# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


data_120328c
#TrackingRef 'web_deposit_cif_file_0_ShizhenDu_1333622945.120328c.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H35 N4 O7 V'
_chemical_formula_weight         554.51

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3634(11)
_cell_length_b                   10.9412(12)
_cell_length_c                   13.0588(13)
_cell_angle_alpha                105.577(2)
_cell_angle_beta                 96.2230(10)
_cell_angle_gamma                105.729(2)
_cell_volume                     1346.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2368
_cell_measurement_theta_min      2.391
_cell_measurement_theta_max      26.749

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8341
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6765
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4665
_reflns_number_gt                3293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+1.0762P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4665
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1707
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.27437(6) 0.17212(6) 0.54078(5) 0.0399(2) Uani 1 1 d . . .
N1 N -0.0610(4) 0.2072(4) 0.2643(3) 0.0585(9) Uani 1 1 d . . .
N2 N 0.1584(3) 0.1631(3) 0.3933(2) 0.0393(7) Uani 1 1 d . . .
H2 H 0.1970 0.1246 0.3393 0.047 Uiso 1 1 calc R . .
N3 N 0.7025(3) -0.0086(3) 0.7886(2) 0.0453(8) Uani 1 1 d . . .
N4 N 0.5912(3) 0.1608(3) 0.6982(3) 0.0505(8) Uani 1 1 d . . .
H4A H 0.5498 0.1974 0.7498 0.061 Uiso 1 1 calc R . .
H4B H 0.5797 0.1937 0.6428 0.061 Uiso 1 1 calc R . .
O1 O 0.3377(2) 0.2113(3) 0.69790(19) 0.0454(6) Uani 1 1 d . . .
O2 O 0.1456(2) 0.2613(3) 0.60019(18) 0.0443(6) Uani 1 1 d . . .
O3 O 0.4983(3) 0.2468(3) 0.8907(2) 0.0577(8) Uani 1 1 d . . .
O4 O 0.1704(3) 0.4869(3) 1.1028(2) 0.0600(8) Uani 1 1 d . . .
O5 O 0.2459(3) 0.0124(3) 0.5043(2) 0.0505(7) Uani 1 1 d . . .
O6 O 0.4192(3) 0.2445(3) 0.5117(2) 0.0589(8) Uani 1 1 d . . .
O7 O 0.6956(5) 0.3421(6) 0.5621(4) 0.1216(16) Uani 1 1 d . . .
H7 H 0.6208 0.3352 0.5289 0.182 Uiso 1 1 calc R . .
C1 C 0.2723(3) 0.2758(3) 0.7626(3) 0.0356(8) Uani 1 1 d . . .
C2 C 0.1620(3) 0.3028(3) 0.7070(3) 0.0374(8) Uani 1 1 d . . .
C3 C 0.0838(3) 0.3691(4) 0.7634(3) 0.0421(9) Uani 1 1 d . . .
H3 H 0.0130 0.3875 0.7266 0.050 Uiso 1 1 calc R . .
C4 C 0.1116(3) 0.4086(4) 0.8764(3) 0.0409(8) Uani 1 1 d . . .
H4 H 0.0568 0.4511 0.9143 0.049 Uiso 1 1 calc R . .
C5 C 0.2187(3) 0.3862(3) 0.9335(3) 0.0372(8) Uani 1 1 d . . .
C6 C 0.3029(3) 0.3189(3) 0.8762(3) 0.0346(8) Uani 1 1 d . . .
C7 C 0.4210(4) 0.3022(4) 0.9354(3) 0.0383(8) Uani 1 1 d . . .
C8 C 0.4513(3) 0.3562(3) 1.0558(3) 0.0368(8) Uani 1 1 d . . .
C9 C 0.5654(4) 0.3443(4) 1.1139(3) 0.0436(9) Uani 1 1 d . . .
H9 H 0.6217 0.3026 1.0772 0.052 Uiso 1 1 calc R . .
C10 C 0.5954(4) 0.3936(4) 1.2251(3) 0.0483(9) Uani 1 1 d . . .
H10 H 0.6722 0.3858 1.2634 0.058 Uiso 1 1 calc R . .
C11 C 0.5119(4) 0.4548(4) 1.2800(3) 0.0511(10) Uani 1 1 d . . .
H11 H 0.5321 0.4870 1.3553 0.061 Uiso 1 1 calc R . .
C12 C 0.3996(4) 0.4688(4) 1.2247(3) 0.0454(9) Uani 1 1 d . . .
H12 H 0.3447 0.5113 1.2625 0.054 Uiso 1 1 calc R . .
C13 C 0.3675(4) 0.4196(3) 1.1120(3) 0.0379(8) Uani 1 1 d . . .
C14 C 0.2449(4) 0.4347(4) 1.0521(3) 0.0396(8) Uani 1 1 d . . .
C15 C -0.0671(4) 0.0733(4) 0.2666(3) 0.0588(11) Uani 1 1 d . . .
H15A H -0.0308 0.0304 0.2064 0.071 Uiso 1 1 calc R . .
H15B H -0.1617 0.0205 0.2580 0.071 Uiso 1 1 calc R . .
C16 C 0.0131(4) 0.0771(4) 0.3711(3) 0.0470(9) Uani 1 1 d . . .
H16A H -0.0298 0.1105 0.4303 0.056 Uiso 1 1 calc R . .
H16B H 0.0108 -0.0131 0.3681 0.056 Uiso 1 1 calc R . .
C17 C 0.1635(4) 0.2959(4) 0.3834(3) 0.0507(10) Uani 1 1 d . . .
H17A H 0.2579 0.3472 0.3894 0.061 Uiso 1 1 calc R . .
H17B H 0.1293 0.3430 0.4430 0.061 Uiso 1 1 calc R . .
C18 C 0.0814(4) 0.2879(4) 0.2783(3) 0.0559(11) Uani 1 1 d . . .
H18A H 0.0851 0.3772 0.2775 0.067 Uiso 1 1 calc R . .
H18B H 0.1205 0.2487 0.2185 0.067 Uiso 1 1 calc R . .
C19 C -0.1398(6) 0.2021(6) 0.1628(4) 0.0932(18) Uani 1 1 d . . .
H19A H -0.1063 0.1566 0.1030 0.140 Uiso 1 1 calc R . .
H19B H -0.1305 0.2913 0.1615 0.140 Uiso 1 1 calc R . .
H19C H -0.2343 0.1549 0.1571 0.140 Uiso 1 1 calc R . .
C20 C 0.5547(4) -0.0437(4) 0.7484(3) 0.0526(10) Uani 1 1 d . . .
H20A H 0.5118 -0.0102 0.8076 0.063 Uiso 1 1 calc R . .
H20B H 0.5149 -0.1401 0.7213 0.063 Uiso 1 1 calc R . .
C21 C 0.5273(4) 0.0143(4) 0.6597(3) 0.0524(10) Uani 1 1 d . . .
H21A H 0.5638 -0.0244 0.5980 0.063 Uiso 1 1 calc R . .
H21B H 0.4294 -0.0073 0.6364 0.063 Uiso 1 1 calc R . .
C22 C 0.7390(4) 0.1981(4) 0.7427(3) 0.0537(10) Uani 1 1 d . . .
H22A H 0.7769 0.2945 0.7726 0.064 Uiso 1 1 calc R . .
H22B H 0.7857 0.1683 0.6850 0.064 Uiso 1 1 calc R . .
C23 C 0.7615(4) 0.1361(4) 0.8290(3) 0.0523(10) Uani 1 1 d . . .
H23A H 0.8588 0.1596 0.8558 0.063 Uiso 1 1 calc R . .
H23B H 0.7206 0.1713 0.8890 0.063 Uiso 1 1 calc R . .
C24 C 0.7236(5) -0.0654(5) 0.8763(4) 0.0690(13) Uani 1 1 d . . .
H24A H 0.8196 -0.0393 0.9054 0.103 Uiso 1 1 calc R . .
H24B H 0.6878 -0.1611 0.8484 0.103 Uiso 1 1 calc R . .
H24C H 0.6773 -0.0332 0.9324 0.103 Uiso 1 1 calc R . .
C25 C 0.7847(6) 0.3240(6) 0.4884(5) 0.0902(17) Uani 1 1 d . . .
H25A H 0.8435 0.4096 0.4905 0.135 Uiso 1 1 calc R . .
H25B H 0.7320 0.2776 0.4165 0.135 Uiso 1 1 calc R . .
H25C H 0.8391 0.2725 0.5084 0.135 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0379(4) 0.0490(4) 0.0343(4) 0.0085(3) 0.0107(3) 0.0193(3)
N1 0.056(2) 0.073(2) 0.055(2) 0.0228(18) 0.0070(17) 0.0325(19)
N2 0.0413(17) 0.0431(17) 0.0341(15) 0.0103(13) 0.0125(13) 0.0139(14)
N3 0.0483(19) 0.0464(19) 0.0456(18) 0.0152(15) 0.0101(14) 0.0208(15)
N4 0.064(2) 0.057(2) 0.0460(18) 0.0205(16) 0.0245(16) 0.0346(18)
O1 0.0455(14) 0.0617(17) 0.0367(13) 0.0087(12) 0.0121(11) 0.0341(13)
O2 0.0432(14) 0.0596(17) 0.0318(13) 0.0062(11) 0.0070(11) 0.0267(12)
O3 0.0631(18) 0.090(2) 0.0387(15) 0.0162(14) 0.0167(13) 0.0545(17)
O4 0.0648(19) 0.082(2) 0.0449(15) 0.0110(14) 0.0232(14) 0.0453(17)
O5 0.0624(17) 0.0488(16) 0.0440(15) 0.0112(12) 0.0136(13) 0.0254(14)
O6 0.0390(15) 0.071(2) 0.0558(17) 0.0075(14) 0.0155(13) 0.0100(14)
O7 0.095(3) 0.167(5) 0.100(3) 0.032(3) 0.023(3) 0.046(3)
C1 0.0335(18) 0.0387(19) 0.0368(18) 0.0093(15) 0.0117(14) 0.0150(15)
C2 0.0326(18) 0.042(2) 0.0370(19) 0.0104(16) 0.0073(15) 0.0121(16)
C3 0.0312(18) 0.053(2) 0.045(2) 0.0135(17) 0.0078(15) 0.0188(17)
C4 0.0336(19) 0.047(2) 0.045(2) 0.0100(17) 0.0166(16) 0.0191(17)
C5 0.0359(19) 0.039(2) 0.0390(19) 0.0103(16) 0.0151(15) 0.0135(16)
C6 0.0356(18) 0.0371(19) 0.0342(18) 0.0104(15) 0.0126(14) 0.0147(15)
C7 0.043(2) 0.044(2) 0.0347(18) 0.0126(16) 0.0140(15) 0.0211(17)
C8 0.0394(19) 0.039(2) 0.0362(18) 0.0152(15) 0.0123(15) 0.0128(16)
C9 0.045(2) 0.050(2) 0.042(2) 0.0165(17) 0.0128(17) 0.0200(18)
C10 0.049(2) 0.053(2) 0.041(2) 0.0179(18) 0.0021(18) 0.0132(19)
C11 0.061(3) 0.052(2) 0.034(2) 0.0104(18) 0.0094(18) 0.010(2)
C12 0.051(2) 0.044(2) 0.041(2) 0.0104(17) 0.0187(17) 0.0146(18)
C13 0.042(2) 0.0352(19) 0.0369(19) 0.0108(15) 0.0135(15) 0.0114(16)
C14 0.040(2) 0.042(2) 0.040(2) 0.0106(16) 0.0173(16) 0.0172(17)
C15 0.044(2) 0.064(3) 0.057(3) 0.012(2) 0.0000(19) 0.010(2)
C16 0.043(2) 0.046(2) 0.050(2) 0.0162(18) 0.0092(17) 0.0083(18)
C17 0.053(2) 0.049(2) 0.053(2) 0.0223(19) 0.0131(19) 0.0129(19)
C18 0.066(3) 0.059(3) 0.054(2) 0.028(2) 0.017(2) 0.027(2)
C19 0.087(4) 0.130(5) 0.076(4) 0.044(3) -0.005(3) 0.052(4)
C20 0.049(2) 0.048(2) 0.062(3) 0.014(2) 0.0163(19) 0.0177(19)
C21 0.051(2) 0.050(2) 0.049(2) 0.0011(19) 0.0027(18) 0.0233(19)
C22 0.049(2) 0.050(2) 0.065(3) 0.016(2) 0.022(2) 0.0185(19)
C23 0.045(2) 0.054(3) 0.051(2) 0.0076(19) 0.0077(18) 0.0143(19)
C24 0.080(3) 0.080(3) 0.062(3) 0.032(3) 0.020(2) 0.036(3)
C25 0.077(4) 0.102(4) 0.093(4) 0.020(3) 0.035(3) 0.033(3)

_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 O5 1.616(3) . ?
V1 O6 1.632(3) . ?
V1 O2 1.964(2) . ?
V1 O1 1.977(2) . ?
V1 N2 2.120(3) . ?
N1 C15 1.458(5) . ?
N1 C19 1.458(5) . ?
N1 C18 1.462(5) . ?
N2 C17 1.480(5) . ?
N2 C16 1.492(5) . ?
N2 H2 0.9100 . ?
N3 C23 1.455(5) . ?
N3 C24 1.465(5) . ?
N3 C20 1.472(5) . ?
N4 C21 1.477(5) . ?
N4 C22 1.480(5) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
O1 C1 1.317(4) . ?
O2 C2 1.322(4) . ?
O3 C7 1.234(4) . ?
O4 C14 1.228(4) . ?
O7 C25 1.416(6) . ?
O7 H7 0.8200 . ?
C1 C6 1.403(5) . ?
C1 C2 1.427(5) . ?
C2 C3 1.374(5) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.434(5) . ?
C5 C14 1.465(5) . ?
C6 C7 1.456(5) . ?
C7 C8 1.487(5) . ?
C8 C9 1.390(5) . ?
C8 C13 1.403(5) . ?
C9 C10 1.374(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.490(5) . ?
C15 C16 1.503(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.503(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.499(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.491(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O5 V1 O6 109.58(14) . . ?
O5 V1 O2 124.32(13) . . ?
O6 V1 O2 125.93(13) . . ?
O5 V1 O1 98.26(12) . . ?
O6 V1 O1 98.36(13) . . ?
O2 V1 O1 79.15(9) . . ?
O5 V1 N2 92.87(12) . . ?
O6 V1 N2 93.14(13) . . ?
O2 V1 N2 81.12(10) . . ?
O1 V1 N2 160.27(11) . . ?
C15 N1 C19 110.9(4) . . ?
C15 N1 C18 109.7(3) . . ?
C19 N1 C18 110.1(4) . . ?
C17 N2 C16 109.6(3) . . ?
C17 N2 V1 113.6(2) . . ?
C16 N2 V1 113.6(2) . . ?
C17 N2 H2 106.5 . . ?
C16 N2 H2 106.5 . . ?
V1 N2 H2 106.5 . . ?
C23 N3 C24 109.9(3) . . ?
C23 N3 C20 109.1(3) . . ?
C24 N3 C20 109.0(3) . . ?
C21 N4 C22 111.2(3) . . ?
C21 N4 H4A 109.4 . . ?
C22 N4 H4A 109.4 . . ?
C21 N4 H4B 109.4 . . ?
C22 N4 H4B 109.4 . . ?
H4A N4 H4B 108.0 . . ?
C1 O1 V1 116.2(2) . . ?
C2 O2 V1 116.2(2) . . ?
C25 O7 H7 109.5 . . ?
O1 C1 C6 126.1(3) . . ?
O1 C1 C2 114.0(3) . . ?
C6 C1 C2 119.9(3) . . ?
O2 C2 C3 124.7(3) . . ?
O2 C2 C1 114.4(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C14 118.7(3) . . ?
C6 C5 C14 121.4(3) . . ?
C1 C6 C5 118.3(3) . . ?
C1 C6 C7 121.3(3) . . ?
C5 C6 C7 120.4(3) . . ?
O3 C7 C6 123.4(3) . . ?
O3 C7 C8 118.3(3) . . ?
C6 C7 C8 118.4(3) . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 C7 119.4(3) . . ?
C13 C8 C7 121.4(3) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 C14 120.0(3) . . ?
C8 C13 C14 120.5(3) . . ?
O4 C14 C5 122.5(3) . . ?
O4 C14 C13 119.6(3) . . ?
C5 C14 C13 117.8(3) . . ?
N1 C15 C16 111.5(3) . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 C15 112.6(3) . . ?
N2 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 C18 113.0(3) . . ?
N2 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N1 C18 C17 110.8(3) . . ?
N1 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 111.2(3) . . ?
N3 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N3 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C20 110.3(3) . . ?
N4 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
N4 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N4 C22 C23 110.5(3) . . ?
N4 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N3 C23 C22 111.5(3) . . ?
N3 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
N3 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O5 V1 N2 C17 -174.9(2) . . . . ?
O6 V1 N2 C17 -65.1(3) . . . . ?
O2 V1 N2 C17 60.7(2) . . . . ?
O1 V1 N2 C17 60.6(4) . . . . ?
O5 V1 N2 C16 58.8(3) . . . . ?
O6 V1 N2 C16 168.6(3) . . . . ?
O2 V1 N2 C16 -65.5(2) . . . . ?
O1 V1 N2 C16 -65.7(4) . . . . ?
O5 V1 O1 C1 -125.1(3) . . . . ?
O6 V1 O1 C1 123.5(3) . . . . ?
O2 V1 O1 C1 -1.6(2) . . . . ?
N2 V1 O1 C1 -1.5(5) . . . . ?
O5 V1 O2 C2 93.4(3) . . . . ?
O6 V1 O2 C2 -91.7(3) . . . . ?
O1 V1 O2 C2 0.8(2) . . . . ?
N2 V1 O2 C2 -179.2(3) . . . . ?
V1 O1 C1 C6 -177.2(3) . . . . ?
V1 O1 C1 C2 2.1(4) . . . . ?
V1 O2 C2 C3 178.8(3) . . . . ?
V1 O2 C2 C1 0.1(4) . . . . ?
O1 C1 C2 O2 -1.4(5) . . . . ?
C6 C1 C2 O2 178.0(3) . . . . ?
O1 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
O2 C2 C3 C4 -179.6(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C3 C4 C5 C14 177.8(3) . . . . ?
O1 C1 C6 C5 -179.1(3) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
O1 C1 C6 C7 4.1(6) . . . . ?
C2 C1 C6 C7 -175.2(3) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C14 C5 C6 C1 -179.6(3) . . . . ?
C4 C5 C6 C7 176.2(3) . . . . ?
C14 C5 C6 C7 -2.7(5) . . . . ?
C1 C6 C7 O3 -2.2(6) . . . . ?
C5 C6 C7 O3 -179.0(3) . . . . ?
C1 C6 C7 C8 177.0(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
O3 C7 C8 C9 0.7(5) . . . . ?
C6 C7 C8 C9 -178.5(3) . . . . ?
O3 C7 C8 C13 -179.6(3) . . . . ?
C6 C7 C8 C13 1.2(5) . . . . ?
C13 C8 C9 C10 0.2(5) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C8 -0.2(5) . . . . ?
C11 C12 C13 C14 179.8(3) . . . . ?
C9 C8 C13 C12 -0.3(5) . . . . ?
C7 C8 C13 C12 -180.0(3) . . . . ?
C9 C8 C13 C14 179.6(3) . . . . ?
C7 C8 C13 C14 0.0(5) . . . . ?
C4 C5 C14 O4 4.7(5) . . . . ?
C6 C5 C14 O4 -176.4(3) . . . . ?
C4 C5 C14 C13 -175.1(3) . . . . ?
C6 C5 C14 C13 3.8(5) . . . . ?
C12 C13 C14 O4 -2.3(5) . . . . ?
C8 C13 C14 O4 177.8(3) . . . . ?
C12 C13 C14 C5 177.5(3) . . . . ?
C8 C13 C14 C5 -2.4(5) . . . . ?
C19 N1 C15 C16 -179.7(4) . . . . ?
C18 N1 C15 C16 58.4(4) . . . . ?
C17 N2 C16 C15 51.2(4) . . . . ?
V1 N2 C16 C15 179.5(3) . . . . ?
N1 C15 C16 N2 -55.7(5) . . . . ?
C16 N2 C17 C18 -51.9(4) . . . . ?
V1 N2 C17 C18 179.7(3) . . . . ?
C15 N1 C18 C17 -58.5(4) . . . . ?
C19 N1 C18 C17 179.1(4) . . . . ?
N2 C17 C18 N1 56.7(5) . . . . ?
C23 N3 C20 C21 59.0(4) . . . . ?
C24 N3 C20 C21 179.0(3) . . . . ?
C22 N4 C21 C20 54.6(4) . . . . ?
N3 C20 C21 N4 -57.1(4) . . . . ?
C21 N4 C22 C23 -54.7(4) . . . . ?
C24 N3 C23 C22 -178.6(3) . . . . ?
C20 N3 C23 C22 -59.2(4) . . . . ?
N4 C22 C23 N3 57.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 875053'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


data_111111b
#TrackingRef 'web_deposit_cif_file_0_DuShizhen_1321254157.111111b.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H35 N4 Na O11 V'
_chemical_formula_weight         797.63

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0680(11)
_cell_length_b                   12.8419(14)
_cell_length_c                   29.029(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.212(2)
_cell_angle_gamma                90.00
_cell_volume                     3604.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2851
_cell_measurement_theta_min      2.558
_cell_measurement_theta_max      20.73

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17446
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_sigmaI/netI    0.1488
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6312
_reflns_number_gt                2799
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1440P)^2^+13.3039P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6312
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2031
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.3409
_refine_ls_wR_factor_gt          0.2414
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.81273(16) 0.59756(12) 0.66961(5) 0.0473(5) Uani 1 1 d . . .
Na1 Na 0.4569(4) 0.6477(3) 0.62984(12) 0.0546(9) Uani 1 1 d . . .
N1 N 0.0159(19) 0.7613(15) 0.5680(8) 0.148(5) Uani 1 1 d . . .
N2 N 0.0998(11) 0.3845(8) 0.6640(5) 0.095(3) Uani 1 1 d . . .
H2 H 0.0113 0.3774 0.6463 0.115 Uiso 1 1 d R . .
N3 N 0.2161(13) 0.2660(9) 0.7262(4) 0.093(3) Uani 1 1 d . . .
H3 H 0.1753 0.2086 0.7336 0.112 Uiso 1 1 d R . .
N4 N 0.301(9) 0.034(8) 0.569(3) 0.36(4) Uani 1 1 d . . .
O1 O 0.6743(6) 0.6348(4) 0.61014(19) 0.0448(14) Uani 1 1 d . . .
O2 O 0.8967(6) 0.5329(5) 0.62426(19) 0.0515(15) Uani 1 1 d . . .
O3 O 0.4402(7) 0.7056(5) 0.5474(2) 0.0608(17) Uani 1 1 d . . .
O4 O 0.5881(7) 0.5206(5) 0.4044(2) 0.0597(17) Uani 1 1 d . . .
O5 O 0.6538(6) 0.5876(5) 0.6951(2) 0.0497(15) Uani 1 1 d . . .
O6 O 0.8694(6) 0.4763(5) 0.7108(2) 0.0506(15) Uani 1 1 d . . .
O7 O 0.3950(7) 0.6071(5) 0.7053(3) 0.0679(19) Uani 1 1 d . . .
O8 O 0.5124(8) 0.3170(5) 0.8425(3) 0.071(2) Uani 1 1 d . . .
O9 O 0.9014(7) 0.6966(5) 0.6938(2) 0.0607(17) Uani 1 1 d . . .
O10 O 0.2017(14) 0.6590(11) 0.6032(5) 0.150(5) Uani 1 1 d . . .
O11 O 0.121(5) 0.064(4) 0.5952(18) 0.35(2) Uani 1 1 d . . .
C1 C 0.7005(8) 0.5989(6) 0.5710(3) 0.0393(18) Uani 1 1 d . . .
C2 C 0.8239(9) 0.5411(7) 0.5785(3) 0.045(2) Uani 1 1 d . . .
C3 C 0.8622(9) 0.4996(7) 0.5405(3) 0.049(2) Uani 1 1 d . . .
H3A H 0.9461 0.4648 0.5455 0.059 Uiso 1 1 calc R . .
C4 C 0.7739(9) 0.5103(7) 0.4948(3) 0.051(2) Uani 1 1 d . . .
H4 H 0.7974 0.4794 0.4691 0.061 Uiso 1 1 calc R . .
C5 C 0.6531(9) 0.5650(7) 0.4862(3) 0.045(2) Uani 1 1 d . . .
C6 C 0.6137(9) 0.6127(6) 0.5245(3) 0.0412(19) Uani 1 1 d . . .
C7 C 0.4853(9) 0.6701(7) 0.5152(3) 0.047(2) Uani 1 1 d . . .
C8 C 0.4069(10) 0.6886(7) 0.4639(3) 0.052(2) Uani 1 1 d . . .
C9 C 0.4442(10) 0.6401(7) 0.4276(3) 0.052(2) Uani 1 1 d . . .
C10 C 0.5630(9) 0.5696(7) 0.4366(3) 0.049(2) Uani 1 1 d . . .
C11 C 0.2937(10) 0.7535(8) 0.4537(4) 0.065(3) Uani 1 1 d . . .
H11 H 0.2676 0.7851 0.4787 0.078 Uiso 1 1 calc R . .
C12 C 0.2177(12) 0.7725(9) 0.4065(4) 0.077(3) Uani 1 1 d . . .
H12 H 0.1433 0.8184 0.3995 0.092 Uiso 1 1 calc R . .
C13 C 0.2557(12) 0.7217(9) 0.3708(4) 0.074(3) Uani 1 1 d . . .
H13 H 0.2032 0.7310 0.3392 0.088 Uiso 1 1 calc R . .
C14 C 0.3671(11) 0.6583(8) 0.3801(4) 0.064(3) Uani 1 1 d . . .
H14 H 0.3926 0.6269 0.3550 0.077 Uiso 1 1 calc R . .
C15 C 0.6608(9) 0.5133(6) 0.7276(3) 0.043(2) Uani 1 1 d . . .
C16 C 0.7860(9) 0.4529(6) 0.7369(3) 0.044(2) Uani 1 1 d . . .
C17 C 0.8086(10) 0.3734(7) 0.7706(3) 0.051(2) Uani 1 1 d . . .
H17 H 0.8890 0.3337 0.7773 0.061 Uiso 1 1 calc R . .
C18 C 0.7104(10) 0.3551(7) 0.7937(3) 0.055(2) Uani 1 1 d . . .
H18 H 0.7256 0.3013 0.8161 0.066 Uiso 1 1 calc R . .
C19 C 0.5900(9) 0.4115(7) 0.7861(3) 0.050(2) Uani 1 1 d . . .
C20 C 0.5625(9) 0.4913(6) 0.7509(3) 0.044(2) Uani 1 1 d . . .
C21 C 0.4306(9) 0.5465(7) 0.7395(3) 0.052(2) Uani 1 1 d . . .
C22 C 0.3382(10) 0.5274(7) 0.7695(3) 0.054(2) Uani 1 1 d . . .
C23 C 0.3670(10) 0.4518(7) 0.8055(3) 0.053(2) Uani 1 1 d . . .
C24 C 0.4931(10) 0.3870(7) 0.8131(3) 0.054(2) Uani 1 1 d . . .
C25 C 0.2161(10) 0.5850(8) 0.7624(4) 0.058(2) Uani 1 1 d . . .
H25 H 0.1959 0.6375 0.7394 0.070 Uiso 1 1 calc R . .
C26 C 0.1276(11) 0.5650(9) 0.7886(4) 0.066(3) Uani 1 1 d . . .
H26 H 0.0456 0.6027 0.7825 0.079 Uiso 1 1 calc R . .
C27 C 0.1543(11) 0.4921(9) 0.8234(4) 0.067(3) Uani 1 1 d . . .
H27 H 0.0922 0.4807 0.8414 0.081 Uiso 1 1 calc R . .
C28 C 0.2745(11) 0.4348(8) 0.8321(4) 0.061(3) Uani 1 1 d . . .
H28 H 0.2935 0.3844 0.8560 0.074 Uiso 1 1 calc R . .
C29 C 0.100(2) 0.7068(18) 0.6030(9) 0.141(7) Uani 1 1 d . . .
H29 H 0.0753 0.7054 0.6316 0.169 Uiso 1 1 calc R . .
C30 C 0.028(2) 0.7531(19) 0.5210(9) 0.179(9) Uani 1 1 d . . .
H30A H 0.1190 0.7287 0.5221 0.269 Uiso 1 1 calc R . .
H30B H 0.0131 0.8201 0.5058 0.269 Uiso 1 1 calc R . .
H30C H -0.0396 0.7048 0.5031 0.269 Uiso 1 1 calc R . .
C31 C -0.086(2) 0.8153(17) 0.5820(8) 0.170(8) Uani 1 1 d . . .
H31A H -0.1096 0.7778 0.6073 0.255 Uiso 1 1 calc R . .
H31B H -0.1668 0.8221 0.5552 0.255 Uiso 1 1 calc R . .
H31C H -0.0524 0.8832 0.5933 0.255 Uiso 1 1 calc R . .
C32 C 0.1816(15) 0.3542(12) 0.6331(5) 0.101(4) Uani 1 1 d . . .
H32A H 0.1990 0.4140 0.6152 0.121 Uiso 1 1 calc R . .
H32B H 0.1329 0.3021 0.6104 0.121 Uiso 1 1 calc R . .
C33 C 0.3161(15) 0.3106(13) 0.6635(6) 0.108(5) Uani 1 1 d . . .
H33A H 0.3651 0.2807 0.6423 0.130 Uiso 1 1 calc R . .
H33B H 0.3715 0.3680 0.6803 0.130 Uiso 1 1 calc R . .
C34 C 0.3083(16) 0.2301(12) 0.6996(6) 0.110(5) Uani 1 1 d . . .
H34A H 0.2745 0.1651 0.6836 0.132 Uiso 1 1 calc R . .
H34B H 0.3995 0.2181 0.7213 0.132 Uiso 1 1 calc R . .
C35 C 0.1088(13) 0.3382(11) 0.7076(5) 0.085(4) Uani 1 1 d . . .
H35 H 0.0453 0.3542 0.7244 0.102 Uiso 1 1 calc R . .
C36 C 0.200(10) -0.001(11) 0.585(4) 0.37(6) Uani 1 1 d . . .
H36 H 0.1877 -0.0724 0.5892 0.440 Uiso 1 1 calc R . .
C37 C 0.405(6) -0.035(4) 0.5572(19) 0.37(3) Uani 1 1 d . . .
H37A H 0.3903 -0.1051 0.5658 0.550 Uiso 1 1 calc R . .
H37B H 0.4961 -0.0126 0.5747 0.550 Uiso 1 1 calc R . .
H37C H 0.3952 -0.0309 0.5234 0.550 Uiso 1 1 calc R . .
C38 C 0.349(5) 0.143(5) 0.5752(18) 0.34(3) Uani 1 1 d . . .
H38A H 0.2881 0.1858 0.5513 0.517 Uiso 1 1 calc R . .
H38B H 0.4411 0.1474 0.5716 0.517 Uiso 1 1 calc R . .
H38C H 0.3497 0.1674 0.6065 0.517 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0552(9) 0.0498(9) 0.0353(8) 0.0019(7) 0.0100(6) 0.0001(7)
Na1 0.072(2) 0.050(2) 0.043(2) -0.0005(16) 0.0164(16) 0.0065(17)
N1 0.132(13) 0.159(15) 0.157(16) -0.029(13) 0.049(12) 0.015(11)
N2 0.075(7) 0.086(7) 0.114(9) -0.009(7) 0.008(6) 0.010(6)
N3 0.114(9) 0.083(7) 0.082(7) 0.002(6) 0.029(7) -0.028(7)
N4 0.40(12) 0.26(8) 0.37(7) -0.05(6) 0.05(7) 0.04(7)
O1 0.053(3) 0.049(3) 0.035(3) 0.002(3) 0.015(3) 0.005(3)
O2 0.060(4) 0.061(4) 0.031(3) 0.004(3) 0.009(3) 0.004(3)
O3 0.068(4) 0.064(4) 0.048(4) 0.001(3) 0.012(3) 0.013(3)
O4 0.078(4) 0.064(4) 0.037(3) -0.011(3) 0.017(3) -0.005(3)
O5 0.057(4) 0.050(3) 0.042(3) 0.008(3) 0.013(3) 0.006(3)
O6 0.053(4) 0.053(4) 0.046(3) 0.006(3) 0.013(3) 0.005(3)
O7 0.065(4) 0.070(4) 0.071(5) 0.023(4) 0.024(3) 0.019(4)
O8 0.094(5) 0.054(4) 0.070(5) 0.021(4) 0.030(4) -0.001(4)
O9 0.073(4) 0.057(4) 0.047(4) -0.006(3) 0.009(3) -0.012(3)
O10 0.117(9) 0.162(11) 0.162(11) -0.028(9) 0.025(8) 0.020(8)
O11 0.37(5) 0.28(4) 0.37(4) -0.03(4) 0.04(3) 0.03(3)
C1 0.049(5) 0.036(4) 0.035(4) 0.000(4) 0.014(4) -0.001(4)
C2 0.050(5) 0.045(5) 0.040(5) -0.001(4) 0.014(4) 0.002(4)
C3 0.053(5) 0.055(5) 0.042(5) 0.002(4) 0.018(4) 0.006(4)
C4 0.060(6) 0.056(5) 0.041(5) -0.005(4) 0.022(4) -0.006(5)
C5 0.056(5) 0.047(5) 0.035(5) -0.004(4) 0.013(4) -0.006(4)
C6 0.053(5) 0.039(5) 0.035(5) 0.003(4) 0.018(4) -0.002(4)
C7 0.054(5) 0.044(5) 0.040(5) 0.005(4) 0.011(4) 0.003(4)
C8 0.060(6) 0.048(5) 0.044(5) 0.006(4) 0.008(4) 0.000(5)
C9 0.063(6) 0.051(5) 0.038(5) 0.005(4) 0.006(4) -0.009(5)
C10 0.061(6) 0.048(5) 0.037(5) 0.002(4) 0.012(4) -0.010(4)
C11 0.071(7) 0.062(6) 0.055(6) 0.009(5) 0.007(5) 0.007(5)
C12 0.076(7) 0.076(8) 0.065(7) 0.017(6) -0.004(6) 0.008(6)
C13 0.082(8) 0.074(7) 0.049(6) 0.014(6) -0.007(6) 0.001(6)
C14 0.072(7) 0.063(6) 0.049(6) 0.001(5) 0.002(5) -0.005(5)
C15 0.055(5) 0.040(5) 0.032(4) 0.004(4) 0.008(4) 0.002(4)
C16 0.056(5) 0.044(5) 0.035(5) 0.002(4) 0.014(4) 0.000(4)
C17 0.059(6) 0.045(5) 0.049(5) 0.012(4) 0.013(4) 0.003(4)
C18 0.068(6) 0.045(5) 0.048(6) 0.016(4) 0.010(5) 0.004(5)
C19 0.061(6) 0.040(5) 0.049(5) 0.003(4) 0.015(4) -0.005(4)
C20 0.054(5) 0.040(5) 0.040(5) 0.001(4) 0.015(4) -0.002(4)
C21 0.059(6) 0.046(5) 0.050(6) 0.002(5) 0.014(5) 0.000(4)
C22 0.058(6) 0.051(5) 0.054(6) -0.003(5) 0.017(5) -0.009(5)
C23 0.060(6) 0.050(5) 0.051(6) -0.006(5) 0.019(5) -0.014(5)
C24 0.067(6) 0.046(5) 0.049(6) 0.003(5) 0.016(5) -0.006(5)
C25 0.055(6) 0.057(6) 0.062(6) -0.005(5) 0.015(5) -0.004(5)
C26 0.059(6) 0.071(7) 0.067(7) -0.009(6) 0.016(5) -0.010(5)
C27 0.063(7) 0.077(7) 0.064(7) -0.003(6) 0.021(5) -0.012(6)
C28 0.068(7) 0.055(6) 0.064(7) 0.004(5) 0.024(5) -0.011(5)
C29 0.108(14) 0.151(17) 0.161(19) -0.026(15) 0.033(14) 0.016(13)
C30 0.20(2) 0.18(2) 0.17(2) -0.028(18) 0.074(18) -0.022(17)
C31 0.166(18) 0.155(17) 0.21(2) -0.052(16) 0.092(17) 0.004(15)
C32 0.098(10) 0.112(11) 0.094(10) 0.016(9) 0.030(8) 0.004(9)
C33 0.102(11) 0.114(11) 0.116(12) -0.006(10) 0.044(9) 0.007(9)
C34 0.105(11) 0.095(10) 0.115(12) 0.008(9) 0.007(9) 0.020(9)
C35 0.079(8) 0.089(9) 0.094(10) -0.029(8) 0.034(7) -0.013(7)
C36 0.41(16) 0.27(12) 0.38(10) -0.04(8) 0.05(9) 0.04(10)
C37 0.41(7) 0.28(6) 0.36(6) -0.05(5) 0.03(5) 0.07(5)
C38 0.38(7) 0.28(5) 0.35(6) -0.02(5) 0.05(5) 0.01(5)

_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 O9 1.600(6) . ?
V1 O2 1.939(6) . ?
V1 O5 1.946(6) . ?
V1 O6 1.950(6) . ?
V1 O1 1.951(5) . ?
V1 Na1 3.503(4) . ?
Na1 O8 2.309(7) 2_656 ?
Na1 O4 2.370(7) 3_666 ?
Na1 O1 2.417(7) . ?
Na1 O5 2.454(6) . ?
Na1 O3 2.468(7) . ?
Na1 O10 2.472(14) . ?
Na1 O7 2.494(8) . ?
N1 C29 1.33(2) . ?
N1 C31 1.39(2) . ?
N1 C30 1.41(2) . ?
N2 C35 1.376(17) . ?
N2 C32 1.433(17) . ?
N2 H2 0.9000 . ?
N3 C35 1.411(17) . ?
N3 C34 1.438(17) . ?
N3 H3 0.9000 . ?
N4 C36 1.32(11) . ?
N4 C38 1.48(9) . ?
N4 C37 1.48(10) . ?
O1 C1 1.319(9) . ?
O2 C2 1.330(9) . ?
O3 C7 1.233(10) . ?
O4 C10 1.210(10) . ?
O4 Na1 2.370(7) 3_666 ?
O5 C15 1.330(9) . ?
O6 C16 1.312(10) . ?
O7 C21 1.233(10) . ?
O8 C24 1.217(10) . ?
O8 Na1 2.309(7) 2_646 ?
O10 C29 1.20(2) . ?
O11 C36 1.25(10) . ?
C1 C6 1.400(11) . ?
C1 C2 1.411(11) . ?
C2 C3 1.373(12) . ?
C3 C4 1.384(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(12) . ?
C5 C10 1.473(11) . ?
C6 C7 1.446(12) . ?
C7 C8 1.497(12) . ?
C8 C9 1.364(13) . ?
C8 C11 1.376(13) . ?
C9 C14 1.402(12) . ?
C9 C10 1.464(13) . ?
C11 C12 1.392(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(14) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.374(12) . ?
C15 C16 1.439(12) . ?
C16 C17 1.390(11) . ?
C17 C18 1.362(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.419(12) . ?
C19 C24 1.448(13) . ?
C20 C21 1.460(12) . ?
C21 C22 1.462(13) . ?
C22 C23 1.395(13) . ?
C22 C25 1.400(13) . ?
C23 C28 1.384(13) . ?
C23 C24 1.482(13) . ?
C25 C26 1.348(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.349(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(14) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.503(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.489(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
O9 V1 O2 110.0(3) . . ?
O9 V1 O5 107.6(3) . . ?
O2 V1 O5 142.3(3) . . ?
O9 V1 O6 109.5(3) . . ?
O2 V1 O6 88.1(3) . . ?
O5 V1 O6 81.1(2) . . ?
O9 V1 O1 111.5(3) . . ?
O2 V1 O1 81.0(2) . . ?
O5 V1 O1 83.9(2) . . ?
O6 V1 O1 138.9(3) . . ?
O9 V1 Na1 113.1(3) . . ?
O2 V1 Na1 117.05(18) . . ?
O5 V1 Na1 42.58(17) . . ?
O6 V1 Na1 116.5(2) . . ?
O1 V1 Na1 41.52(18) . . ?
O8 Na1 O4 175.2(3) 2_656 3_666 ?
O8 Na1 O1 96.0(3) 2_656 . ?
O4 Na1 O1 85.3(2) 3_666 . ?
O8 Na1 O5 91.5(3) 2_656 . ?
O4 Na1 O5 93.2(2) 3_666 . ?
O1 Na1 O5 64.6(2) . . ?
O8 Na1 O3 91.1(3) 2_656 . ?
O4 Na1 O3 85.1(2) 3_666 . ?
O1 Na1 O3 67.2(2) . . ?
O5 Na1 O3 131.7(3) . . ?
O8 Na1 O10 94.6(4) 2_656 . ?
O4 Na1 O10 82.1(4) 3_666 . ?
O1 Na1 O10 149.4(4) . . ?
O5 Na1 O10 143.7(4) . . ?
O3 Na1 O10 84.0(4) . . ?
O8 Na1 O7 86.2(3) 2_656 . ?
O4 Na1 O7 96.5(3) 3_666 . ?
O1 Na1 O7 131.2(2) . . ?
O5 Na1 O7 66.5(2) . . ?
O3 Na1 O7 161.7(3) . . ?
O10 Na1 O7 78.2(4) . . ?
O8 Na1 V1 91.9(2) 2_656 . ?
O4 Na1 V1 91.66(19) 3_666 . ?
O1 Na1 V1 32.35(13) . . ?
O5 Na1 V1 32.46(15) . . ?
O3 Na1 V1 99.28(19) . . ?
O10 Na1 V1 172.7(4) . . ?
O7 Na1 V1 98.95(18) . . ?
C29 N1 C31 114(2) . . ?
C29 N1 C30 120(2) . . ?
C31 N1 C30 126(2) . . ?
C35 N2 C32 123.8(11) . . ?
C35 N2 H2 106.4 . . ?
C32 N2 H2 105.3 . . ?
C35 N3 C34 123.0(11) . . ?
C35 N3 H3 106.2 . . ?
C34 N3 H3 105.8 . . ?
C36 N4 C38 123(10) . . ?
C36 N4 C37 123(10) . . ?
C38 N4 C37 111(7) . . ?
C1 O1 V1 114.2(5) . . ?
C1 O1 Na1 129.8(5) . . ?
V1 O1 Na1 106.1(2) . . ?
C2 O2 V1 114.9(5) . . ?
C7 O3 Na1 133.0(6) . . ?
C10 O4 Na1 137.9(6) . 3_666 ?
C15 O5 V1 115.5(5) . . ?
C15 O5 Na1 130.1(5) . . ?
V1 O5 Na1 105.0(2) . . ?
C16 O6 V1 114.3(5) . . ?
C21 O7 Na1 138.7(6) . . ?
C24 O8 Na1 156.7(7) . 2_646 ?
C29 O10 Na1 148.1(13) . . ?
O1 C1 C6 124.4(7) . . ?
O1 C1 C2 115.5(7) . . ?
C6 C1 C2 120.1(7) . . ?
O2 C2 C3 124.8(8) . . ?
O2 C2 C1 114.3(7) . . ?
C3 C2 C1 120.9(8) . . ?
C2 C3 C4 118.9(8) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 121.8(8) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 120.6(8) . . ?
C4 C5 C10 118.2(8) . . ?
C6 C5 C10 121.2(8) . . ?
C1 C6 C5 117.7(8) . . ?
C1 C6 C7 121.9(7) . . ?
C5 C6 C7 120.3(7) . . ?
O3 C7 C6 123.1(8) . . ?
O3 C7 C8 119.4(8) . . ?
C6 C7 C8 117.5(8) . . ?
C9 C8 C11 120.0(9) . . ?
C9 C8 C7 120.9(8) . . ?
C11 C8 C7 119.1(9) . . ?
C8 C9 C14 119.2(9) . . ?
C8 C9 C10 122.2(8) . . ?
C14 C9 C10 118.6(9) . . ?
O4 C10 C9 121.4(8) . . ?
O4 C10 C5 121.9(9) . . ?
C9 C10 C5 116.7(8) . . ?
C8 C11 C12 120.9(11) . . ?
C8 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.0(11) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C12 122.0(10) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 119.8(10) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
O5 C15 C20 126.4(8) . . ?
O5 C15 C16 112.9(8) . . ?
C20 C15 C16 120.7(7) . . ?
O6 C16 C17 124.7(8) . . ?
O6 C16 C15 115.9(7) . . ?
C17 C16 C15 119.3(8) . . ?
C18 C17 C16 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 123.9(8) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 118.9(9) . . ?
C18 C19 C24 119.6(8) . . ?
C20 C19 C24 121.5(8) . . ?
C15 C20 C19 118.7(8) . . ?
C15 C20 C21 121.6(8) . . ?
C19 C20 C21 119.7(8) . . ?
O7 C21 C20 122.0(9) . . ?
O7 C21 C22 119.7(8) . . ?
C20 C21 C22 118.3(8) . . ?
C23 C22 C25 118.0(9) . . ?
C23 C22 C21 121.9(9) . . ?
C25 C22 C21 120.1(9) . . ?
C28 C23 C22 119.7(9) . . ?
C28 C23 C24 120.7(9) . . ?
C22 C23 C24 119.5(9) . . ?
O8 C24 C19 122.8(9) . . ?
O8 C24 C23 118.8(9) . . ?
C19 C24 C23 118.4(8) . . ?
C26 C25 C22 120.5(10) . . ?
C26 C25 H25 119.8 . . ?
C22 C25 H25 119.8 . . ?
C25 C26 C27 122.0(11) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C28 119.3(10) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C23 120.5(10) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
O10 C29 N1 129(2) . . ?
O10 C29 H29 115.3 . . ?
N1 C29 H29 115.3 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C33 108.3(12) . . ?
N2 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
N2 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 117.2(13) . . ?
C34 C33 H33A 108.0 . . ?
C32 C33 H33A 108.0 . . ?
C34 C33 H33B 108.0 . . ?
C32 C33 H33B 108.0 . . ?
H33A C33 H33B 107.2 . . ?
N3 C34 C33 108.9(12) . . ?
N3 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
N3 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
N2 C35 N3 118.9(11) . . ?
N2 C35 H35 120.6 . . ?
N3 C35 H35 120.6 . . ?
O11 C36 N4 117(10) . . ?
O11 C36 H36 121.5 . . ?
N4 C36 H36 121.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
O9 V1 Na1 O8 -1.4(3) . . . 2_656 ?
O2 V1 Na1 O8 -130.9(3) . . . 2_656 ?
O5 V1 Na1 O8 89.9(3) . . . 2_656 ?
O6 V1 Na1 O8 126.9(3) . . . 2_656 ?
O1 V1 Na1 O8 -98.2(3) . . . 2_656 ?
O9 V1 Na1 O4 175.3(3) . . . 3_666 ?
O2 V1 Na1 O4 45.8(3) . . . 3_666 ?
O5 V1 Na1 O4 -93.4(3) . . . 3_666 ?
O6 V1 Na1 O4 -56.4(3) . . . 3_666 ?
O1 V1 Na1 O4 78.5(3) . . . 3_666 ?
O9 V1 Na1 O1 96.8(4) . . . . ?
O2 V1 Na1 O1 -32.7(3) . . . . ?
O5 V1 Na1 O1 -171.9(4) . . . . ?
O6 V1 Na1 O1 -134.9(3) . . . . ?
O9 V1 Na1 O5 -91.2(4) . . . . ?
O2 V1 Na1 O5 139.2(3) . . . . ?
O6 V1 Na1 O5 37.0(3) . . . . ?
O1 V1 Na1 O5 171.9(4) . . . . ?
O9 V1 Na1 O3 90.0(3) . . . . ?
O2 V1 Na1 O3 -39.5(3) . . . . ?
O5 V1 Na1 O3 -178.7(3) . . . . ?
O6 V1 Na1 O3 -141.7(3) . . . . ?
O1 V1 Na1 O3 -6.8(3) . . . . ?
O9 V1 Na1 O10 -154(3) . . . . ?
O2 V1 Na1 O10 77(3) . . . . ?
O5 V1 Na1 O10 -63(3) . . . . ?
O6 V1 Na1 O10 -26(3) . . . . ?
O1 V1 Na1 O10 109(3) . . . . ?
O9 V1 Na1 O7 -87.8(3) . . . . ?
O2 V1 Na1 O7 142.7(3) . . . . ?
O5 V1 Na1 O7 3.4(3) . . . . ?
O6 V1 Na1 O7 40.4(3) . . . . ?
O1 V1 Na1 O7 175.4(3) . . . . ?
O9 V1 O1 C1 109.5(6) . . . . ?
O2 V1 O1 C1 1.5(5) . . . . ?
O5 V1 O1 C1 -143.9(6) . . . . ?
O6 V1 O1 C1 -75.0(7) . . . . ?
Na1 V1 O1 C1 -149.4(6) . . . . ?
O9 V1 O1 Na1 -101.1(3) . . . . ?
O2 V1 O1 Na1 150.9(3) . . . . ?
O5 V1 O1 Na1 5.5(3) . . . . ?
O6 V1 O1 Na1 74.4(4) . . . . ?
O8 Na1 O1 C1 -133.1(6) 2_656 . . . ?
O4 Na1 O1 C1 42.2(6) 3_666 . . . ?
O5 Na1 O1 C1 138.1(7) . . . . ?
O3 Na1 O1 C1 -44.4(6) . . . . ?
O10 Na1 O1 C1 -23.5(11) . . . . ?
O7 Na1 O1 C1 136.7(6) . . . . ?
V1 Na1 O1 C1 142.8(7) . . . . ?
O8 Na1 O1 V1 84.1(3) 2_656 . . . ?
O4 Na1 O1 V1 -100.6(3) 3_666 . . . ?
O5 Na1 O1 V1 -4.8(2) . . . . ?
O3 Na1 O1 V1 172.7(3) . . . . ?
O10 Na1 O1 V1 -166.4(7) . . . . ?
O7 Na1 O1 V1 -6.1(4) . . . . ?
O9 V1 O2 C2 -111.8(6) . . . . ?
O5 V1 O2 C2 65.5(7) . . . . ?
O6 V1 O2 C2 138.1(6) . . . . ?
O1 V1 O2 C2 -2.1(6) . . . . ?
Na1 V1 O2 C2 19.2(6) . . . . ?
O8 Na1 O3 C7 139.6(8) 2_656 . . . ?
O4 Na1 O3 C7 -43.4(8) 3_666 . . . ?
O1 Na1 O3 C7 43.6(8) . . . . ?
O5 Na1 O3 C7 46.6(9) . . . . ?
O10 Na1 O3 C7 -125.9(9) . . . . ?
O7 Na1 O3 C7 -139.2(10) . . . . ?
V1 Na1 O3 C7 47.5(8) . . . . ?
O9 V1 O5 C15 -104.6(6) . . . . ?
O2 V1 O5 C15 78.1(6) . . . . ?
O6 V1 O5 C15 3.1(5) . . . . ?
O1 V1 O5 C15 144.7(6) . . . . ?
Na1 V1 O5 C15 150.1(7) . . . . ?
O9 V1 O5 Na1 105.3(3) . . . . ?
O2 V1 O5 Na1 -72.0(4) . . . . ?
O6 V1 O5 Na1 -147.0(3) . . . . ?
O1 V1 O5 Na1 -5.4(3) . . . . ?
O8 Na1 O5 C15 124.9(7) 2_656 . . . ?
O4 Na1 O5 C15 -55.9(7) 3_666 . . . ?
O1 Na1 O5 C15 -139.2(7) . . . . ?
O3 Na1 O5 C15 -142.2(6) . . . . ?
O10 Na1 O5 C15 25.1(10) . . . . ?
O7 Na1 O5 C15 39.7(7) . . . . ?
V1 Na1 O5 C15 -143.9(8) . . . . ?
O8 Na1 O5 V1 -91.1(3) 2_656 . . . ?
O4 Na1 O5 V1 88.0(3) 3_666 . . . ?
O1 Na1 O5 V1 4.8(2) . . . . ?
O3 Na1 O5 V1 1.7(4) . . . . ?
O10 Na1 O5 V1 169.0(6) . . . . ?
O7 Na1 O5 V1 -176.3(3) . . . . ?
O9 V1 O6 C16 100.8(6) . . . . ?
O2 V1 O6 C16 -148.6(6) . . . . ?
O5 V1 O6 C16 -4.8(5) . . . . ?
O1 V1 O6 C16 -74.7(7) . . . . ?
Na1 V1 O6 C16 -29.2(6) . . . . ?
O8 Na1 O7 C21 -125.6(10) 2_656 . . . ?
O4 Na1 O7 C21 58.4(10) 3_666 . . . ?
O1 Na1 O7 C21 -31.0(11) . . . . ?
O5 Na1 O7 C21 -32.3(9) . . . . ?
O3 Na1 O7 C21 152.4(9) . . . . ?
O10 Na1 O7 C21 138.9(10) . . . . ?
V1 Na1 O7 C21 -34.3(10) . . . . ?
O8 Na1 O10 C29 -11(3) 2_656 . . . ?
O4 Na1 O10 C29 173(3) 3_666 . . . ?
O1 Na1 O10 C29 -121(3) . . . . ?
O5 Na1 O10 C29 88(3) . . . . ?
O3 Na1 O10 C29 -101(3) . . . . ?
O7 Na1 O10 C29 74(3) . . . . ?
V1 Na1 O10 C29 142(3) . . . . ?
V1 O1 C1 C6 177.7(6) . . . . ?
Na1 O1 C1 C6 37.2(11) . . . . ?
V1 O1 C1 C2 -0.7(9) . . . . ?
Na1 O1 C1 C2 -141.1(6) . . . . ?
V1 O2 C2 C3 -178.7(7) . . . . ?
V1 O2 C2 C1 2.3(9) . . . . ?
O1 C1 C2 O2 -1.0(11) . . . . ?
C6 C1 C2 O2 -179.5(7) . . . . ?
O1 C1 C2 C3 179.9(8) . . . . ?
C6 C1 C2 C3 1.5(13) . . . . ?
O2 C2 C3 C4 177.4(8) . . . . ?
C1 C2 C3 C4 -3.6(13) . . . . ?
C2 C3 C4 C5 3.1(13) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
C3 C4 C5 C10 -178.0(8) . . . . ?
O1 C1 C6 C5 -177.1(8) . . . . ?
C2 C1 C6 C5 1.2(12) . . . . ?
O1 C1 C6 C7 0.8(13) . . . . ?
C2 C1 C6 C7 179.1(8) . . . . ?
C4 C5 C6 C1 -1.8(12) . . . . ?
C10 C5 C6 C1 175.8(8) . . . . ?
C4 C5 C6 C7 -179.7(8) . . . . ?
C10 C5 C6 C7 -2.1(12) . . . . ?
Na1 O3 C7 C6 -31.5(13) . . . . ?
Na1 O3 C7 C8 150.1(6) . . . . ?
C1 C6 C7 O3 -4.0(13) . . . . ?
C5 C6 C7 O3 173.8(8) . . . . ?
C1 C6 C7 C8 174.4(8) . . . . ?
C5 C6 C7 C8 -7.8(12) . . . . ?
O3 C7 C8 C9 -171.9(9) . . . . ?
C6 C7 C8 C9 9.6(13) . . . . ?
O3 C7 C8 C11 6.4(13) . . . . ?
C6 C7 C8 C11 -172.1(8) . . . . ?
C11 C8 C9 C14 0.9(14) . . . . ?
C7 C8 C9 C14 179.2(8) . . . . ?
C11 C8 C9 C10 -179.5(9) . . . . ?
C7 C8 C9 C10 -1.2(14) . . . . ?
Na1 O4 C10 C9 -95.2(10) 3_666 . . . ?
Na1 O4 C10 C5 87.4(11) 3_666 . . . ?
C8 C9 C10 O4 173.9(9) . . . . ?
C14 C9 C10 O4 -6.5(13) . . . . ?
C8 C9 C10 C5 -8.6(13) . . . . ?
C14 C9 C10 C5 171.0(8) . . . . ?
C4 C5 C10 O4 5.4(13) . . . . ?
C6 C5 C10 O4 -172.2(8) . . . . ?
C4 C5 C10 C9 -172.1(8) . . . . ?
C6 C5 C10 C9 10.3(12) . . . . ?
C9 C8 C11 C12 -1.5(15) . . . . ?
C7 C8 C11 C12 -179.8(9) . . . . ?
C8 C11 C12 C13 2.5(16) . . . . ?
C11 C12 C13 C14 -3.0(17) . . . . ?
C12 C13 C14 C9 2.5(16) . . . . ?
C8 C9 C14 C13 -1.4(14) . . . . ?
C10 C9 C14 C13 179.0(9) . . . . ?
V1 O5 C15 C20 179.6(7) . . . . ?
Na1 O5 C15 C20 -39.4(11) . . . . ?
V1 O5 C15 C16 -1.0(8) . . . . ?
Na1 O5 C15 C16 139.9(6) . . . . ?
V1 O6 C16 C17 -176.5(7) . . . . ?
V1 O6 C16 C15 5.7(9) . . . . ?
O5 C15 C16 O6 -3.1(10) . . . . ?
C20 C15 C16 O6 176.3(7) . . . . ?
O5 C15 C16 C17 178.9(7) . . . . ?
C20 C15 C16 C17 -1.7(12) . . . . ?
O6 C16 C17 C18 -177.4(8) . . . . ?
C15 C16 C17 C18 0.3(13) . . . . ?
C16 C17 C18 C19 -0.7(14) . . . . ?
C17 C18 C19 C20 2.3(14) . . . . ?
C17 C18 C19 C24 -178.9(9) . . . . ?
O5 C15 C20 C19 -177.4(8) . . . . ?
C16 C15 C20 C19 3.2(12) . . . . ?
O5 C15 C20 C21 3.8(13) . . . . ?
C16 C15 C20 C21 -175.5(8) . . . . ?
C18 C19 C20 C15 -3.5(12) . . . . ?
C24 C19 C20 C15 177.8(8) . . . . ?
C18 C19 C20 C21 175.2(8) . . . . ?
C24 C19 C20 C21 -3.5(12) . . . . ?
Na1 O7 C21 C20 17.9(15) . . . . ?
Na1 O7 C21 C22 -161.2(7) . . . . ?
C15 C20 C21 O7 7.9(13) . . . . ?
C19 C20 C21 O7 -170.8(9) . . . . ?
C15 C20 C21 C22 -173.1(8) . . . . ?
C19 C20 C21 C22 8.2(12) . . . . ?
O7 C21 C22 C23 173.3(9) . . . . ?
C20 C21 C22 C23 -5.8(13) . . . . ?
O7 C21 C22 C25 -6.3(14) . . . . ?
C20 C21 C22 C25 174.7(8) . . . . ?
C25 C22 C23 C28 1.2(13) . . . . ?
C21 C22 C23 C28 -178.4(8) . . . . ?
C25 C22 C23 C24 178.1(8) . . . . ?
C21 C22 C23 C24 -1.4(13) . . . . ?
Na1 O8 C24 C19 -63(2) 2_646 . . . ?
Na1 O8 C24 C23 118.4(16) 2_646 . . . ?
C18 C19 C24 O8 -0.8(14) . . . . ?
C20 C19 C24 O8 177.9(8) . . . . ?
C18 C19 C24 C23 177.6(8) . . . . ?
C20 C19 C24 C23 -3.7(13) . . . . ?
C28 C23 C24 O8 1.5(13) . . . . ?
C22 C23 C24 O8 -175.4(8) . . . . ?
C28 C23 C24 C19 -176.9(8) . . . . ?
C22 C23 C24 C19 6.2(12) . . . . ?
C23 C22 C25 C26 -2.2(14) . . . . ?
C21 C22 C25 C26 177.3(9) . . . . ?
C22 C25 C26 C27 2.2(15) . . . . ?
C25 C26 C27 C28 -1.1(15) . . . . ?
C26 C27 C28 C23 0.1(15) . . . . ?
C22 C23 C28 C27 -0.1(14) . . . . ?
C24 C23 C28 C27 -177.1(9) . . . . ?
Na1 O10 C29 N1 106(3) . . . . ?
C31 N1 C29 O10 -174(2) . . . . ?
C30 N1 C29 O10 12(3) . . . . ?
C35 N2 C32 C33 -28.5(18) . . . . ?
N2 C32 C33 C34 49.4(18) . . . . ?
C35 N3 C34 C33 25.4(18) . . . . ?
C32 C33 C34 N3 -48.1(18) . . . . ?
C32 N2 C35 N3 8.6(18) . . . . ?
C34 N3 C35 N2 -6.7(17) . . . . ?
C38 N4 C36 O11 18(19) . . . . ?
C37 N4 C36 O11 178(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 853827'