##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
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#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_glogal
_audit_creation_method     'by CrystalStructure 3.7.0'
_journal_date_recd_electronic     2009-05-28
_journal_date_accepted     2009-06-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      7
_journal_page_first     m753
_journal_page_last     m753
_journal_paper_category     QM
_journal_coeditor_code     IS2427
_publ_contact_author_name     'Yuya Tachibana'
_publ_contact_author_address
;
Industrial Technology Center of Wakayama Prefecture, 60 Ogura, Wakayama,
649-6261, Japan
;
_publ_contact_author_email     'yuya-tachibana@aist.go.jp'
_publ_contact_author_fax     '+81-734-77-1271'
_publ_contact_author_phone     '+81-734-77-2880'
_publ_section_title
;\
catena-Poly[[(ethanol-κO)sodium(I)]-di-μ-aqua-[(rac-2'-\
hydroxy-1,1'-binaphthyl-2-yl phosphato-κO)sodium]-tri-μ-aqua]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Tachibana, Yuya' .
;
Industrial Technology Center of Wakayama Prefecture, 60 Ogura
Wakayama 649-6261, Japan
;
    'Maeda, Yasukatsu' .
;
Industrial Technology Center of Wakayama Prefecture, 60 Ogura
Wakayama 649-6261, Japan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[(ethanol-κO)sodium(I)]-di-μ-aqua-
[(rac-2'-hydroxy-1,1'-binaphthyl-2-yl phosphato-κO)sodium]-
tri-μ-aqua]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H29 Na2 O11 P'
_chemical_formula_sum     'C22 H29 Na2 O11 P'
_chemical_formula_iupac     '[Na2 (C20 H13 O5 P) (C2 H6 O) (H2 O)5]'
_chemical_formula_weight     546.40
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/a'
_symmetry_space_group_name_Hall     '-P 2yab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z'
_cell_length_a     13.121(4)
_cell_length_b     9.816(3)
_cell_length_c     20.198(7)
_cell_angle_alpha     90.00
_cell_angle_beta     100.033(13)
_cell_angle_gamma     90.00
_cell_volume     2561.7(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     19717
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     293(2)
_exptl_crystal_description     platelet
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.50
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.417
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1144
_exptl_absorpt_coefficient_mu     0.198
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.8736
_exptl_absorpt_correction_T_max     0.9804
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     5.00
_diffrn_reflns_number     24950
_diffrn_reflns_av_R_equivalents     0.035
_diffrn_reflns_av_sigmaI/netI     0.0245
_diffrn_reflns_theta_min     3.07
_diffrn_reflns_theta_max     27.47
_diffrn_reflns_theta_full     27.47
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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 >
σ(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.
;
_reflns_number_total     5829
_reflns_number_gt     5045
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0435
_refine_ls_R_factor_gt     0.0372
_refine_ls_wR_factor_gt     0.1076
_refine_ls_wR_factor_ref     0.1141
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     5829
_refine_ls_number_parameters     326
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0682P)²+0.7208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.006
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.361
_refine_diff_density_min     -0.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'P' 'P' 0.1023 0.0942
                         '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'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_solution     'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'CrystalStructure (Rigaku/MSC, 2004)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    P P1 0.57919(3) -0.04823(4) 0.124182(17) 0.02333(10) Uani d . 1 . .
    Na Na1 0.66932(5) 0.48279(7) 0.07453(3) 0.03971(17) Uani d . 1 . .
    Na Na2 0.74134(4) 0.17009(6) 0.04642(3) 0.03330(15) Uani d . 1 . .
    O O1 0.40206(9) 0.09598(13) 0.21979(6) 0.0394(3) Uani d D 1 . .
    H H1 0.4489(12) 0.098(2) 0.1958(9) 0.047 Uiso d D 1 . .
    O O2 0.61673(8) -0.09564(10) 0.20212(5) 0.0282(2) Uani d . 1 . .
    O O3 0.50549(8) -0.16097(12) 0.09628(5) 0.0350(2) Uani d . 1 . .
    O O4 0.52559(9) 0.08848(11) 0.12794(5) 0.0338(2) Uani d . 1 . .
    O O5 0.67384(8) -0.03767(11) 0.09123(5) 0.0318(2) Uani d . 1 . .
    O O6 0.89693(9) 0.06153(12) 0.03525(6) 0.0361(3) Uani d D 1 . .
    H H2 0.9272(14) 0.0031(16) 0.0631(8) 0.043 Uiso d D 1 . .
    H H3 0.9421(12) 0.1229(15) 0.0342(10) 0.043 Uiso d D 1 . .
    O O7 0.82327(8) 0.39178(13) 0.03833(6) 0.0352(2) Uani d D 1 . .
    H H4 0.8329(15) 0.410(2) -0.0014(4) 0.042 Uiso d D 1 . .
    H H5 0.8815(8) 0.408(2) 0.0629(9) 0.042 Uiso d D 1 . .
    O O8 0.72026(10) 0.30040(13) 0.14616(6) 0.0392(3) Uani d D 1 . .
    H H6 0.7723(11) 0.322(2) 0.1753(8) 0.047 Uiso d D 1 . .
    H H7 0.6828(13) 0.2551(19) 0.1684(9) 0.047 Uiso d D 1 . .
    O O9 0.56093(8) 0.26022(11) 0.02832(6) 0.0326(2) Uani d D 1 . .
    H H8 0.5482(14) 0.2058(16) 0.0587(7) 0.039 Uiso d D 1 . .
    H H9 0.5390(14) 0.2237(19) -0.0097(5) 0.039 Uiso d D 1 . .
    O O10 0.77621(10) 0.69039(13) 0.08084(7) 0.0434(3) Uani d D 1 . .
    H H10 0.7540(16) 0.7654(13) 0.0938(11) 0.052 Uiso d D 1 . .
    H H11 0.8397(6) 0.685(2) 0.0986(11) 0.052 Uiso d D 1 . .
    O O11 0.53790(10) 0.58034(12) 0.13535(7) 0.0420(3) Uani d D 1 . .
    H H12 0.5281(17) 0.6642(8) 0.1257(11) 0.050 Uiso d D 1 . .
    C C1 0.40429(11) -0.01837(17) 0.25947(8) 0.0318(3) Uani d . 1 . .
    C C2 0.30914(12) -0.0869(2) 0.25809(9) 0.0424(4) Uani d . 1 . .
    H H13 0.2496 -0.0541 0.2310 0.051 Uiso calc R 1 . .
    C C3 0.30408(13) -0.2003(2) 0.29597(9) 0.0437(4) Uani d . 1 . .
    H H14 0.2409 -0.2441 0.2946 0.052 Uiso calc R 1 . .
    C C4 0.39363(13) -0.25268(17) 0.33747(8) 0.0350(3) Uani d . 1 . .
    C C5 0.39111(16) -0.37427(19) 0.37466(9) 0.0443(4) Uani d . 1 . .
    H H15 0.3285 -0.4192 0.3738 0.053 Uiso calc R 1 . .
    C C6 0.47905(18) -0.4266(2) 0.41165(10) 0.0522(5) Uani d . 1 . .
    H H16 0.4769 -0.5089 0.4342 0.063 Uiso calc R 1 . .
    C C7 0.57301(17) -0.3559(2) 0.41573(10) 0.0518(5) Uani d . 1 . .
    H H17 0.6325 -0.3908 0.4421 0.062 Uiso calc R 1 . .
    C C8 0.57852(13) -0.23620(18) 0.38149(8) 0.0387(4) Uani d . 1 . .
    H H18 0.6412 -0.1901 0.3855 0.046 Uiso calc R 1 . .
    C C9 0.48927(11) -0.18220(16) 0.34002(7) 0.0296(3) Uani d . 1 . .
    C C10 0.49298(11) -0.06224(15) 0.30036(7) 0.0273(3) Uani d . 1 . .
    C C11 0.59188(10) 0.01444(15) 0.30256(7) 0.0266(3) Uani d . 1 . .
    C C12 0.62733(11) 0.10678(16) 0.35622(7) 0.0314(3) Uani d . 1 . .
    C C13 0.57337(15) 0.1248(2) 0.41085(9) 0.0479(4) Uani d . 1 . .
    H H19 0.5130 0.0760 0.4119 0.057 Uiso calc R 1 . .
    C C14 0.60945(19) 0.2133(3) 0.46178(11) 0.0629(6) Uani d . 1 . .
    H H20 0.5742 0.2225 0.4977 0.076 Uiso calc R 1 . .
    C C15 0.6995(2) 0.2907(3) 0.46050(11) 0.0657(6) Uani d . 1 . .
    H H21 0.7224 0.3520 0.4950 0.079 Uiso calc R 1 . .
    C C16 0.75278(17) 0.2760(2) 0.40923(11) 0.0552(5) Uani d . 1 . .
    H H22 0.8122 0.3276 0.4090 0.066 Uiso calc R 1 . .
    C C17 0.71954(13) 0.18328(17) 0.35570(8) 0.0366(3) Uani d . 1 . .
    C C18 0.77548(12) 0.16267(18) 0.30267(9) 0.0378(4) Uani d . 1 . .
    H H23 0.8356 0.2124 0.3018 0.045 Uiso calc R 1 . .
    C C19 0.74264(11) 0.07110(16) 0.25277(8) 0.0324(3) Uani d . 1 . .
    H H24 0.7815 0.0563 0.2191 0.039 Uiso calc R 1 . .
    C C20 0.64935(10) -0.00130(14) 0.25234(7) 0.0254(3) Uani d . 1 . .
    C C21 0.50869(18) 0.5732(2) 0.20062(11) 0.0533(5) Uani d . 1 . .
    H H25A 0.4374 0.6027 0.1974 0.064 Uiso calc R 1 . .
    H H25B 0.5520 0.6343 0.2311 0.064 Uiso calc R 1 . .
    C C22 0.5196(2) 0.4332(3) 0.22760(13) 0.0656(6) Uani d . 1 . .
    H H26A 0.4797 0.3719 0.1963 0.098 Uiso calc R 1 . .
    H H26B 0.4952 0.4298 0.2697 0.098 Uiso calc R 1 . .
    H H26C 0.5912 0.4069 0.2344 0.098 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    P1 O5 . 1.5112(11) ?
    P1 O3 . 1.5124(11) ?
    P1 O4 . 1.5231(11) ?
    P1 O2 . 1.6330(11) ?
    Na1 O8 . 2.3256(14) ?
    Na1 O6 2_655 2.3660(16) ?
    Na1 O7 . 2.4347(14) ?
    Na1 O10 . 2.4645(16) ?
    Na1 O11 . 2.4773(15) ?
    Na1 O9 . 2.6842(15) ?
    Na2 O6 . 2.3484(14) ?
    Na2 O8 . 2.4423(15) ?
    Na2 O7 . 2.4453(15) ?
    Na2 O5 . 2.4581(14) ?
    Na2 O9 . 2.4937(14) ?
    Na2 O10 2_645 2.5483(17) ?
    O1 C1 . 1.377(2) ?
    O1 H1 . 0.847(17) ?
    O2 C20 . 1.3850(17) ?
    O6 H2 . 0.852(16) ?
    O6 H3 . 0.848(16) ?
    O7 H4 . 0.853(11) ?
    O7 H5 . 0.851(14) ?
    O8 H6 . 0.847(16) ?
    O8 H7 . 0.847(18) ?
    O9 H8 . 0.852(15) ?
    O9 H9 . 0.851(12) ?
    O10 H10 . 0.850(15) ?
    O10 H11 . 0.849(12) ?
    O11 C21 . 1.437(2) ?
    O11 H12 . 0.851(9) ?
    C1 C10 . 1.374(2) ?
    C1 C2 . 1.414(2) ?
    C2 C3 . 1.359(3) ?
    C2 H13 . 0.9300 ?
    C3 C4 . 1.416(3) ?
    C3 H14 . 0.9300 ?
    C4 C5 . 1.414(2) ?
    C4 C9 . 1.426(2) ?
    C5 C6 . 1.361(3) ?
    C5 H15 . 0.9300 ?
    C6 C7 . 1.405(3) ?
    C6 H16 . 0.9300 ?
    C7 C8 . 1.371(3) ?
    C7 H17 . 0.9300 ?
    C8 C9 . 1.418(2) ?
    C8 H18 . 0.9300 ?
    C9 C10 . 1.430(2) ?
    C10 C11 . 1.494(2) ?
    C11 C20 . 1.374(2) ?
    C11 C12 . 1.427(2) ?
    C12 C17 . 1.426(2) ?
    C12 C13 . 1.422(2) ?
    C13 C14 . 1.366(3) ?
    C13 H19 . 0.9300 ?
    C14 C15 . 1.408(4) ?
    C14 H20 . 0.9300 ?
    C15 C16 . 1.354(3) ?
    C15 H21 . 0.9300 ?
    C16 C17 . 1.423(2) ?
    C16 H22 . 0.9300 ?
    C17 C18 . 1.415(3) ?
    C18 C19 . 1.363(2) ?
    C18 H23 . 0.9300 ?
    C19 C20 . 1.414(2) ?
    C19 H24 . 0.9300 ?
    C21 C22 . 1.476(3) ?
    C21 H25A . 0.9700 ?
    C21 H25B . 0.9700 ?
    C22 H26A . 0.9600 ?
    C22 H26B . 0.9600 ?
    C22 H26C . 0.9600 ?
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Na1 Na2 3.2900(13) . ?
    Na1 Na2 3.4236(12) 2_655 ?
    Na2 H3 2.728(17) . ?
    Na2 H8 2.612(18) . ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O5 P1 O3 . . 114.03(7) ?
    O5 P1 O4 . . 112.55(6) ?
    O3 P1 O4 . . 113.11(7) ?
    O5 P1 O2 . . 108.12(6) ?
    O3 P1 O2 . . 102.51(6) ?
    O4 P1 O2 . . 105.51(6) ?
    O8 Na1 O6 . 2_655 148.58(5) ?
    O8 Na1 O7 . . 74.98(5) ?
    O6 Na1 O7 2_655 . 91.55(5) ?
    O8 Na1 O10 . . 120.34(5) ?
    O6 Na1 O10 2_655 . 83.76(5) ?
    O7 Na1 O10 . . 79.89(5) ?
    O8 Na1 O11 . . 97.96(5) ?
    O6 Na1 O11 2_655 . 99.48(5) ?
    O7 Na1 O11 . . 167.51(5) ?
    O10 Na1 O11 . . 95.38(5) ?
    O8 Na1 O9 . . 70.56(5) ?
    O6 Na1 O9 2_655 . 81.61(4) ?
    O7 Na1 O9 . . 90.80(5) ?
    O10 Na1 O9 . . 162.42(5) ?
    O11 Na1 O9 . . 96.58(5) ?
    O6 Na2 O8 . . 122.83(5) ?
    O6 Na2 O7 . . 89.87(5) ?
    O8 Na2 O7 . . 72.74(5) ?
    O6 Na2 O5 . . 91.94(5) ?
    O8 Na2 O5 . . 91.78(5) ?
    O7 Na2 O5 . . 162.52(5) ?
    O6 Na2 O9 . . 164.98(5) ?
    O8 Na2 O9 . . 72.19(4) ?
    O7 Na2 O9 . . 95.26(5) ?
    O5 Na2 O9 . . 87.40(4) ?
    O6 Na2 O10 . 2_645 82.29(5) ?
    O8 Na2 O10 . 2_645 141.97(5) ?
    O7 Na2 O10 . 2_645 80.01(4) ?
    O5 Na2 O10 . 2_645 117.47(5) ?
    O9 Na2 O10 . 2_645 84.71(5) ?
    C1 O1 H1 . . 113.9(15) ?
    C20 O2 P1 . . 121.22(9) ?
    P1 O5 Na2 . . 126.55(6) ?
    Na2 O6 Na1 . 2_645 93.14(5) ?
    Na2 O6 H2 . . 123.8(14) ?
    Na1 O6 H2 2_645 . 116.8(15) ?
    Na2 O6 H3 . . 107.7(14) ?
    Na1 O6 H3 2_645 . 110.7(14) ?
    H2 O6 H3 . . 104.2(19) ?
    Na1 O7 Na2 . . 84.78(4) ?
    Na1 O7 H4 . . 118.2(14) ?
    Na2 O7 H4 . . 112.7(14) ?
    Na1 O7 H5 . . 117.6(14) ?
    Na2 O7 H5 . . 119.4(14) ?
    H4 O7 H5 . . 104.1(19) ?
    Na1 O8 Na2 . . 87.23(5) ?
    Na1 O8 H6 . . 110.2(15) ?
    Na2 O8 H6 . . 120.8(15) ?
    Na1 O8 H7 . . 127.1(14) ?
    Na2 O8 H7 . . 108.8(15) ?
    H6 O8 H7 . . 104(2) ?
    Na2 O9 Na1 . . 78.81(4) ?
    Na2 O9 H8 . . 88.3(13) ?
    Na1 O9 H8 . . 114.7(13) ?
    Na2 O9 H9 . . 98.4(13) ?
    Na1 O9 H9 . . 137.1(14) ?
    H8 O9 H9 . . 107.9(19) ?
    Na1 O10 Na2 . 2_655 86.13(5) ?
    Na1 O10 H10 . . 120.7(15) ?
    Na2 O10 H10 2_655 . 113.8(16) ?
    Na1 O10 H11 . . 118.5(15) ?
    Na2 O10 H11 2_655 . 109.3(16) ?
    H10 O10 H11 . . 107(2) ?
    C21 O11 Na1 . . 139.11(12) ?
    C21 O11 H12 . . 101.7(16) ?
    Na1 O11 H12 . . 110.5(15) ?
    C10 C1 O1 . . 122.37(14) ?
    C10 C1 C2 . . 121.02(15) ?
    O1 C1 C2 . . 116.57(14) ?
    C3 C2 C1 . . 120.54(16) ?
    C3 C2 H13 . . 119.7 ?
    C1 C2 H13 . . 119.7 ?
    C2 C3 C4 . . 120.93(15) ?
    C2 C3 H14 . . 119.5 ?
    C4 C3 H14 . . 119.5 ?
    C3 C4 C5 . . 121.83(16) ?
    C3 C4 C9 . . 118.65(15) ?
    C5 C4 C9 . . 119.49(16) ?
    C6 C5 C4 . . 120.94(18) ?
    C6 C5 H15 . . 119.5 ?
    C4 C5 H15 . . 119.5 ?
    C5 C6 C7 . . 119.82(18) ?
    C5 C6 H16 . . 120.1 ?
    C7 C6 H16 . . 120.1 ?
    C8 C7 C6 . . 121.10(18) ?
    C8 C7 H17 . . 119.5 ?
    C6 C7 H17 . . 119.5 ?
    C7 C8 C9 . . 120.48(17) ?
    C7 C8 H18 . . 119.8 ?
    C9 C8 H18 . . 119.8 ?
    C8 C9 C4 . . 118.09(15) ?
    C8 C9 C10 . . 122.24(14) ?
    C4 C9 C10 . . 119.66(14) ?
    C1 C10 C9 . . 119.15(14) ?
    C1 C10 C11 . . 120.03(14) ?
    C9 C10 C11 . . 120.82(13) ?
    C20 C11 C12 . . 118.94(13) ?
    C20 C11 C10 . . 120.45(13) ?
    C12 C11 C10 . . 120.60(13) ?
    C17 C12 C13 . . 118.56(15) ?
    C17 C12 C11 . . 119.58(14) ?
    C13 C12 C11 . . 121.87(15) ?
    C14 C13 C12 . . 120.6(2) ?
    C14 C13 H19 . . 119.7 ?
    C12 C13 H19 . . 119.7 ?
    C13 C14 C15 . . 120.7(2) ?
    C13 C14 H20 . . 119.6 ?
    C15 C14 H20 . . 119.6 ?
    C16 C15 C14 . . 120.21(18) ?
    C16 C15 H21 . . 119.9 ?
    C14 C15 H21 . . 119.9 ?
    C15 C16 C17 . . 121.2(2) ?
    C15 C16 H22 . . 119.4 ?
    C17 C16 H22 . . 119.4 ?
    C18 C17 C12 . . 118.90(14) ?
    C18 C17 C16 . . 122.43(17) ?
    C12 C17 C16 . . 118.66(17) ?
    C19 C18 C17 . . 121.02(14) ?
    C19 C18 H23 . . 119.5 ?
    C17 C18 H23 . . 119.5 ?
    C18 C19 C20 . . 119.86(14) ?
    C18 C19 H24 . . 120.1 ?
    C20 C19 H24 . . 120.1 ?
    C11 C20 O2 . . 118.46(12) ?
    C11 C20 C19 . . 121.64(13) ?
    O2 C20 C19 . . 119.82(13) ?
    O11 C21 C22 . . 111.06(17) ?
    O11 C21 H25A . . 109.4 ?
    C22 C21 H25A . . 109.4 ?
    O11 C21 H25B . . 109.4 ?
    C22 C21 H25B . . 109.4 ?
    H25A C21 H25B . . 108.0 ?
    C21 C22 H26A . . 109.5 ?
    C21 C22 H26B . . 109.5 ?
    H26A C22 H26B . . 109.5 ?
    C21 C22 H26C . . 109.5 ?
    H26A C22 H26C . . 109.5 ?
    H26B C22 H26C . . 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O5 P1 O2 C20 . . . . 85.95(11) ?
    O3 P1 O2 C20 . . . . -153.29(10) ?
    O4 P1 O2 C20 . . . . -34.69(12) ?
    O3 P1 O5 Na2 . . . . 130.38(8) ?
    O4 P1 O5 Na2 . . . . -0.19(10) ?
    O2 P1 O5 Na2 . . . . -116.33(7) ?
    O6 Na2 O5 P1 . . . . 168.16(8) ?
    O8 Na2 O5 P1 . . . . 45.22(8) ?
    O7 Na2 O5 P1 . . . . 72.42(18) ?
    O9 Na2 O5 P1 . . . . -26.85(8) ?
    O10 Na2 O5 P1 2_645 . . . -109.52(8) ?
    O8 Na2 O6 Na1 . . . 2_645 -178.06(5) ?
    O7 Na2 O6 Na1 . . . 2_645 -108.82(5) ?
    O5 Na2 O6 Na1 . . . 2_645 88.57(5) ?
    O9 Na2 O6 Na1 . . . 2_645 1.4(2) ?
    O10 Na2 O6 Na1 2_645 . . 2_645 -28.89(5) ?
    O8 Na1 O7 Na2 . . . . 45.99(4) ?
    O6 Na1 O7 Na2 2_655 . . . -105.25(4) ?
    O10 Na1 O7 Na2 . . . . 171.38(5) ?
    O11 Na1 O7 Na2 . . . . 102.7(2) ?
    O9 Na1 O7 Na2 . . . . -23.62(4) ?
    O6 Na2 O7 Na1 . . . . -168.48(5) ?
    O8 Na2 O7 Na1 . . . . -43.84(4) ?
    O5 Na2 O7 Na1 . . . . -72.42(15) ?
    O9 Na2 O7 Na1 . . . . 25.66(4) ?
    O10 Na2 O7 Na1 2_645 . . . 109.33(5) ?
    O6 Na1 O8 Na2 2_655 . . . 21.43(11) ?
    O7 Na1 O8 Na2 . . . . -45.89(4) ?
    O10 Na1 O8 Na2 . . . . -114.32(6) ?
    O11 Na1 O8 Na2 . . . . 144.64(5) ?
    O9 Na1 O8 Na2 . . . . 50.43(4) ?
    O6 Na2 O8 Na1 . . . . 124.57(5) ?
    O7 Na2 O8 Na1 . . . . 46.30(4) ?
    O5 Na2 O8 Na1 . . . . -141.97(5) ?
    O9 Na2 O8 Na1 . . . . -55.27(4) ?
    O10 Na2 O8 Na1 2_645 . . . 0.10(9) ?
    O6 Na2 O9 Na1 . . . . -133.02(18) ?
    O8 Na2 O9 Na1 . . . . 46.47(4) ?
    O7 Na2 O9 Na1 . . . . -23.50(4) ?
    O5 Na2 O9 Na1 . . . . 139.18(4) ?
    O10 Na2 O9 Na1 2_645 . . . -102.92(4) ?
    Na1 Na2 O9 Na1 2_645 . . . -131.92(3) ?
    O8 Na1 O9 Na2 . . . . -50.24(4) ?
    O6 Na1 O9 Na2 2_655 . . . 114.95(4) ?
    O7 Na1 O9 Na2 . . . . 23.51(4) ?
    O10 Na1 O9 Na2 . . . . 81.01(16) ?
    O11 Na1 O9 Na2 . . . . -146.40(5) ?
    O8 Na1 O10 Na2 . . . 2_655 131.19(5) ?
    O6 Na1 O10 Na2 2_655 . . 2_655 -27.34(4) ?
    O7 Na1 O10 Na2 . . . 2_655 65.36(4) ?
    O11 Na1 O10 Na2 . . . 2_655 -126.32(5) ?
    O9 Na1 O10 Na2 . . . 2_655 6.41(17) ?
    O8 Na1 O11 C21 . . . . 17.30(18) ?
    O6 Na1 O11 C21 2_655 . . . 171.05(18) ?
    O7 Na1 O11 C21 . . . . -37.4(3) ?
    O10 Na1 O11 C21 . . . . -104.40(18) ?
    O9 Na1 O11 C21 . . . . 88.50(18) ?
    C10 C1 C2 C3 . . . . -1.8(3) ?
    O1 C1 C2 C3 . . . . -179.66(16) ?
    C1 C2 C3 C4 . . . . -0.2(3) ?
    C2 C3 C4 C5 . . . . -176.76(17) ?
    C2 C3 C4 C9 . . . . 1.4(3) ?
    C3 C4 C5 C6 . . . . 176.72(17) ?
    C9 C4 C5 C6 . . . . -1.5(3) ?
    C4 C5 C6 C7 . . . . 3.1(3) ?
    C5 C6 C7 C8 . . . . -1.8(3) ?
    C6 C7 C8 C9 . . . . -1.1(3) ?
    C7 C8 C9 C4 . . . . 2.7(2) ?
    C7 C8 C9 C10 . . . . -176.16(16) ?
    C3 C4 C9 C8 . . . . -179.63(15) ?
    C5 C4 C9 C8 . . . . -1.4(2) ?
    C3 C4 C9 C10 . . . . -0.8(2) ?
    C5 C4 C9 C10 . . . . 177.46(14) ?
    O1 C1 C10 C9 . . . . -179.85(13) ?
    C2 C1 C10 C9 . . . . 2.4(2) ?
    O1 C1 C10 C11 . . . . -0.4(2) ?
    C2 C1 C10 C11 . . . . -178.07(15) ?
    C8 C9 C10 C1 . . . . 177.67(15) ?
    C4 C9 C10 C1 . . . . -1.1(2) ?
    C8 C9 C10 C11 . . . . -1.8(2) ?
    C4 C9 C10 C11 . . . . 179.38(13) ?
    C1 C10 C11 C20 . . . . -78.74(19) ?
    C9 C10 C11 C20 . . . . 100.74(17) ?
    C1 C10 C11 C12 . . . . 100.25(17) ?
    C9 C10 C11 C12 . . . . -80.28(18) ?
    C20 C11 C12 C17 . . . . 1.8(2) ?
    C10 C11 C12 C17 . . . . -177.24(14) ?
    C20 C11 C12 C13 . . . . -178.02(15) ?
    C10 C11 C12 C13 . . . . 3.0(2) ?
    C17 C12 C13 C14 . . . . -0.2(3) ?
    C11 C12 C13 C14 . . . . 179.57(19) ?
    C12 C13 C14 C15 . . . . 1.4(4) ?
    C13 C14 C15 C16 . . . . -1.4(4) ?
    C14 C15 C16 C17 . . . . 0.2(4) ?
    C13 C12 C17 C18 . . . . 177.98(16) ?
    C11 C12 C17 C18 . . . . -1.8(2) ?
    C13 C12 C17 C16 . . . . -1.0(2) ?
    C11 C12 C17 C16 . . . . 179.20(16) ?
    C15 C16 C17 C18 . . . . -177.9(2) ?
    C15 C16 C17 C12 . . . . 1.0(3) ?
    C12 C17 C18 C19 . . . . -0.2(2) ?
    C16 C17 C18 C19 . . . . 178.72(17) ?
    C17 C18 C19 C20 . . . . 2.3(2) ?
    C12 C11 C20 O2 . . . . 177.15(12) ?
    C10 C11 C20 O2 . . . . -3.9(2) ?
    C12 C11 C20 C19 . . . . 0.3(2) ?
    C10 C11 C20 C19 . . . . 179.30(13) ?
    P1 O2 C20 C11 . . . . 115.23(13) ?
    P1 O2 C20 C19 . . . . -67.86(16) ?
    C18 C19 C20 C11 . . . . -2.3(2) ?
    C18 C19 C20 O2 . . . . -179.16(13) ?
    Na1 O11 C21 C22 . . . . -38.2(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1 H1 O4 . 0.847(17) 1.839(17) 2.6687(19) 166.3(18)
    O6 H2 O11 4_665 0.852(16) 2.043(17) 2.854(2) 159.0(16)
    O6 H3 O9 4_665 0.848(16) 1.956(16) 2.7958(19) 170.5(16)
    O7 H4 O5 2_655 0.853(11) 1.873(10) 2.7136(18) 168.4(19)
    O7 H5 O4 4_665 0.851(14) 2.106(14) 2.9473(19) 169.9(18)
    O8 H6 O1 4_665 0.847(16) 1.955(16) 2.775(2) 162.7(16)
    O9 H8 O4 . 0.852(15) 1.875(15) 2.7259(18) 177.5(12)
    O9 H9 O3 3_655 0.851(12) 1.850(12) 2.6978(18) 174.1(16)
    O10 H10 O5 1_565 0.850(15) 2.197(15) 3.012(2) 161(2)
    O10 H11 O3 4_665 0.849(12) 2.197(9) 2.984(2) 154.1(19)
    O11 H12 O3 1_565 0.851(9) 1.823(11) 2.6711(19) 174(2)
