# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_av_pa_Na4PhPh
_database_code_depnum_ccdc_archive 'CCDC 2401944'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_av_pa_Na4PhPh       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: A resolution limit of 0.9A was imposed during integration, 
beyond which the crystal diffracted poorly.
;
_vrf_PLAT340_av_pa_Na4PhPh       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.011 Ang.  
RESPONSE: A result of the limited diffraction of the crystal.
;
_vrf_PLAT420_av_pa_Na4PhPh       
;
PROBLEM: D-H Bond Without Acceptor  O23      --H23      .     Please Check 
RESPONSE: H23 points to the centroid of a phenyl ring.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 O6 P2, Na4, 4 (C H4 O)'
_chemical_formula_sum            'C22 H28 Na4 O10 P2'
_chemical_formula_weight         606.34

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.6672(14)
_cell_length_b                   6.1624(6)
_cell_length_c                   18.016(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.967(12)
_cell_angle_gamma                90
_cell_volume                     1345.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1321
_cell_measurement_theta_min      2.4390
_cell_measurement_theta_max      22.9720

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.70698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?





_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'102 images, ΔΦ 2.0° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7054
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         23.287
_diffrn_reflns_theta_full        23.287
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             1879
_reflns_number_gt                1331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     dual
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;




_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+5.6721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1879
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1694
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.4492(2) 0.7091(4) 0.77136(16) 0.0296(8) Uani 1 1 d . . . . .
Na2 Na 0.3352(2) 0.4037(4) 0.63660(17) 0.0350(8) Uani 1 1 d . . . . .
P3 P 0.59528(15) 0.7213(3) 0.65864(11) 0.0232(5) Uani 1 1 d . . . . .
C4 C 0.5398(5) 0.8782(10) 0.5693(4) 0.0218(17) Uani 1 1 d . . . . .
C5 C 0.5843(5) 0.8540(10) 0.5071(4) 0.0212(16) Uani 1 1 d . . . . .
H5 H 0.642367 0.752267 0.512348 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5478(5) 0.9719(10) 0.4370(4) 0.0226(17) Uani 1 1 d . . . . .
O7 O 0.5912(4) 0.9379(7) 0.3775(3) 0.0272(12) Uani 1 1 d . . . . .
O8 O 0.5140(4) 0.5488(7) 0.6666(3) 0.0280(12) Uani 1 1 d . . . . .
O9 O 0.6328(4) 0.8728(7) 0.7279(3) 0.0306(13) Uani 1 1 d . . . . .
C10 C 0.7177(6) 0.5823(11) 0.6482(4) 0.0270(17) Uani 1 1 d . . . . .
C11 C 0.7074(6) 0.3795(11) 0.6098(4) 0.0313(19) Uani 1 1 d . . . . .
H11 H 0.636062 0.321157 0.586059 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8004(7) 0.2646(13) 0.6066(5) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.792589 0.129335 0.580202 0.054 Uiso 1 1 calc R U . . .
C13 C 0.9049(7) 0.3483(15) 0.6419(5) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.968628 0.269059 0.640534 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9162(7) 0.5491(15) 0.6795(5) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.987568 0.607606 0.703006 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8234(6) 0.6619(13) 0.6824(5) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.831944 0.797815 0.708339 0.045 Uiso 1 1 calc R U . . .
O21 O 0.2908(4) 0.7628(8) 0.6547(3) 0.0493(16) Uani 1 1 d . . . . .
H21 H 0.325148 0.868813 0.643750 0.074 Uiso 1 1 calc R U . . .
C22 C 0.1902(7) 0.8327(16) 0.6619(6) 0.068(3) Uani 1 1 d . . . . .
H22A H 0.132095 0.803860 0.613451 0.102 Uiso 1 1 calc R U . . .
H22B H 0.193782 0.988859 0.672641 0.102 Uiso 1 1 calc R U . . .
H22C H 0.173730 0.754855 0.704612 0.102 Uiso 1 1 calc R U . . .
O23 O 0.1671(6) 0.3954(14) 0.5368(5) 0.101(3) Uani 1 1 d . . . . .
H23 H 0.185323 0.462059 0.501799 0.121 Uiso 1 1 d R U . . .
C24 C 0.0994(10) 0.226(2) 0.5048(7) 0.108(5) Uani 1 1 d . . . . .
H24A H 0.022443 0.266411 0.498532 0.161 Uiso 1 1 calc R U . . .
H24B H 0.118627 0.099091 0.539028 0.161 Uiso 1 1 calc R U . . .
H24C H 0.108521 0.190257 0.454056 0.161 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O9 2.320(5) 2_646 ?
Na1 O8 2.355(5) 2_656 ?
Na1 O7 2.389(5) 4_576 ?
Na1 O21 2.467(6) . ?
Na1 O8 2.473(5) . ?
Na1 O9 2.846(6) . ?
Na1 Na2 3.000(4) 2_656 ?
Na1 Na2 3.078(4) . ?
Na1 C6 3.088(7) 4_576 ?
Na1 P3 3.122(3) . ?
Na1 P3 3.371(3) 2_646 ?
Na1 Na1 3.510(3) 2_646 ?
Na2 O21 2.330(6) . ?
Na2 O7 2.346(5) 3_666 ?
Na2 O8 2.347(5) . ?
Na2 O23 2.353(8) . ?
Na2 O9 2.363(6) 2_646 ?
Na2 H23 2.6346 . ?
P3 O8 1.515(5) . ?
P3 O9 1.519(5) . ?
P3 C10 1.828(7) . ?
P3 C4 1.832(7) . ?
C4 C5 1.403(9) . ?
C4 C6 1.423(9) 3_676 ?
C5 C6 1.412(9) . ?
C5 H5 0.9500 . ?
C6 O7 1.355(8) . ?
C10 C15 1.389(10) . ?
C10 C11 1.416(10) . ?
C11 C12 1.391(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
O21 C22 1.386(9) . ?
O21 H21 0.8400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O23 C24 1.368(13) . ?
O23 H23 0.8400 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Na1 O8 144.9(2) 2_646 2_656 ?
O9 Na1 O7 83.69(18) 2_646 4_576 ?
O8 Na1 O7 87.63(18) 2_656 4_576 ?
O9 Na1 O21 82.56(18) 2_646 . ?
O8 Na1 O21 106.51(19) 2_656 . ?
O7 Na1 O21 165.4(2) 4_576 . ?
O9 Na1 O8 84.06(17) 2_646 . ?
O8 Na1 O8 130.80(17) 2_656 . ?
O7 Na1 O8 96.86(18) 4_576 . ?
O21 Na1 O8 76.84(18) . . ?
O9 Na1 O9 136.15(19) 2_646 . ?
O8 Na1 O9 75.59(16) 2_656 . ?
O7 Na1 O9 82.53(16) 4_576 . ?
O21 Na1 O9 104.17(18) . . ?
O8 Na1 O9 56.75(15) . . ?
O9 Na1 Na2 133.67(16) 2_646 2_656 ?
O8 Na1 Na2 50.23(13) 2_656 2_656 ?
O7 Na1 Na2 50.04(13) 4_576 2_656 ?
O21 Na1 Na2 143.12(17) . 2_656 ?
O8 Na1 Na2 97.47(15) . 2_656 ?
O9 Na1 Na2 47.58(12) . 2_656 ?
O9 Na1 Na2 49.50(14) 2_646 . ?
O8 Na1 Na2 154.19(17) 2_656 . ?
O7 Na1 Na2 118.02(15) 4_576 . ?
O21 Na1 Na2 48.15(14) . . ?
O8 Na1 Na2 48.52(13) . . ?
O9 Na1 Na2 103.44(14) . . ?
Na2 Na1 Na2 145.28(11) 2_656 . ?
O9 Na1 C6 74.17(18) 2_646 4_576 ?
O8 Na1 C6 83.93(19) 2_656 4_576 ?
O7 Na1 C6 24.69(16) 4_576 4_576 ?
O21 Na1 C6 150.5(2) . 4_576 ?
O8 Na1 C6 117.54(19) . 4_576 ?
O9 Na1 C6 105.14(18) . 4_576 ?
Na2 Na1 C6 64.14(15) 2_656 4_576 ?
Na2 Na1 C6 120.37(16) . 4_576 ?
O9 Na1 P3 112.11(16) 2_646 . ?
O8 Na1 P3 102.39(15) 2_656 . ?
O7 Na1 P3 94.54(14) 4_576 . ?
O21 Na1 P3 86.10(15) . . ?
O8 Na1 P3 28.52(11) . . ?
O9 Na1 P3 29.03(10) . . ?
Na2 Na1 P3 74.53(9) 2_656 . ?
Na2 Na1 P3 74.47(9) . . ?
C6 Na1 P3 119.19(15) 4_576 . ?
O9 Na1 P3 22.63(12) 2_646 2_646 ?
O8 Na1 P3 130.31(16) 2_656 2_646 ?
O7 Na1 P3 62.04(12) 4_576 2_646 ?
O21 Na1 P3 104.77(15) . 2_646 ?
O8 Na1 P3 93.34(12) . 2_646 ?
O9 Na1 P3 131.16(13) . 2_646 ?
Na2 Na1 P3 111.97(10) 2_656 2_646 ?
Na2 Na1 P3 70.03(8) . 2_646 ?
C6 Na1 P3 51.75(13) 4_576 2_646 ?
P3 Na1 P3 117.40(9) . 2_646 ?
O9 Na1 Na1 53.88(12) 2_646 2_646 ?
O8 Na1 Na1 148.21(18) 2_656 2_646 ?
O7 Na1 Na1 66.67(13) 4_576 2_646 ?
O21 Na1 Na1 100.95(17) . 2_646 ?
O8 Na1 Na1 42.05(12) . 2_646 ?
O9 Na1 Na1 82.49(14) . 2_646 ?
Na2 Na1 Na1 97.99(12) 2_656 2_646 ?
Na2 Na1 Na1 53.69(8) . 2_646 ?
C6 Na1 Na1 79.86(15) 4_576 2_646 ?
P3 Na1 Na1 63.48(10) . 2_646 ?
P3 Na1 Na1 53.92(5) 2_646 2_646 ?
O21 Na2 O7 170.9(2) . 3_666 ?
O21 Na2 O8 82.05(19) . . ?
O7 Na2 O8 88.85(18) 3_666 . ?
O21 Na2 O23 85.8(3) . . ?
O7 Na2 O23 101.4(3) 3_666 . ?
O8 Na2 O23 141.4(3) . . ?
O21 Na2 O9 84.7(2) . 2_646 ?
O7 Na2 O9 94.94(19) 3_666 2_646 ?
O8 Na2 O9 85.96(19) . 2_646 ?
O23 Na2 O9 129.2(3) . 2_646 ?
O21 Na2 Na1 121.33(18) . 2_646 ?
O7 Na2 Na1 51.33(14) 3_666 2_646 ?
O8 Na2 Na1 50.46(13) . 2_646 ?
O23 Na2 Na1 152.7(2) . 2_646 ?
O9 Na2 Na1 62.79(14) 2_646 2_646 ?
O21 Na2 Na1 52.07(16) . . ?
O7 Na2 Na1 121.64(16) 3_666 . ?
O8 Na2 Na1 52.13(14) . . ?
O23 Na2 Na1 136.7(2) . . ?
O9 Na2 Na1 48.30(13) 2_646 . ?
Na1 Na2 Na1 70.53(7) 2_646 . ?
O21 Na2 H23 82.0 . . ?
O7 Na2 H23 103.0 3_666 . ?
O8 Na2 H23 123.2 . . ?
O23 Na2 H23 18.3 . . ?
O9 Na2 H23 145.4 2_646 . ?
Na1 Na2 H23 149.2 2_646 . ?
Na1 Na2 H23 133.6 . . ?
O8 P3 O9 114.3(3) . . ?
O8 P3 C10 107.5(3) . . ?
O9 P3 C10 107.5(3) . . ?
O8 P3 C4 110.9(3) . . ?
O9 P3 C4 110.1(3) . . ?
C10 P3 C4 106.1(3) . . ?
O8 P3 Na1 51.20(19) . . ?
O9 P3 Na1 65.4(2) . . ?
C10 P3 Na1 137.5(2) . . ?
C4 P3 Na1 115.8(2) . . ?
O8 P3 Na1 113.43(19) . 2_656 ?
O9 P3 Na1 35.99(18) . 2_656 ?
C10 P3 Na1 134.1(2) . 2_656 ?
C4 P3 Na1 78.1(2) . 2_656 ?
Na1 P3 Na1 65.32(6) . 2_656 ?
C5 C4 C6 119.4(6) . 3_676 ?
C5 C4 P3 120.3(5) . . ?
C6 C4 P3 120.2(5) 3_676 . ?
C4 C5 C6 123.9(6) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
O7 C6 C5 121.7(6) . . ?
O7 C6 C4 121.6(6) . 3_676 ?
C5 C6 C4 116.7(6) . 3_676 ?
O7 C6 Na1 47.4(3) . 4_575 ?
C5 C6 Na1 127.8(4) . 4_575 ?
C4 C6 Na1 94.1(4) 3_676 4_575 ?
C6 O7 Na2 119.3(4) . 3_666 ?
C6 O7 Na1 107.9(4) . 4_575 ?
Na2 O7 Na1 78.63(17) 3_666 4_575 ?
P3 O8 Na2 151.9(3) . . ?
P3 O8 Na1 128.5(3) . 2_646 ?
Na2 O8 Na1 79.31(16) . 2_646 ?
P3 O8 Na1 100.3(2) . . ?
Na2 O8 Na1 79.35(16) . . ?
Na1 O8 Na1 93.26(17) 2_646 . ?
P3 O9 Na1 121.4(3) . 2_656 ?
P3 O9 Na2 144.7(3) . 2_656 ?
Na1 O9 Na2 82.20(17) 2_656 2_656 ?
P3 O9 Na1 85.6(2) . . ?
Na1 O9 Na1 84.95(15) 2_656 . ?
Na2 O9 Na1 69.63(15) 2_656 . ?
C15 C10 C11 117.9(7) . . ?
C15 C10 P3 121.7(6) . . ?
C11 C10 P3 120.2(5) . . ?
C12 C11 C10 120.8(7) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.8(8) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.0(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.7(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 121.8(8) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
C22 O21 Na2 125.1(5) . . ?
C22 O21 Na1 120.2(6) . . ?
Na2 O21 Na1 79.78(18) . . ?
C22 O21 H21 109.5 . . ?
Na2 O21 H21 122.9 . . ?
Na1 O21 H21 87.5 . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 O23 Na2 130.9(8) . . ?
C24 O23 H23 109.5 . . ?
Na2 O23 H23 100.2 . . ?
O23 C24 H24A 109.5 . . ?
O23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O8 P3 C4 C5 -109.1(5) . . . . ?
O9 P3 C4 C5 123.4(5) . . . . ?
C10 P3 C4 C5 7.4(6) . . . . ?
Na1 P3 C4 C5 -165.0(4) . . . . ?
Na1 P3 C4 C5 140.1(5) 2_656 . . . ?
O8 P3 C4 C6 71.8(6) . . . 3_676 ?
O9 P3 C4 C6 -55.7(6) . . . 3_676 ?
C10 P3 C4 C6 -171.8(5) . . . 3_676 ?
Na1 P3 C4 C6 15.9(6) . . . 3_676 ?
Na1 P3 C4 C6 -39.0(5) 2_656 . . 3_676 ?
C6 C4 C5 C6 0.5(11) 3_676 . . . ?
P3 C4 C5 C6 -178.7(5) . . . . ?
C4 C5 C6 O7 -178.0(6) . . . . ?
C4 C5 C6 C4 -0.5(10) . . . 3_676 ?
C4 C5 C6 Na1 -119.8(6) . . . 4_575 ?
C5 C6 O7 Na2 27.5(8) . . . 3_666 ?
C4 C6 O7 Na2 -149.9(5) 3_676 . . 3_666 ?
Na1 C6 O7 Na2 -86.8(3) 4_575 . . 3_666 ?
C5 C6 O7 Na1 114.3(6) . . . 4_575 ?
C4 C6 O7 Na1 -63.1(6) 3_676 . . 4_575 ?
O9 P3 O8 Na2 104.9(6) . . . . ?
C10 P3 O8 Na2 -135.9(6) . . . . ?
C4 P3 O8 Na2 -20.3(7) . . . . ?
Na1 P3 O8 Na2 86.6(6) . . . . ?
Na1 P3 O8 Na2 65.4(7) 2_656 . . . ?
O9 P3 O8 Na1 -84.3(4) . . . 2_646 ?
C10 P3 O8 Na1 34.9(5) . . . 2_646 ?
C4 P3 O8 Na1 150.5(3) . . . 2_646 ?
Na1 P3 O8 Na1 -102.6(4) . . . 2_646 ?
Na1 P3 O8 Na1 -123.8(3) 2_656 . . 2_646 ?
O9 P3 O8 Na1 18.3(3) . . . . ?
C10 P3 O8 Na1 137.5(3) . . . . ?
C4 P3 O8 Na1 -106.9(3) . . . . ?
Na1 P3 O8 Na1 -21.2(2) 2_656 . . . ?
O8 P3 O9 Na1 -96.9(3) . . . 2_656 ?
C10 P3 O9 Na1 143.8(3) . . . 2_656 ?
C4 P3 O9 Na1 28.6(4) . . . 2_656 ?
Na1 P3 O9 Na1 -81.4(3) . . . 2_656 ?
O8 P3 O9 Na2 28.9(6) . . . 2_656 ?
C10 P3 O9 Na2 -90.3(5) . . . 2_656 ?
C4 P3 O9 Na2 154.5(5) . . . 2_656 ?
Na1 P3 O9 Na2 44.5(4) . . . 2_656 ?
Na1 P3 O9 Na2 125.9(7) 2_656 . . 2_656 ?
O8 P3 O9 Na1 -15.6(3) . . . . ?
C10 P3 O9 Na1 -134.9(2) . . . . ?
C4 P3 O9 Na1 110.0(3) . . . . ?
Na1 P3 O9 Na1 81.4(3) 2_656 . . . ?
O8 P3 C10 C15 -142.2(6) . . . . ?
O9 P3 C10 C15 -18.7(7) . . . . ?
C4 P3 C10 C15 99.1(6) . . . . ?
Na1 P3 C10 C15 -91.1(7) . . . . ?
Na1 P3 C10 C15 10.2(8) 2_656 . . . ?
O8 P3 C10 C11 32.8(7) . . . . ?
O9 P3 C10 C11 156.3(6) . . . . ?
C4 P3 C10 C11 -85.9(6) . . . . ?
Na1 P3 C10 C11 83.9(7) . . . . ?
Na1 P3 C10 C11 -174.8(4) 2_656 . . . ?
C15 C10 C11 C12 0.0(11) . . . . ?
P3 C10 C11 C12 -175.2(6) . . . . ?
C10 C11 C12 C13 0.6(12) . . . . ?
C11 C12 C13 C14 -1.1(13) . . . . ?
C12 C13 C14 C15 1.0(14) . . . . ?
C13 C14 C15 C10 -0.4(13) . . . . ?
C11 C10 C15 C14 -0.1(11) . . . . ?
P3 C10 C15 C14 175.1(7) . . . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.091



_exptl_crystal_recrystallization_method 
'diffusion of diethyl ether into a methanol solution of the compound'
