# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2005



data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Uday Maitra'
_publ_contact_author_address     
;
Department of Organic Chemistry
Indian Institute of Science
Bangalore
560012
INDIA
;

_publ_contact_author_email       MAITRA@ORGCHEM.IISC.ERNET.IN

_publ_section_title              
;
Micellar Aggregates and Hydrogels from Phosphonobile
Salts
;
loop_
_publ_author_name
'Uday Maitra'
'Ponnusamy Babu'
'Deepak Chopra'
'T.N. Gru Row'

data_babu_m
_database_code_depnum_ccdc_archive 'CCDC 240096'

_audit_creation_date             2005-05-31T09:56:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C24 H38 Na2 O14 P'
_chemical_formula_weight         627.49

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   9.408(9)
_cell_length_b                   11.050(10)
_cell_length_c                   31.83(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3309(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_number            23220
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5613
_reflns_number_gt                5313
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.1037P)^2^+1.3961P] 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_number_reflns         5613
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(14)
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.25
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
P1 P 0.12633(9) 1.62732(7) 0.31002(2) 0.0244(2) Uani 1 1 d . . .
O3 O 0.2928(3) 1.0183(2) 0.37447(8) 0.0382(6) Uani 1 1 d . . .
O4 O 0.2481(3) 1.5611(2) 0.28862(8) 0.0382(6) Uani 1 1 d . . .
O1 O 0.7162(3) 0.6370(2) 0.31627(7) 0.0361(6) Uani 1 1 d . . .
O6 O 0.1367(3) 1.7638(2) 0.30406(7) 0.0377(6) Uani 1 1 d . . .
O3W O 0.4595(3) 0.3952(2) 0.29140(8) 0.0405(6) Uani 1 1 d . . .
O5 O -0.0168(3) 1.5776(2) 0.29558(7) 0.0336(5) Uani 1 1 d . . .
O2W O 0.8381(3) 0.3668(2) 0.27640(8) 0.0416(6) Uani 1 1 d . . .
O2 O 0.7672(3) 1.0420(2) 0.38083(8) 0.0366(6) Uani 1 1 d . . .
O6W O 0.4672(3) 0.6414(2) 0.24353(8) 0.0407(6) Uani 1 1 d . . .
O5W O 0.6081(3) 0.3814(2) 0.19454(7) 0.0368(6) Uani 1 1 d . . .
O8W O 0.0279(3) 0.9706(3) 0.33578(9) 0.0467(7) Uani 1 1 d . . .
O1W O 0.6606(3) 0.2366(3) 0.33023(9) 0.0516(7) Uani 1 1 d . . .
O4W O 0.8499(3) 0.6219(3) 0.22452(9) 0.0547(7) Uani 1 1 d . . .
C13 C 0.3645(3) 1.1236(3) 0.43816(9) 0.0252(6) Uani 1 1 d . . .
C10 C 0.6075(4) 0.7788(3) 0.43863(10) 0.0287(7) Uani 1 1 d . . .
C14 C 0.5215(3) 1.1218(3) 0.42414(9) 0.0257(7) Uani 1 1 d . . .
H14 H 0.5208 1.1198 0.3934 0.031 Uiso 1 1 calc R . .
C8 C 0.6046(3) 1.0111(3) 0.43842(10) 0.0265(7) Uani 1 1 d . . .
H9 H 0.6023 1.01 0.4692 0.032 Uiso 1 1 calc R . .
C5 C 0.7642(4) 0.7832(3) 0.42344(11) 0.0304(7) Uani 1 1 d . . .
H6 H 0.8144 0.7164 0.4372 0.036 Uiso 1 1 calc R . .
C3 C 0.7061(4) 0.6465(3) 0.36131(10) 0.0300(7) Uani 1 1 d . . .
H4 H 0.7554 0.5776 0.3741 0.036 Uiso 1 1 calc R . .
C7 C 0.7602(4) 1.0160(3) 0.42519(11) 0.0308(7) Uani 1 1 d . . .
H8 H 0.8051 1.0834 0.4402 0.037 Uiso 1 1 calc R . .
C20 C 0.1775(4) 1.3046(3) 0.43565(11) 0.0333(8) Uani 1 1 d . . .
H18 H 0.1789 1.3032 0.4664 0.04 Uiso 1 1 calc R . .
C9 C 0.5312(3) 0.8948(3) 0.42300(9) 0.0253(7) Uani 1 1 d . . .
H10 H 0.5395 0.8947 0.3923 0.03 Uiso 1 1 calc R . .
C2 C 0.5526(4) 0.6443(3) 0.37457(11) 0.0323(7) Uani 1 1 d . . .
H3A H 0.5102 0.5675 0.3667 0.039 Uiso 1 1 calc R . .
H3B H 0.5011 0.7083 0.3603 0.039 Uiso 1 1 calc R . .
C12 C 0.2944(4) 1.0103(3) 0.41951(11) 0.0287(7) Uani 1 1 d . . .
H12 H 0.1961 1.006 0.4296 0.034 Uiso 1 1 calc R . .
C4 C 0.7755(4) 0.7628(3) 0.37617(10) 0.0298(7) Uani 1 1 d . . .
H5A H 0.7315 0.8305 0.3618 0.036 Uiso 1 1 calc R . .
H5B H 0.8751 0.7614 0.3684 0.036 Uiso 1 1 calc R . .
C11 C 0.3715(4) 0.8956(3) 0.43291(12) 0.0338(7) Uani 1 1 d . . .
H11A H 0.3275 0.827 0.419 0.041 Uiso 1 1 calc R . .
H11B H 0.3591 0.885 0.4629 0.041 Uiso 1 1 calc R . .
C19 C 0.6039(5) 0.7690(4) 0.48707(11) 0.0414(9) Uani 1 1 d . . .
H23A H 0.507 0.7644 0.4964 0.062 Uiso 1 1 calc R . .
H23B H 0.6485 0.8389 0.4991 0.062 Uiso 1 1 calc R . .
H23C H 0.6539 0.6975 0.4957 0.062 Uiso 1 1 calc R . .
C1 C 0.5413(4) 0.6615(3) 0.42149(11) 0.0321(8) Uani 1 1 d . . .
H2A H 0.5868 0.5933 0.4352 0.039 Uiso 1 1 calc R . .
H2B H 0.4416 0.66 0.4292 0.039 Uiso 1 1 calc R . .
C24 C 0.1425(4) 1.5951(3) 0.36561(10) 0.0317(7) Uani 1 1 d . . .
H21A H 0.2269 1.6351 0.3763 0.038 Uiso 1 1 calc R . .
H21B H 0.0611 1.629 0.3801 0.038 Uiso 1 1 calc R . .
C15 C 0.5766(4) 1.2466(3) 0.43665(12) 0.0337(8) Uani 1 1 d . . .
H15A H 0.6098 1.2467 0.4655 0.04 Uiso 1 1 calc R . .
H15B H 0.6538 1.2718 0.4184 0.04 Uiso 1 1 calc R . .
C23 C 0.1520(4) 1.4612(3) 0.37580(11) 0.0358(8) Uani 1 1 d . . .
H20A H 0.0695 1.4203 0.3643 0.043 Uiso 1 1 calc R . .
H20B H 0.2358 1.4276 0.3624 0.043 Uiso 1 1 calc R . .
C17 C 0.3191(3) 1.2487(3) 0.42091(10) 0.0270(7) Uani 1 1 d . . .
H17 H 0.3145 1.2419 0.3902 0.032 Uiso 1 1 calc R . .
C22 C 0.1595(4) 1.4368(3) 0.42265(11) 0.0345(8) Uani 1 1 d . . .
H19A H 0.0732 1.4675 0.4355 0.041 Uiso 1 1 calc R . .
H19B H 0.2383 1.4828 0.4341 0.041 Uiso 1 1 calc R . .
C6 C 0.8389(4) 0.9015(3) 0.43678(11) 0.0365(8) Uani 1 1 d . . .
H7A H 0.8523 0.9001 0.467 0.044 Uiso 1 1 calc R . .
H7B H 0.9323 0.9038 0.4239 0.044 Uiso 1 1 calc R . .
C18 C 0.3481(4) 1.1203(3) 0.48600(10) 0.0359(8) Uani 1 1 d . . .
H24A H 0.2498 1.1095 0.4931 0.054 Uiso 1 1 calc R . .
H24B H 0.3818 1.1951 0.4977 0.054 Uiso 1 1 calc R . .
H24C H 0.4026 1.0543 0.4972 0.054 Uiso 1 1 calc R . .
C16 C 0.4486(4) 1.3291(3) 0.43150(12) 0.0381(8) Uani 1 1 d . . .
H16A H 0.4653 1.3868 0.4091 0.046 Uiso 1 1 calc R . .
H16B H 0.4314 1.3736 0.4573 0.046 Uiso 1 1 calc R . .
O7W O 0.1969(5) 0.3951(6) 0.2300(2) 0.156(3) Uani 1 1 d . . .
C21 C 0.0496(4) 1.2295(4) 0.42199(15) 0.0510(11) Uani 1 1 d . . .
H22A H -0.0357 1.2759 0.4258 0.077 Uiso 1 1 calc R . .
H22B H 0.0446 1.1573 0.4387 0.077 Uiso 1 1 calc R . .
H22C H 0.0595 1.2079 0.3929 0.077 Uiso 1 1 calc R . .
Na1 Na 0.64745(15) 0.50165(13) 0.25694(4) 0.0378(3) Uani 1 1 d . . .
Na2 Na 0.40382(15) 0.29599(14) 0.22461(5) 0.0401(4) Uani 1 1 d . . .

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
P1 0.0215(4) 0.0243(4) 0.0273(4) 0.0010(3) 0.0012(3) 0.0006(3)
O3 0.0339(13) 0.0462(15) 0.0346(13) -0.0131(11) -0.0053(11) 0.0019(12)
O4 0.0299(13) 0.0426(14) 0.0420(14) -0.0003(11) 0.0057(11) 0.0035(11)
O1 0.0331(13) 0.0406(14) 0.0347(13) -0.0079(11) -0.0012(10) 0.0018(11)
O6 0.0444(15) 0.0296(12) 0.0390(13) 0.0031(10) 0.0043(11) -0.0020(12)
O3W 0.0418(15) 0.0411(15) 0.0387(13) -0.0018(11) 0.0023(11) 0.0042(12)
O5 0.0275(12) 0.0358(13) 0.0375(13) -0.0009(10) -0.0030(10) 0.0009(10)
O2W 0.0398(14) 0.0383(14) 0.0466(14) -0.0010(12) 0.0027(11) -0.0025(12)
O2 0.0303(13) 0.0357(13) 0.0437(14) 0.0100(11) 0.0054(11) 0.0013(11)
O6W 0.0332(14) 0.0397(13) 0.0491(14) 0.0070(12) 0.0004(11) 0.0006(12)
O5W 0.0328(13) 0.0418(14) 0.0358(12) 0.0017(11) 0.0043(10) -0.0007(11)
O8W 0.0339(14) 0.0555(17) 0.0506(16) -0.0014(13) 0.0020(12) 0.0010(13)
O1W 0.0459(17) 0.0620(18) 0.0468(15) 0.0126(14) -0.0037(12) 0.0023(14)
O4W 0.0488(17) 0.0683(19) 0.0470(15) 0.0025(15) -0.0050(13) -0.0088(16)
C13 0.0263(16) 0.0249(16) 0.0244(14) 0.0011(12) 0.0021(13) -0.0001(14)
C10 0.0290(18) 0.0283(17) 0.0287(16) 0.0041(13) 0.0011(13) -0.0017(14)
C14 0.0244(16) 0.0276(16) 0.0251(15) -0.0015(13) -0.0040(12) -0.0021(13)
C8 0.0264(17) 0.0274(16) 0.0257(15) -0.0002(13) -0.0028(13) -0.0039(14)
C5 0.0256(17) 0.0283(17) 0.0373(18) 0.0064(14) -0.0066(13) 0.0045(13)
C3 0.0283(17) 0.0284(17) 0.0333(17) 0.0014(14) 0.0010(14) 0.0069(14)
C7 0.0265(17) 0.0297(17) 0.0361(18) -0.0020(14) -0.0056(14) -0.0054(14)
C20 0.0373(19) 0.0333(18) 0.0292(16) 0.0043(14) 0.0068(14) 0.0074(15)
C9 0.0265(16) 0.0256(16) 0.0237(14) 0.0006(12) -0.0004(12) -0.0003(13)
C2 0.0283(18) 0.0264(17) 0.0420(18) -0.0007(14) -0.0012(14) -0.0039(14)
C12 0.0212(16) 0.0287(17) 0.0363(17) -0.0037(14) 0.0017(13) -0.0043(14)
C4 0.0221(17) 0.0307(17) 0.0366(18) 0.0010(14) 0.0028(13) 0.0011(14)
C11 0.0288(17) 0.0234(16) 0.0493(19) -0.0020(14) 0.0073(16) -0.0066(15)
C19 0.052(2) 0.040(2) 0.0320(18) 0.0096(15) 0.0003(16) 0.0045(18)
C1 0.0303(18) 0.0256(17) 0.0404(18) 0.0087(14) 0.0050(15) -0.0022(14)
C24 0.0326(18) 0.0339(18) 0.0285(16) 0.0011(13) -0.0034(14) 0.0055(15)
C15 0.0340(19) 0.0267(17) 0.0405(18) -0.0011(14) -0.0061(15) -0.0052(15)
C23 0.041(2) 0.0313(18) 0.0347(18) -0.0011(14) 0.0012(15) 0.0041(16)
C17 0.0277(18) 0.0265(16) 0.0266(15) -0.0001(13) 0.0044(13) 0.0007(14)
C22 0.038(2) 0.0343(18) 0.0318(17) 0.0009(14) 0.0034(15) 0.0079(15)
C6 0.0264(17) 0.043(2) 0.0399(18) 0.0015(16) -0.0086(14) -0.0013(15)
C18 0.042(2) 0.0379(19) 0.0280(16) 0.0024(14) 0.0027(14) 0.0051(17)
C16 0.040(2) 0.0264(18) 0.048(2) 0.0003(15) -0.0040(17) -0.0041(15)
O7W 0.086(3) 0.194(6) 0.188(5) -0.149(5) -0.084(3) 0.094(4)
C21 0.029(2) 0.046(2) 0.078(3) 0.010(2) 0.0109(19) 0.0066(17)
Na1 0.0316(8) 0.0370(7) 0.0447(8) -0.0055(6) -0.0002(6) 0.0016(6)
Na2 0.0342(8) 0.0404(8) 0.0456(8) -0.0046(6) -0.0007(6) 0.0020(6)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
P1 O4 1.520(3) . ?
P1 O6 1.523(3) . ?
P1 O5 1.525(3) . ?
P1 C24 1.812(4) . ?
O3 C12 1.437(4) . ?
O1 C3 1.441(4) . ?
O1 Na2 2.461(3) 4_655 ?
O1 Na1 2.494(3) . ?
O3W Na1 2.390(3) . ?
O3W Na2 2.449(3) . ?
O2W Na1 2.413(3) . ?
O2 C7 1.442(4) . ?
O6W Na2 2.328(3) 4_655 ?
O6W Na1 2.333(3) . ?
O5W Na2 2.345(3) . ?
O5W Na1 2.419(3) . ?
O4W Na1 2.541(4) . ?
C13 C18 1.531(4) . ?
C13 C12 1.534(5) . ?
C13 C14 1.543(5) . ?
C13 C17 1.548(4) . ?
C10 C1 1.539(5) . ?
C10 C19 1.546(5) . ?
C10 C9 1.551(5) . ?
C10 C5 1.551(5) . ?
C14 C8 1.521(5) . ?
C14 C15 1.527(5) . ?
C14 H14 0.98 . ?
C8 C7 1.524(5) . ?
C8 C9 1.539(4) . ?
C8 H9 0.98 . ?
C5 C4 1.525(5) . ?
C5 C6 1.544(5) . ?
C5 H6 0.98 . ?
C3 C2 1.505(5) . ?
C3 C4 1.517(5) . ?
C3 H4 0.98 . ?
C7 C6 1.512(5) . ?
C7 H8 0.98 . ?
C20 C21 1.525(6) . ?
C20 C22 1.528(5) . ?
C20 C17 1.541(5) . ?
C20 H18 0.98 . ?
C9 C11 1.535(5) . ?
C9 H10 0.98 . ?
C2 C1 1.509(5) . ?
C2 H3A 0.97 . ?
C2 H3B 0.97 . ?
C12 C11 1.521(5) . ?
C12 H12 0.98 . ?
C4 H5A 0.97 . ?
C4 H5B 0.97 . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C19 H23A 0.96 . ?
C19 H23B 0.96 . ?
C19 H23C 0.96 . ?
C1 H2A 0.97 . ?
C1 H2B 0.97 . ?
C24 C23 1.517(5) . ?
C24 H21A 0.97 . ?
C24 H21B 0.97 . ?
C15 C16 1.519(5) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C23 C22 1.517(5) . ?
C23 H20A 0.97 . ?
C23 H20B 0.97 . ?
C17 C16 1.545(5) . ?
C17 H17 0.98 . ?
C22 H19A 0.97 . ?
C22 H19B 0.97 . ?
C6 H7A 0.97 . ?
C6 H7B 0.97 . ?
C18 H24A 0.96 . ?
C18 H24B 0.96 . ?
C18 H24C 0.96 . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
O7W Na2 2.240(4) . ?
C21 H22A 0.96 . ?
C21 H22B 0.96 . ?
C21 H22C 0.96 . ?
Na1 Na2 3.340(4) 4_655 ?
Na1 Na2 3.388(3) . ?
Na2 O6W 2.328(3) 4_645 ?
Na2 O1 2.461(3) 4_645 ?
Na2 Na1 3.340(4) 4_645 ?

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
O4 P1 O6 111.85(16) . . ?
O4 P1 O5 110.90(15) . . ?
O6 P1 O5 112.05(15) . . ?
O4 P1 C24 106.25(16) . . ?
O6 P1 C24 108.14(15) . . ?
O5 P1 C24 107.34(16) . . ?
C3 O1 Na2 116.34(19) . 4_655 ?
C3 O1 Na1 141.3(2) . . ?
Na2 O1 Na1 84.75(11) 4_655 . ?
Na1 O3W Na2 88.86(11) . . ?
Na2 O6W Na1 91.56(12) 4_655 . ?
Na2 O5W Na1 90.65(10) . . ?
C18 C13 C12 108.8(3) . . ?
C18 C13 C14 112.5(3) . . ?
C12 C13 C14 106.8(3) . . ?
C18 C13 C17 110.3(3) . . ?
C12 C13 C17 118.3(3) . . ?
C14 C13 C17 100.0(2) . . ?
C1 C10 C19 106.6(3) . . ?
C1 C10 C9 113.3(3) . . ?
C19 C10 C9 111.6(3) . . ?
C1 C10 C5 107.5(3) . . ?
C19 C10 C5 109.5(3) . . ?
C9 C10 C5 108.3(3) . . ?
C8 C14 C15 118.3(3) . . ?
C8 C14 C13 114.6(3) . . ?
C15 C14 C13 103.8(3) . . ?
C8 C14 H14 106.5 . . ?
C15 C14 H14 106.5 . . ?
C13 C14 H14 106.5 . . ?
C14 C8 C7 112.5(3) . . ?
C14 C8 C9 110.2(3) . . ?
C7 C8 C9 111.8(3) . . ?
C14 C8 H9 107.3 . . ?
C7 C8 H9 107.3 . . ?
C9 C8 H9 107.3 . . ?
C4 C5 C6 111.4(3) . . ?
C4 C5 C10 111.7(3) . . ?
C6 C5 C10 111.9(3) . . ?
C4 C5 H6 107.2 . . ?
C6 C5 H6 107.2 . . ?
C10 C5 H6 107.2 . . ?
O1 C3 C2 109.9(3) . . ?
O1 C3 C4 110.1(3) . . ?
C2 C3 C4 109.8(3) . . ?
O1 C3 H4 109 . . ?
C2 C3 H4 109 . . ?
C4 C3 H4 109 . . ?
O2 C7 C6 112.5(3) . . ?
O2 C7 C8 108.8(3) . . ?
C6 C7 C8 111.9(3) . . ?
O2 C7 H8 107.8 . . ?
C6 C7 H8 107.8 . . ?
C8 C7 H8 107.8 . . ?
C21 C20 C22 110.8(3) . . ?
C21 C20 C17 112.2(3) . . ?
C22 C20 C17 113.4(3) . . ?
C21 C20 H18 106.7 . . ?
C22 C20 H18 106.7 . . ?
C17 C20 H18 106.7 . . ?
C11 C9 C8 111.6(3) . . ?
C11 C9 C10 113.1(3) . . ?
C8 C9 C10 112.3(3) . . ?
C11 C9 H10 106.4 . . ?
C8 C9 H10 106.4 . . ?
C10 C9 H10 106.4 . . ?
C3 C2 C1 110.1(3) . . ?
C3 C2 H3A 109.6 . . ?
C1 C2 H3A 109.6 . . ?
C3 C2 H3B 109.6 . . ?
C1 C2 H3B 109.6 . . ?
H3A C2 H3B 108.2 . . ?
O3 C12 C11 109.7(3) . . ?
O3 C12 C13 109.9(3) . . ?
C11 C12 C13 111.5(3) . . ?
O3 C12 H12 108.6 . . ?
C11 C12 H12 108.6 . . ?
C13 C12 H12 108.6 . . ?
C3 C4 C5 113.8(3) . . ?
C3 C4 H5A 108.8 . . ?
C5 C4 H5A 108.8 . . ?
C3 C4 H5B 108.8 . . ?
C5 C4 H5B 108.8 . . ?
H5A C4 H5B 107.7 . . ?
C12 C11 C9 114.4(3) . . ?
C12 C11 H11A 108.7 . . ?
C9 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C10 C19 H23A 109.5 . . ?
C10 C19 H23B 109.5 . . ?
H23A C19 H23B 109.5 . . ?
C10 C19 H23C 109.5 . . ?
H23A C19 H23C 109.5 . . ?
H23B C19 H23C 109.5 . . ?
C2 C1 C10 115.4(3) . . ?
C2 C1 H2A 108.4 . . ?
C10 C1 H2A 108.4 . . ?
C2 C1 H2B 108.4 . . ?
C10 C1 H2B 108.4 . . ?
H2A C1 H2B 107.5 . . ?
C23 C24 P1 113.9(2) . . ?
C23 C24 H21A 108.8 . . ?
P1 C24 H21A 108.8 . . ?
C23 C24 H21B 108.8 . . ?
P1 C24 H21B 108.8 . . ?
H21A C24 H21B 107.7 . . ?
C16 C15 C14 104.2(3) . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C22 C23 C24 112.7(3) . . ?
C22 C23 H20A 109.1 . . ?
C24 C23 H20A 109.1 . . ?
C22 C23 H20B 109.1 . . ?
C24 C23 H20B 109.1 . . ?
H20A C23 H20B 107.8 . . ?
C20 C17 C16 112.6(3) . . ?
C20 C17 C13 119.2(3) . . ?
C16 C17 C13 102.6(3) . . ?
C20 C17 H17 107.2 . . ?
C16 C17 H17 107.2 . . ?
C13 C17 H17 107.2 . . ?
C23 C22 C20 116.2(3) . . ?
C23 C22 H19A 108.2 . . ?
C20 C22 H19A 108.2 . . ?
C23 C22 H19B 108.2 . . ?
C20 C22 H19B 108.2 . . ?
H19A C22 H19B 107.4 . . ?
C7 C6 C5 114.7(3) . . ?
C7 C6 H7A 108.6 . . ?
C5 C6 H7A 108.6 . . ?
C7 C6 H7B 108.6 . . ?
C5 C6 H7B 108.6 . . ?
H7A C6 H7B 107.6 . . ?
C13 C18 H24A 109.5 . . ?
C13 C18 H24B 109.5 . . ?
H24A C18 H24B 109.5 . . ?
C13 C18 H24C 109.5 . . ?
H24A C18 H24C 109.5 . . ?
H24B C18 H24C 109.5 . . ?
C15 C16 C17 107.7(3) . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C20 C21 H22A 109.5 . . ?
C20 C21 H22B 109.5 . . ?
H22A C21 H22B 109.5 . . ?
C20 C21 H22C 109.5 . . ?
H22A C21 H22C 109.5 . . ?
H22B C21 H22C 109.5 . . ?
O6W Na1 O3W 82.66(12) . . ?
O6W Na1 O2W 174.97(11) . . ?
O3W Na1 O2W 97.37(12) . . ?
O6W Na1 O5W 95.86(11) . . ?
O3W Na1 O5W 89.61(11) . . ?
O2W Na1 O5W 89.16(11) . . ?
O6W Na1 O1 86.00(11) . . ?
O3W Na1 O1 98.01(11) . . ?
O2W Na1 O1 89.02(11) . . ?
O5W Na1 O1 172.33(11) . . ?
O6W Na1 O4W 97.14(13) . . ?
O3W Na1 O4W 176.46(11) . . ?
O2W Na1 O4W 82.52(12) . . ?
O5W Na1 O4W 93.92(11) . . ?
O1 Na1 O4W 78.45(11) . . ?
O6W Na1 Na2 44.16(8) . 4_655 ?
O3W Na1 Na2 106.97(9) . 4_655 ?
O2W Na1 Na2 131.56(9) . 4_655 ?
O5W Na1 Na2 131.10(9) . 4_655 ?
O1 Na1 Na2 47.20(7) . 4_655 ?
O4W Na1 Na2 70.76(10) . 4_655 ?
O6W Na1 Na2 84.07(11) . . ?
O3W Na1 Na2 46.28(8) . . ?
O2W Na1 Na2 99.61(11) . . ?
O5W Na1 Na2 43.80(7) . . ?
O1 Na1 Na2 143.87(9) . . ?
O4W Na1 Na2 137.25(10) . . ?
Na2 Na1 Na2 127.51(6) 4_655 . ?
O7W Na2 O6W 141.1(2) . 4_645 ?
O7W Na2 O5W 123.1(2) . . ?
O6W Na2 O5W 92.63(12) 4_645 . ?
O7W Na2 O3W 84.33(13) . . ?
O6W Na2 O3W 80.71(11) 4_645 . ?
O5W Na2 O3W 89.95(11) . . ?
O7W Na2 O1 89.45(15) . 4_645 ?
O6W Na2 O1 86.88(12) 4_645 4_645 ?
O5W Na2 O1 116.57(11) . 4_645 ?
O3W Na2 O1 151.27(11) . 4_645 ?
O7W Na2 Na1 109.7(2) . 4_645 ?
O6W Na2 Na1 44.28(8) 4_645 4_645 ?
O5W Na2 Na1 125.58(9) . 4_645 ?
O3W Na2 Na1 108.30(9) . 4_645 ?
O1 Na2 Na1 48.04(8) 4_645 4_645 ?
O7W Na2 Na1 103.72(16) . . ?
O6W Na2 Na1 90.41(10) 4_645 . ?
O5W Na2 Na1 45.56(8) . . ?
O3W Na2 Na1 44.87(7) . . ?
O1 Na2 Na1 161.82(9) 4_645 . ?
Na1 Na2 Na1 134.22(6) 4_645 . ?

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
C18 C13 C14 C8 59.7(4) . . . . ?
C12 C13 C14 C8 -59.7(3) . . . . ?
C17 C13 C14 C8 176.6(2) . . . . ?
C18 C13 C14 C15 -70.8(3) . . . . ?
C12 C13 C14 C15 169.9(3) . . . . ?
C17 C13 C14 C15 46.2(3) . . . . ?
C15 C14 C8 C7 -54.9(4) . . . . ?
C13 C14 C8 C7 -177.8(3) . . . . ?
C15 C14 C8 C9 179.5(3) . . . . ?
C13 C14 C8 C9 56.6(3) . . . . ?
C1 C10 C5 C4 51.1(3) . . . . ?
C19 C10 C5 C4 166.5(3) . . . . ?
C9 C10 C5 C4 -71.6(3) . . . . ?
C1 C10 C5 C6 176.7(3) . . . . ?
C19 C10 C5 C6 -67.9(4) . . . . ?
C9 C10 C5 C6 54.0(3) . . . . ?
Na2 O1 C3 C2 59.2(3) 4_655 . . . ?
Na1 O1 C3 C2 -57.9(4) . . . . ?
Na2 O1 C3 C4 -62.0(3) 4_655 . . . ?
Na1 O1 C3 C4 -179.0(2) . . . . ?
C14 C8 C7 O2 -50.9(3) . . . . ?
C9 C8 C7 O2 73.8(3) . . . . ?
C14 C8 C7 C6 -175.8(3) . . . . ?
C9 C8 C7 C6 -51.1(4) . . . . ?
C14 C8 C9 C11 -48.9(3) . . . . ?
C7 C8 C9 C11 -174.8(3) . . . . ?
C14 C8 C9 C10 -177.1(3) . . . . ?
C7 C8 C9 C10 56.9(3) . . . . ?
C1 C10 C9 C11 55.9(4) . . . . ?
C19 C10 C9 C11 -64.3(4) . . . . ?
C5 C10 C9 C11 175.1(3) . . . . ?
C1 C10 C9 C8 -176.6(3) . . . . ?
C19 C10 C9 C8 63.1(4) . . . . ?
C5 C10 C9 C8 -57.5(3) . . . . ?
O1 C3 C2 C1 -176.8(3) . . . . ?
C4 C3 C2 C1 -55.4(4) . . . . ?
C18 C13 C12 O3 173.0(3) . . . . ?
C14 C13 C12 O3 -65.3(3) . . . . ?
C17 C13 C12 O3 46.2(4) . . . . ?
C18 C13 C12 C11 -65.2(3) . . . . ?
C14 C13 C12 C11 56.5(3) . . . . ?
C17 C13 C12 C11 168.0(3) . . . . ?
O1 C3 C4 C5 177.5(3) . . . . ?
C2 C3 C4 C5 56.3(4) . . . . ?
C6 C5 C4 C3 179.0(3) . . . . ?
C10 C5 C4 C3 -55.1(4) . . . . ?
O3 C12 C11 C9 67.1(4) . . . . ?
C13 C12 C11 C9 -54.8(4) . . . . ?
C8 C9 C11 C12 49.9(4) . . . . ?
C10 C9 C11 C12 177.7(3) . . . . ?
C3 C2 C1 C10 58.0(4) . . . . ?
C19 C10 C1 C2 -171.9(3) . . . . ?
C9 C10 C1 C2 65.0(4) . . . . ?
C5 C10 C1 C2 -54.5(4) . . . . ?
O4 P1 C24 C23 -52.8(3) . . . . ?
O6 P1 C24 C23 -173.0(3) . . . . ?
O5 P1 C24 C23 65.9(3) . . . . ?
C8 C14 C15 C16 -160.8(3) . . . . ?
C13 C14 C15 C16 -32.6(3) . . . . ?
P1 C24 C23 C22 -177.7(3) . . . . ?
C21 C20 C17 C16 175.5(3) . . . . ?
C22 C20 C17 C16 49.0(4) . . . . ?
C21 C20 C17 C13 -64.2(4) . . . . ?
C22 C20 C17 C13 169.3(3) . . . . ?
C18 C13 C17 C20 -47.9(4) . . . . ?
C12 C13 C17 C20 78.2(4) . . . . ?
C14 C13 C17 C20 -166.6(3) . . . . ?
C18 C13 C17 C16 77.4(3) . . . . ?
C12 C13 C17 C16 -156.6(3) . . . . ?
C14 C13 C17 C16 -41.3(3) . . . . ?
C24 C23 C22 C20 -176.7(3) . . . . ?
C21 C20 C22 C23 -63.3(4) . . . . ?
C17 C20 C22 C23 63.9(4) . . . . ?
O2 C7 C6 C5 -73.4(4) . . . . ?
C8 C7 C6 C5 49.5(4) . . . . ?
C4 C5 C6 C7 73.8(4) . . . . ?
C10 C5 C6 C7 -52.0(4) . . . . ?
C14 C15 C16 C17 6.0(4) . . . . ?
C20 C17 C16 C15 151.9(3) . . . . ?
C13 C17 C16 C15 22.4(4) . . . . ?
Na2 O6W Na1 O3W 123.71(12) 4_655 . . . ?
Na2 O6W Na1 O2W 33.1(13) 4_655 . . . ?
Na2 O6W Na1 O5W -147.45(10) 4_655 . . . ?
Na2 O6W Na1 O1 25.09(10) 4_655 . . . ?
Na2 O6W Na1 O4W -52.73(12) 4_655 . . . ?
Na2 O6W Na1 Na2 170.30(8) 4_655 . . . ?
Na2 O3W Na1 O6W 88.80(11) . . . . ?
Na2 O3W Na1 O2W -96.27(11) . . . . ?
Na2 O3W Na1 O5W -7.17(10) . . . . ?
Na2 O3W Na1 O1 173.68(9) . . . . ?
Na2 O3W Na1 O4W 175.7(19) . . . . ?
Na2 O3W Na1 Na2 126.09(7) . . . 4_655 ?
Na2 O5W Na1 O6W -75.09(12) . . . . ?
Na2 O5W Na1 O3W 7.48(10) . . . . ?
Na2 O5W Na1 O2W 104.86(12) . . . . ?
Na2 O5W Na1 O1 -178.8(8) . . . . ?
Na2 O5W Na1 O4W -172.69(10) . . . . ?
Na2 O5W Na1 Na2 -104.93(11) . . . 4_655 ?
C3 O1 Na1 O6W 103.0(3) . . . . ?
Na2 O1 Na1 O6W -23.74(9) 4_655 . . . ?
C3 O1 Na1 O3W 21.0(3) . . . . ?
Na2 O1 Na1 O3W -105.74(11) 4_655 . . . ?
C3 O1 Na1 O2W -76.3(3) . . . . ?
Na2 O1 Na1 O2W 156.95(10) 4_655 . . . ?
C3 O1 Na1 O5W -152.6(7) . . . . ?
Na2 O1 Na1 O5W 80.6(8) 4_655 . . . ?
C3 O1 Na1 O4W -158.9(3) . . . . ?
Na2 O1 Na1 O4W 74.39(11) 4_655 . . . ?
C3 O1 Na1 Na2 126.7(3) . . . 4_655 ?
C3 O1 Na1 Na2 28.7(4) . . . . ?
Na2 O1 Na1 Na2 -97.99(14) 4_655 . . . ?
Na1 O5W Na2 O7W 75.89(18) . . . . ?
Na1 O5W Na2 O6W -88.00(12) . . . 4_645 ?
Na1 O5W Na2 O3W -7.30(10) . . . . ?
Na1 O5W Na2 O1 -175.82(10) . . . 4_645 ?
Na1 O5W Na2 Na1 -119.97(9) . . . 4_645 ?
Na1 O3W Na2 O7W -115.9(2) . . . . ?
Na1 O3W Na2 O6W 100.06(12) . . . 4_645 ?
Na1 O3W Na2 O5W 7.39(10) . . . . ?
Na1 O3W Na2 O1 165.66(19) . . . 4_645 ?
Na1 O3W Na2 Na1 135.16(7) . . . 4_645 ?
O6W Na1 Na2 O7W -18.4(2) . . . . ?
O3W Na1 Na2 O7W 67.1(2) . . . . ?
O2W Na1 Na2 O7W 158.1(2) . . . . ?
O5W Na1 Na2 O7W -123.3(2) . . . . ?
O1 Na1 Na2 O7W 56.4(2) . . . . ?
O4W Na1 Na2 O7W -112.5(2) . . . . ?
Na2 Na1 Na2 O7W -9.9(2) 4_655 . . . ?
O6W Na1 Na2 O6W -161.84(5) . . . 4_645 ?
O3W Na1 Na2 O6W -76.34(12) . . . 4_645 ?
O2W Na1 Na2 O6W 14.70(11) . . . 4_645 ?
O5W Na1 Na2 O6W 93.28(13) . . . 4_645 ?
O1 Na1 Na2 O6W -86.98(16) . . . 4_645 ?
O4W Na1 Na2 O6W 104.05(16) . . . 4_645 ?
Na2 Na1 Na2 O6W -153.33(10) 4_655 . . 4_645 ?
O6W Na1 Na2 O5W 104.88(12) . . . . ?
O3W Na1 Na2 O5W -169.62(14) . . . . ?
O2W Na1 Na2 O5W -78.58(12) . . . . ?
O1 Na1 Na2 O5W 179.74(17) . . . . ?
O4W Na1 Na2 O5W 10.77(15) . . . . ?
Na2 Na1 Na2 O5W 113.39(11) 4_655 . . . ?
O6W Na1 Na2 O3W -85.50(12) . . . . ?
O2W Na1 Na2 O3W 91.04(12) . . . . ?
O5W Na1 Na2 O3W 169.62(14) . . . . ?
O1 Na1 Na2 O3W -10.65(16) . . . . ?
O4W Na1 Na2 O3W -179.61(17) . . . . ?
Na2 Na1 Na2 O3W -76.99(11) 4_655 . . . ?
O6W Na1 Na2 O1 116.9(3) . . . 4_645 ?
O3W Na1 Na2 O1 -157.6(3) . . . 4_645 ?
O2W Na1 Na2 O1 -66.5(3) . . . 4_645 ?
O5W Na1 Na2 O1 12.0(3) . . . 4_645 ?
O1 Na1 Na2 O1 -168.2(3) . . . 4_645 ?
O4W Na1 Na2 O1 22.8(3) . . . 4_645 ?
Na2 Na1 Na2 O1 125.4(3) 4_655 . . 4_645 ?
O6W Na1 Na2 Na1 -154.60(10) . . . 4_645 ?
O3W Na1 Na2 Na1 -69.10(12) . . . 4_645 ?
O2W Na1 Na2 Na1 21.94(10) . . . 4_645 ?
O5W Na1 Na2 Na1 100.52(12) . . . 4_645 ?
O1 Na1 Na2 Na1 -79.74(17) . . . 4_645 ?
O4W Na1 Na2 Na1 111.30(15) . . . 4_645 ?
Na2 Na1 Na2 Na1 -146.09(10) 4_655 . . 4_645 ?