_766
O5 C29 1.345(3) .
O6 C34 1.349(3) .
O7 C43 1.341(5) .
O8 C44 1.436(4) .
O9 C45 1.428(4) .
O10 C46 1.418(7) .
C1 C6 1.404(4) .
C1 C2 1.405(4) .
C2 C3 1.395(4) .
C2 C7 1.534(4) .
C3 C4 1.417(4) .
C4 C5 1.389(4) .
C4 C11 1.540(4) .
C5 C6 1.399(4) .
C7 C10 1.535(4) .
C7 C9 1.539(4) .
C7 C8 1.546(4) .
C11 C14 1.528(5) .
C11 C12 1.533(4) .
C11 C13 1.543(5) .
C15 C20 1.407(4) .
C15 C16 1.413(4) .
C16 C17 1.391(4) .
C16 C21 1.532(4) .
C17 C18 1.413(4) .
C18 C19 1.395(4) .
C18 C25 1.539(4) .
C19 C20 1.394(4) .
C21 C24 1.533(4) .
C21 C22 1.537(5) .
C21 C23 1.541(4) .
C25 C26 1.534(4) .
C25 C27 1.535(4) .
C25 C28 1.535(4) .
C29 C30 1.408(4) .
C29 C34 1.414(4) .
C30 C31 1.397(4) .
C30 C35 1.534(4) .
C31 C32 1.409(4) .
C32 C33 1.401(4) .
C32 C39 1.545(4) .
C33 C34 1.383(4) .
C35 C37 1.532(5) .
C35 C36 1.535(4) .
C35 C38 1.536(4) .
C39 C40 1.532(5) .
C39 C41 1.533(4) .
C39 C42 1.540(4) .
