# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_SP
_database_code_depnum_ccdc_archive 'CCDC 1470809'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C18 H25 Na O12), 1.042(C4 H10 O), H2 O, 1.958(O)
;
_chemical_formula_sum            'C40.17 H62.43 Na2 O28'
_chemical_formula_weight         1039.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   6.60580(10)
_cell_length_b                   24.8860(4)
_cell_length_c                   14.6272(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.224(7)
_cell_angle_gamma                90
_cell_volume                     2350.08(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    13750
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      71.98

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1099
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.229
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            14173
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         72.215
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_point_group_measured_fraction_full 0.777
_reflns_number_total             6889
_reflns_number_gt                6567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_max     0.543
_reflns_Friedel_fraction_full    0.580

_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       'Rigaku RAPID AUTO'
_computing_cell_refinement       'Rigaku RAPID AUTO'
_computing_data_reduction        'Rigaku RAPID AUTO'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0967P)²+1.5687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2224 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6889
_refine_ls_number_parameters     702
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.063
_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
O1 O -0.1785(5) 0.17010(13) 0.4285(2) 0.0222(7) Uani 1 1 d . . . . .
C1 C -0.2704(8) 0.19441(19) 0.3422(3) 0.0230(10) Uani 1 1 d . . . . .
H1 H -0.1689 0.1932 0.3003 0.028 Uiso 1 1 calc R U . . .
C2 C -0.4678(8) 0.16532(18) 0.2936(3) 0.0221(10) Uani 1 1 d . . . . .
H2 H -0.5378 0.1858 0.2368 0.026 Uiso 1 1 calc R U . . .
C3 C -0.6149(8) 0.15842(19) 0.3603(3) 0.0208(9) Uani 1 1 d . . . . .
H3 H -0.6618 0.1947 0.3767 0.025 Uiso 1 1 calc R U . . .
C4 C -0.5007(7) 0.13115(19) 0.4487(3) 0.0199(9) Uani 1 1 d . . . . .
H4 H -0.4481 0.0957 0.4315 0.024 Uiso 1 1 calc R U . . .
C5 C -0.3153(8) 0.16595(18) 0.4933(3) 0.0209(10) Uani 1 1 d . . . . .
H5 H -0.3645 0.2026 0.5065 0.025 Uiso 1 1 calc R U . . .
C6 C -0.1836(8) 0.1426(2) 0.5822(3) 0.0242(10) Uani 1 1 d . . . . .
H6 H -0.0591 0.1652 0.6029 0.029 Uiso 1 1 calc R U . . .
H6A H -0.2637 0.1428 0.6323 0.029 Uiso 1 1 calc R U . . .
O2 O -0.3246(6) 0.24895(13) 0.3533(3) 0.0267(8) Uani 1 1 d . . . . .
O3 O -0.7926(6) 0.12729(15) 0.3186(2) 0.0278(8) Uani 1 1 d . . . . .
H3A H -0.8413 0.1388 0.2644 0.042 Uiso 1 1 calc R U . . .
O4 O -0.6373(5) 0.12193(14) 0.5105(2) 0.0241(7) Uani 1 1 d . . . . .
H4A H -0.5959 0.0953 0.5446 0.036 Uiso 1 1 calc R U . . .
O5 O -0.1217(5) 0.08902(14) 0.5676(2) 0.0234(7) Uani 1 1 d . . . . .
H5A H -0.2228 0.0682 0.5652 0.035 Uiso 1 1 calc R U . . .
C7 C -0.1628(8) 0.2858(2) 0.3659(3) 0.0254(10) Uani 1 1 d . . . . .
C8 C -0.2185(8) 0.3394(2) 0.3537(3) 0.0223(10) Uani 1 1 d . . . . .
H8 H -0.3606 0.3493 0.3397 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0651(8) 0.37895(19) 0.3619(3) 0.0220(10) Uani 1 1 d . . . . .
H9 H -0.1028 0.4157 0.3529 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1404(8) 0.3644(2) 0.3830(3) 0.0256(10) Uani 1 1 d . . . . .
C11 C 0.1961(9) 0.3109(2) 0.3977(4) 0.0370(13) Uani 1 1 d . . . . .
H11 H 0.3381 0.3010 0.4130 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0437(10) 0.2718(2) 0.3899(5) 0.0384(13) Uani 1 1 d . . . . .
H12 H 0.0817 0.2352 0.4012 0.046 Uiso 1 1 calc R U . . .
O6 O 0.2003(5) 0.46648(13) 0.4819(2) 0.0218(7) Uani 1 1 d . . . . .
C13 C 0.2678(8) 0.45512(19) 0.3990(3) 0.0223(10) Uani 1 1 d . . . . .
H13 H 0.1583 0.4667 0.3443 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4700(7) 0.48461(19) 0.3956(3) 0.0202(9) Uani 1 1 d . . . . .
H14 H 0.5200 0.4712 0.3398 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6345(8) 0.47015(19) 0.4836(3) 0.0220(10) Uani 1 1 d . . . . .
H15 H 0.6778 0.4319 0.4789 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5531(8) 0.47718(19) 0.5728(3) 0.0231(10) Uani 1 1 d . . . . .
H16 H 0.5437 0.5164 0.5865 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3421(7) 0.4512(2) 0.5666(3) 0.0213(10) Uani 1 1 d . . . . .
H17 H 0.3591 0.4112 0.5671 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2420(8) 0.4672(2) 0.6462(3) 0.0260(10) Uani 1 1 d . . . . .
H18 H 0.1093 0.4476 0.6402 0.031 Uiso 1 1 calc R U . . .
H18A H 0.3332 0.4562 0.7060 0.031 Uiso 1 1 calc R U . . .
O7 O 0.3078(5) 0.39933(13) 0.3901(2) 0.0245(7) Uani 1 1 d . . . . .
O8 O 0.4367(5) 0.53992(13) 0.3846(2) 0.0201(7) Uani 1 1 d . . . . .
H45 H 0.3299 0.5485 0.4037 0.030 Uiso 1 1 calc R U . . .
O9 O 0.8110(5) 0.50415(14) 0.4897(2) 0.0255(7) Uani 1 1 d . . . . .
O10 O 0.6980(6) 0.45224(16) 0.6469(2) 0.0308(8) Uani 1 1 d . . . . .
H10 H 0.7977 0.4400 0.6260 0.046 Uiso 1 1 calc R U . . .
O11 O 0.2033(5) 0.52352(15) 0.6486(2) 0.0281(8) Uani 1 1 d . . . . .
H11A H 0.3057 0.5388 0.6825 0.042 Uiso 1 1 calc R U . . .
O12 O 0.7256(5) 0.22434(14) 0.0230(2) 0.0232(7) Uani 1 1 d . . . . .
C19 C 0.8574(8) 0.2402(2) 0.1082(3) 0.0245(10) Uani 1 1 d . . . . .
H19 H 0.7886 0.2313 0.1610 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0684(8) 0.21196(19) 0.1248(3) 0.0233(10) Uani 1 1 d . . . . .
H20 H 1.1608 0.2285 0.1807 0.028 Uiso 1 1 calc R U . . .
C21 C 1.1627(8) 0.2221(2) 0.0392(3) 0.0255(10) Uani 1 1 d . . . . .
H21 H 1.1953 0.2612 0.0366 0.031 Uiso 1 1 calc R U . . .
C22 C 1.0182(8) 0.2064(2) -0.0511(3) 0.0267(11) Uani 1 1 d . . . . .
H22 H 0.9994 0.1665 -0.0513 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8083(8) 0.2325(2) -0.0604(3) 0.0247(10) Uani 1 1 d . . . . .
H23 H 0.8223 0.2720 -0.0706 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6423(8) 0.2095(2) -0.1410(3) 0.0276(11) Uani 1 1 d . . . . .
H24 H 0.5140 0.2311 -0.1479 0.033 Uiso 1 1 calc R U . . .
H24A H 0.6917 0.2122 -0.2002 0.033 Uiso 1 1 calc R U . . .
O13 O 0.5976(6) 0.15491(15) -0.1245(2) 0.0287(8) Uani 1 1 d . . . . .
H13A H 0.6451 0.1351 -0.1614 0.043 Uiso 1 1 calc R U . . .
O14 O 0.8972(6) 0.29630(14) 0.1092(2) 0.0272(8) Uani 1 1 d . . . . .
O15 O 1.0423(5) 0.15746(13) 0.1437(2) 0.0213(7) Uani 1 1 d . . . . .
H15A H 1.0846 0.1386 0.1039 0.032 Uiso 1 1 calc R U . . .
O16 O 1.3521(5) 0.19230(15) 0.0519(2) 0.0279(8) Uani 1 1 d . . . . .
H16A H 1.4412 0.2105 0.0322 0.042 Uiso 1 1 calc R U . . .
O17 O 1.1020(6) 0.22085(19) -0.1301(3) 0.0386(10) Uani 1 1 d . . . . .
H17A H 1.2184 0.2063 -0.1257 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7322(8) 0.3308(2) 0.1089(3) 0.0269(11) Uani 1 1 d . . . . .
C26 C 0.5474(8) 0.3169(2) 0.1323(3) 0.0246(10) Uani 1 1 d . . . . .
H26 H 0.5230 0.2807 0.1473 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3963(8) 0.3558(2) 0.1340(3) 0.0256(10) Uani 1 1 d . . . . .
H27 H 0.2702 0.3460 0.1509 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4291(8) 0.4081(2) 0.1112(4) 0.0289(11) Uani 1 1 d . . . . .
C29 C 0.6144(10) 0.4219(2) 0.0872(5) 0.0468(16) Uani 1 1 d . . . . .
H29 H 0.6371 0.4579 0.0704 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7665(10) 0.3837(2) 0.0872(5) 0.0418(15) Uani 1 1 d . . . . .
H30 H 0.8945 0.3938 0.0723 0.050 Uiso 1 1 calc R U . . .
O18 O 0.3569(5) 0.52322(13) 0.0414(2) 0.0203(7) Uani 1 1 d . . . . .
C31 C 0.3323(8) 0.49904(19) 0.1263(3) 0.0224(10) Uani 1 1 d . . . . .
H31 H 0.4680 0.5007 0.1721 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1666(8) 0.52708(19) 0.1700(3) 0.0214(10) Uani 1 1 d . . . . .
H32 H 0.1279 0.5023 0.2174 0.026 Uiso 1 1 calc R U . . .
C33 C -0.0276(8) 0.5399(2) 0.0970(3) 0.0218(10) Uani 1 1 d . . . . .
H33 H -0.1030 0.5054 0.0783 0.026 Uiso 1 1 calc R U . . .
C34 C 0.0242(7) 0.56496(18) 0.0103(3) 0.0185(9) Uani 1 1 d . . . . .
H34 H 0.0996 0.5995 0.0286 0.022 Uiso 1 1 calc R U . . .
C35 C 0.1672(7) 0.52719(19) -0.0283(3) 0.0196(9) Uani 1 1 d . . . . .
H35 H 0.1015 0.4909 -0.0397 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2190(8) 0.5482(2) -0.1181(3) 0.0231(10) Uani 1 1 d . . . . .
H36 H 0.3248 0.5247 -0.1364 0.028 Uiso 1 1 calc R U . . .
H36A H 0.0933 0.5471 -0.1688 0.028 Uiso 1 1 calc R U . . .
O19 O 0.2725(5) 0.44434(13) 0.1127(2) 0.0267(7) Uani 1 1 d . . . . .
O20 O 0.2549(5) 0.57428(14) 0.2169(2) 0.0249(7) Uani 1 1 d . . . . .
H20A H 0.3070 0.5670 0.2730 0.037 Uiso 1 1 calc R U . . .
O21 O -0.1640(6) 0.57529(17) 0.1301(2) 0.0338(9) Uani 1 1 d . . . . .
H21A H -0.1131 0.5837 0.1859 0.051 Uiso 1 1 calc R U . . .
O22 O -0.1624(5) 0.57665(14) -0.0558(2) 0.0196(7) Uani 1 1 d . . . . .
O23 O 0.2958(5) 0.60224(13) -0.1071(2) 0.0228(7) Uani 1 1 d . . . . .
H23A H 0.1962 0.6236 -0.1099 0.034 Uiso 1 1 calc R U . . .
Na1 Na 0.0370(3) 0.08495(8) 0.43247(12) 0.0244(4) Uani 1 1 d . . . . .
Na2 Na 0.5702(3) 0.61069(8) 0.02162(12) 0.0241(4) Uani 1 1 d . . . . .
O1W O 0.2075(7) 0.0509(2) 0.7007(3) 0.0466(11) Uani 1 1 d D . . . .
H1W H 0.312(7) 0.060(3) 0.680(5) 0.070 Uiso 1 1 d D U . . .
H2W H 0.110(8) 0.057(3) 0.655(4) 0.070 Uiso 1 1 d D U . . .
O2W O 0.3274(7) 0.02373(18) 0.2200(3) 0.0455(10) Uani 1 1 d . . . . .
O30 O -0.4120(6) 0.11317(14) 0.2676(2) 0.0288(8) Uani 1 1 d . . . . .
H30A H -0.3618 0.1154 0.2196 0.043 Uiso 1 1 calc R U . . .
C101 C 0.592(5) 0.3815(17) 0.838(3) 0.23(2) Uani 0.568(10) 1 d D U P A -1
H37 H 0.7050 0.3554 0.8535 0.352 Uiso 0.568(10) 1 calc R U P A -1
H37A H 0.5628 0.3890 0.7708 0.352 Uiso 0.568(10) 1 calc R U P A -1
H37B H 0.6321 0.4149 0.8728 0.352 Uiso 0.568(10) 1 calc R U P A -1
C102 C 0.408(4) 0.3597(7) 0.8637(14) 0.103(6) Uani 0.568(10) 1 d D U P A -1
H38 H 0.3818 0.3250 0.8302 0.124 Uiso 0.568(10) 1 calc R U P A -1
H38A H 0.4503 0.3506 0.9310 0.124 Uiso 0.568(10) 1 calc R U P A -1
O101 O 0.241(3) 0.3806(7) 0.8550(9) 0.113(5) Uani 0.568(10) 1 d D U P A -1
C103 C 0.083(4) 0.3620(8) 0.8705(14) 0.103(6) Uani 0.568(10) 1 d D U P A -1
H39 H 0.1096 0.3556 0.9388 0.123 Uiso 0.568(10) 1 calc R U P A -1
H39A H 0.0674 0.3261 0.8407 0.123 Uiso 0.568(10) 1 calc R U P A -1
C104 C -0.120(5) 0.3866(11) 0.8465(19) 0.143(9) Uani 0.568(10) 1 d D U P A -1
H40 H -0.2217 0.3632 0.8668 0.214 Uiso 0.568(10) 1 calc R U P A -1
H40A H -0.1168 0.4215 0.8778 0.214 Uiso 0.568(10) 1 calc R U P A -1
H40B H -0.1593 0.3917 0.7786 0.214 Uiso 0.568(10) 1 calc R U P A -1
C201 C -0.500(4) 0.2867(11) 0.6325(16) 0.108(7) Uani 0.474(10) 1 d D U P B -3
H41 H -0.6204 0.3093 0.6067 0.162 Uiso 0.474(10) 1 calc R U P B -3
H41A H -0.5208 0.2508 0.6044 0.162 Uiso 0.474(10) 1 calc R U P B -3
H41B H -0.4854 0.2838 0.7004 0.162 Uiso 0.474(10) 1 calc R U P B -3
C202 C -0.306(4) 0.3118(9) 0.6108(16) 0.098(6) Uani 0.474(10) 1 d D U P B -3
H42 H -0.3231 0.3153 0.5422 0.117 Uiso 0.474(10) 1 calc R U P B -3
H42A H -0.2877 0.3482 0.6383 0.117 Uiso 0.474(10) 1 calc R U P B -3
O201 O -0.148(3) 0.2839(6) 0.6429(10) 0.091(5) Uani 0.474(10) 1 d D U P B -3
C203 C 0.012(4) 0.3035(11) 0.6242(16) 0.106(7) Uani 0.474(10) 1 d D U P B -3
H43 H 0.0425 0.3377 0.6590 0.127 Uiso 0.474(10) 1 calc R U P B -3
H43A H -0.0164 0.3123 0.5567 0.127 Uiso 0.474(10) 1 calc R U P B -3
C204 C 0.205(5) 0.2691(15) 0.646(2) 0.141(11) Uani 0.474(10) 1 d D U P B -3
H44 H 0.3203 0.2885 0.6285 0.211 Uiso 0.474(10) 1 calc R U P B -3
H44A H 0.2393 0.2610 0.7130 0.211 Uiso 0.474(10) 1 calc R U P B -3
H44B H 0.1801 0.2355 0.6104 0.211 Uiso 0.474(10) 1 calc R U P B -3
O3W O 0.019(3) 0.3281(6) 0.8005(9) 0.092(6) Uani 0.432(10) 1 d . . P A 2
O4W O 0.992(4) 0.3379(9) 0.7076(12) 0.162(9) Uani 0.526(10) 1 d . . P B 4


_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
O1 C1 1.416(6) . ?
O1 C5 1.445(5) . ?
O1 Na1 2.547(4) . ?
C1 O2 1.422(6) . ?
C1 C2 1.529(7) . ?
C1 H1 1.0000 . ?
C2 O30 1.423(6) . ?
C2 C3 1.525(6) . ?
C2 H2 1.0000 . ?
C3 O3 1.431(6) . ?
C3 C4 1.513(6) . ?
C3 H3 1.0000 . ?
C4 O4 1.425(5) . ?
C4 C5 1.529(7) . ?
C4 H4 1.0000 . ?
C5 C6 1.518(6) . ?
C5 H5 1.0000 . ?
C6 O5 1.424(6) . ?
C6 H6 0.9900 . ?
C6 H6A 0.9900 . ?
O2 C7 1.391(6) . ?
O3 Na1 2.438(4) 1_455 ?
O3 H3A 0.8400 . ?
O4 Na1 2.395(4) 1_455 ?
O4 H4A 0.8400 . ?
O5 Na1 2.428(4) . ?
O5 H5A 0.8400 . ?
C7 C12 1.379(8) . ?
C7 C8 1.386(7) . ?
C8 C9 1.399(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(7) . ?
C10 O7 1.392(6) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O6 C13 1.407(5) . ?
O6 C17 1.437(5) . ?
C13 O7 1.424(6) . ?
C13 C14 1.534(7) . ?
C13 H13 1.0000 . ?
C14 O8 1.398(6) . ?
C14 C15 1.541(6) . ?
C14 H14 1.0000 . ?
C15 O9 1.429(6) . ?
C15 C16 1.523(6) . ?
C15 H15 1.0000 . ?
C16 O10 1.427(6) . ?
C16 C17 1.522(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.509(6) . ?
C17 H17 1.0000 . ?
C18 O11 1.428(6) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
O8 H45 0.8400 . ?
O9 Na1 2.421(4) 2_656 ?
O10 H10 0.8400 . ?
O11 Na1 2.338(4) 2_556 ?
O11 H11A 0.8400 . ?
O12 C19 1.417(6) . ?
O12 C23 1.453(5) . ?
C19 O14 1.420(6) . ?
C19 C20 1.534(7) . ?
C19 H19 1.0000 . ?
C20 O15 1.402(6) . ?
C20 C21 1.533(6) . ?
C20 H20 1.0000 . ?
C21 O16 1.432(6) . ?
C21 C22 1.508(7) . ?
C21 H21 1.0000 . ?
C22 O17 1.429(6) . ?
C22 C23 1.511(7) . ?
C22 H22 1.0000 . ?
C23 C24 1.540(7) . ?
C23 H23 1.0000 . ?
C24 O13 1.422(6) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
O13 Na2 2.326(4) 2_645 ?
O13 H13A 0.8400 . ?
O14 C25 1.387(6) . ?
O15 H15A 0.8400 . ?
O16 Na2 2.403(4) 2_745 ?
O16 H16A 0.8400 . ?
O17 H17A 0.8400 . ?
C25 C26 1.380(7) . ?
C25 C30 1.383(8) . ?
C26 C27 1.393(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(7) . ?
C27 H27 0.9500 . ?
C28 O19 1.375(6) . ?
C28 C29 1.386(8) . ?
C29 C30 1.383(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O18 C31 1.419(6) . ?
O18 C35 1.442(5) . ?
O18 Na2 2.642(4) . ?
C31 O19 1.420(6) . ?
C31 C32 1.547(7) . ?
C31 H31 1.0000 . ?
C32 O20 1.422(6) . ?
C32 C33 1.519(6) . ?
C32 H32 1.0000 . ?
C33 O21 1.417(6) . ?
C33 C34 1.517(6) . ?
C33 H33 1.0000 . ?
C34 O22 1.426(5) . ?
C34 C35 1.524(6) . ?
C34 H34 1.0000 . ?
C35 C36 1.518(6) . ?
C35 H35 1.0000 . ?
C36 O23 1.434(6) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
O20 H20A 0.8400 . ?
O21 Na2 2.280(4) 1_455 ?
O21 H21A 0.8400 . ?
O22 Na2 2.442(4) 1_455 ?
O23 Na2 2.330(4) . ?
O23 H23A 0.8400 . ?
Na1 O11 2.338(4) 2_546 ?
Na1 O4 2.395(4) 1_655 ?
Na1 O9 2.421(4) 2_646 ?
Na1 O3 2.438(4) 1_655 ?
Na2 O21 2.280(4) 1_655 ?
Na2 O13 2.326(4) 2_655 ?
Na2 O16 2.404(4) 2_755 ?
Na2 O22 2.442(4) 1_655 ?
O1W H1W 0.84(3) . ?
O1W H2W 0.84(3) . ?
O30 H30A 0.8400 . ?
C101 C102 1.45(3) . ?
C101 H37 0.9800 . ?
C101 H37A 0.9800 . ?
C101 H37B 0.9800 . ?
C102 O101 1.20(2) . ?
C102 H38 0.9900 . ?
C102 H38A 0.9900 . ?
O101 C103 1.21(2) . ?
C103 C104 1.45(3) . ?
C103 H39 0.9900 . ?
C103 H39A 0.9900 . ?
C104 H40 0.9800 . ?
C104 H40A 0.9800 . ?
C104 H40B 0.9800 . ?
C201 C202 1.52(3) . ?
C201 H41 0.9800 . ?
C201 H41A 0.9800 . ?
C201 H41B 0.9800 . ?
C202 O201 1.26(2) . ?
C202 H42 0.9900 . ?
C202 H42A 0.9900 . ?
O201 C203 1.25(2) . ?
C203 C204 1.51(3) . ?
C203 H43 0.9900 . ?
C203 H43A 0.9900 . ?
C204 H44 0.9800 . ?
C204 H44A 0.9800 . ?
C204 H44B 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
C1 O1 C5 114.0(4) . . ?
C1 O1 Na1 120.5(3) . . ?
C5 O1 Na1 110.5(2) . . ?
O1 C1 O2 112.2(4) . . ?
O1 C1 C2 112.0(4) . . ?
O2 C1 C2 107.1(4) . . ?
O1 C1 H1 108.5 . . ?
O2 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
O30 C2 C3 107.7(4) . . ?
O30 C2 C1 108.2(4) . . ?
C3 C2 C1 110.6(4) . . ?
O30 C2 H2 110.1 . . ?
C3 C2 H2 110.1 . . ?
C1 C2 H2 110.1 . . ?
O3 C3 C4 109.7(4) . . ?
O3 C3 C2 111.4(4) . . ?
C4 C3 C2 109.1(4) . . ?
O3 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
O4 C4 C3 110.3(4) . . ?
O4 C4 C5 112.2(3) . . ?
C3 C4 C5 108.7(4) . . ?
O4 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
O1 C5 C6 105.3(4) . . ?
O1 C5 C4 108.4(3) . . ?
C6 C5 C4 114.2(4) . . ?
O1 C5 H5 109.6 . . ?
C6 C5 H5 109.6 . . ?
C4 C5 H5 109.6 . . ?
O5 C6 C5 111.1(4) . . ?
O5 C6 H6 109.4 . . ?
C5 C6 H6 109.4 . . ?
O5 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
H6 C6 H6A 108.0 . . ?
C7 O2 C1 116.1(4) . . ?
C3 O3 Na1 113.5(2) . 1_455 ?
C3 O3 H3A 109.5 . . ?
Na1 O3 H3A 130.7 1_455 . ?
C4 O4 Na1 112.7(3) . 1_455 ?
C4 O4 H4A 109.5 . . ?
Na1 O4 H4A 97.3 1_455 . ?
C6 O5 Na1 110.4(3) . . ?
C6 O5 H5A 109.5 . . ?
Na1 O5 H5A 114.6 . . ?
C12 C7 C8 119.9(5) . . ?
C12 C7 O2 123.9(5) . . ?
C8 C7 O2 116.2(4) . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 O7 125.7(5) . . ?
C11 C10 O7 114.1(5) . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 O6 C17 115.0(3) . . ?
O6 C13 O7 111.9(4) . . ?
O6 C13 C14 111.7(4) . . ?
O7 C13 C14 106.5(4) . . ?
O6 C13 H13 108.9 . . ?
O7 C13 H13 108.9 . . ?
C14 C13 H13 108.9 . . ?
O8 C14 C13 111.0(4) . . ?
O8 C14 C15 113.1(4) . . ?
C13 C14 C15 109.0(4) . . ?
O8 C14 H14 107.9 . . ?
C13 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
O9 C15 C16 108.1(4) . . ?
O9 C15 C14 109.6(4) . . ?
C16 C15 C14 112.0(4) . . ?
O9 C15 H15 109.0 . . ?
C16 C15 H15 109.0 . . ?
C14 C15 H15 109.0 . . ?
O10 C16 C17 108.6(4) . . ?
O10 C16 C15 107.4(4) . . ?
C17 C16 C15 112.6(4) . . ?
O10 C16 H16 109.4 . . ?
C17 C16 H16 109.4 . . ?
C15 C16 H16 109.4 . . ?
O6 C17 C18 106.4(4) . . ?
O6 C17 C16 111.1(4) . . ?
C18 C17 C16 112.7(4) . . ?
O6 C17 H17 108.8 . . ?
C18 C17 H17 108.8 . . ?
C16 C17 H17 108.8 . . ?
O11 C18 C17 112.9(4) . . ?
O11 C18 H18 109.0 . . ?
C17 C18 H18 109.0 . . ?
O11 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
H18 C18 H18A 107.8 . . ?
C10 O7 C13 117.1(4) . . ?
C14 O8 H45 109.5 . . ?
C15 O9 Na1 140.6(3) . 2_656 ?
C16 O10 H10 109.5 . . ?
C18 O11 Na1 137.3(3) . 2_556 ?
C18 O11 H11A 109.5 . . ?
Na1 O11 H11A 112.3 2_556 . ?
C19 O12 C23 115.4(4) . . ?
O12 C19 O14 111.2(4) . . ?
O12 C19 C20 112.3(4) . . ?
O14 C19 C20 106.8(4) . . ?
O12 C19 H19 108.8 . . ?
O14 C19 H19 108.8 . . ?
C20 C19 H19 108.8 . . ?
O15 C20 C21 114.1(4) . . ?
O15 C20 C19 109.2(4) . . ?
C21 C20 C19 107.9(4) . . ?
O15 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C19 C20 H20 108.5 . . ?
O16 C21 C22 110.6(4) . . ?
O16 C21 C20 107.7(4) . . ?
C22 C21 C20 112.4(4) . . ?
O16 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
C20 C21 H21 108.7 . . ?
O17 C22 C21 111.2(4) . . ?
O17 C22 C23 108.9(4) . . ?
C21 C22 C23 111.5(4) . . ?
O17 C22 H22 108.4 . . ?
C21 C22 H22 108.4 . . ?
C23 C22 H22 108.4 . . ?
O12 C23 C22 111.4(4) . . ?
O12 C23 C24 104.9(4) . . ?
C22 C23 C24 113.6(4) . . ?
O12 C23 H23 108.9 . . ?
C22 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
O13 C24 C23 111.4(4) . . ?
O13 C24 H24 109.4 . . ?
C23 C24 H24 109.4 . . ?
O13 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
H24 C24 H24A 108.0 . . ?
C24 O13 Na2 135.0(3) . 2_645 ?
C24 O13 H13A 109.5 . . ?
Na2 O13 H13A 115.6 2_645 . ?
C25 O14 C19 117.7(4) . . ?
C20 O15 H15A 109.5 . . ?
C21 O16 Na2 130.0(3) . 2_745 ?
C21 O16 H16A 109.5 . . ?
Na2 O16 H16A 94.1 2_745 . ?
C22 O17 H17A 109.5 . . ?
C26 C25 C30 119.5(5) . . ?
C26 C25 O14 125.5(5) . . ?
C30 C25 O14 115.0(5) . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 O19 117.4(5) . . ?
C27 C28 C29 119.2(5) . . ?
O19 C28 C29 123.3(5) . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 119.9(5) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C31 O18 C35 113.9(3) . . ?
C31 O18 Na2 127.4(3) . . ?
C35 O18 Na2 105.6(2) . . ?
O18 C31 O19 111.3(4) . . ?
O18 C31 C32 113.1(4) . . ?
O19 C31 C32 106.9(4) . . ?
O18 C31 H31 108.5 . . ?
O19 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
O20 C32 C33 111.4(4) . . ?
O20 C32 C31 108.5(4) . . ?
C33 C32 C31 111.7(4) . . ?
O20 C32 H32 108.4 . . ?
C33 C32 H32 108.4 . . ?
C31 C32 H32 108.4 . . ?
O21 C33 C34 107.6(4) . . ?
O21 C33 C32 113.2(4) . . ?
C34 C33 C32 111.6(4) . . ?
O21 C33 H33 108.1 . . ?
C34 C33 H33 108.1 . . ?
C32 C33 H33 108.1 . . ?
O22 C34 C33 109.6(4) . . ?
O22 C34 C35 112.9(3) . . ?
C33 C34 C35 108.9(4) . . ?
O22 C34 H34 108.5 . . ?
C33 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
O18 C35 C36 108.3(4) . . ?
O18 C35 C34 107.1(3) . . ?
C36 C35 C34 112.3(4) . . ?
O18 C35 H35 109.7 . . ?
C36 C35 H35 109.7 . . ?
C34 C35 H35 109.7 . . ?
O23 C36 C35 111.4(4) . . ?
O23 C36 H36 109.3 . . ?
C35 C36 H36 109.3 . . ?
O23 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
H36 C36 H36A 108.0 . . ?
C28 O19 C31 116.3(4) . . ?
C32 O20 H20A 109.5 . . ?
C33 O21 Na2 117.0(3) . 1_455 ?
C33 O21 H21A 109.5 . . ?
Na2 O21 H21A 132.2 1_455 . ?
C34 O22 Na2 111.3(2) . 1_455 ?
C36 O23 Na2 111.8(3) . . ?
C36 O23 H23A 109.5 . . ?
Na2 O23 H23A 116.7 . . ?
O11 Na1 O4 159.68(15) 2_546 1_655 ?
O11 Na1 O9 82.24(13) 2_546 2_646 ?
O4 Na1 O9 81.61(13) 1_655 2_646 ?
O11 Na1 O5 94.37(13) 2_546 . ?
O4 Na1 O5 95.47(12) 1_655 . ?
O9 Na1 O5 81.90(12) 2_646 . ?
O11 Na1 O3 107.35(13) 2_546 1_655 ?
O4 Na1 O3 70.21(12) 1_655 1_655 ?
O9 Na1 O3 118.36(14) 2_646 1_655 ?
O5 Na1 O3 151.58(14) . 1_655 ?
O11 Na1 O1 102.48(14) 2_546 . ?
O4 Na1 O1 97.62(13) 1_655 . ?
O9 Na1 O1 151.10(13) 2_646 . ?
O5 Na1 O1 69.37(12) . . ?
O3 Na1 O1 87.81(13) 1_655 . ?
O21 Na2 O13 97.74(14) 1_655 2_655 ?
O21 Na2 O23 151.69(16) 1_655 . ?
O13 Na2 O23 99.75(14) 2_655 . ?
O21 Na2 O16 115.60(16) 1_655 2_755 ?
O13 Na2 O16 93.75(14) 2_655 2_755 ?
O23 Na2 O16 85.31(13) . 2_755 ?
O21 Na2 O22 70.31(12) 1_655 1_655 ?
O13 Na2 O22 162.64(15) 2_655 1_655 ?
O23 Na2 O22 96.28(12) . 1_655 ?
O16 Na2 O22 80.92(13) 2_755 1_655 ?
O21 Na2 O18 87.44(14) 1_655 . ?
O13 Na2 O18 88.88(13) 2_655 . ?
O23 Na2 O18 70.88(11) . . ?
O16 Na2 O18 156.14(14) 2_755 . ?
O22 Na2 O18 102.71(12) 1_655 . ?
H1W O1W H2W 102(5) . . ?
C2 O30 H30A 109.5 . . ?
C102 C101 H37 109.5 . . ?
C102 C101 H37A 109.5 . . ?
H37 C101 H37A 109.5 . . ?
C102 C101 H37B 109.5 . . ?
H37 C101 H37B 109.5 . . ?
H37A C101 H37B 109.5 . . ?
O101 C102 C101 128(2) . . ?
O101 C102 H38 105.4 . . ?
C101 C102 H38 105.4 . . ?
O101 C102 H38A 105.4 . . ?
C101 C102 H38A 105.4 . . ?
H38 C102 H38A 106.0 . . ?
C102 O101 C103 129(2) . . ?
O101 C103 C104 126(2) . . ?
O101 C103 H39 105.8 . . ?
C104 C103 H39 105.8 . . ?
O101 C103 H39A 105.8 . . ?
C104 C103 H39A 105.8 . . ?
H39 C103 H39A 106.2 . . ?
C103 C104 H40 109.5 . . ?
C103 C104 H40A 109.5 . . ?
H40 C104 H40A 109.5 . . ?
C103 C104 H40B 109.5 . . ?
H40 C104 H40B 109.5 . . ?
H40A C104 H40B 109.5 . . ?
C202 C201 H41 109.5 . . ?
C202 C201 H41A 109.5 . . ?
H41 C201 H41A 109.5 . . ?
C202 C201 H41B 109.5 . . ?
H41 C201 H41B 109.5 . . ?
H41A C201 H41B 109.5 . . ?
O201 C202 C201 112(2) . . ?
O201 C202 H42 109.3 . . ?
C201 C202 H42 109.3 . . ?
O201 C202 H42A 109.3 . . ?
C201 C202 H42A 109.3 . . ?
H42 C202 H42A 107.9 . . ?
C203 O201 C202 112.4(18) . . ?
O201 C203 C204 117(2) . . ?
O201 C203 H43 108.1 . . ?
C204 C203 H43 108.1 . . ?
O201 C203 H43A 108.1 . . ?
C204 C203 H43A 108.1 . . ?
H43 C203 H43A 107.3 . . ?
C203 C204 H44 109.5 . . ?
C203 C204 H44A 109.5 . . ?
H44 C204 H44A 109.5 . . ?
C203 C204 H44B 109.5 . . ?
H44 C204 H44B 109.5 . . ?
H44A C204 H44B 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
C5 O1 C1 O2 64.3(5) . . . . ?
Na1 O1 C1 O2 -160.8(3) . . . . ?
C5 O1 C1 C2 -56.2(5) . . . . ?
Na1 O1 C1 C2 78.7(4) . . . . ?
O1 C1 C2 O30 -66.2(4) . . . . ?
O2 C1 C2 O30 170.4(3) . . . . ?
O1 C1 C2 C3 51.5(5) . . . . ?
O2 C1 C2 C3 -71.8(5) . . . . ?
O30 C2 C3 O3 -57.0(5) . . . . ?
C1 C2 C3 O3 -175.1(4) . . . . ?
O30 C2 C3 C4 64.2(5) . . . . ?
C1 C2 C3 C4 -53.8(5) . . . . ?
O3 C3 C4 O4 -55.0(5) . . . . ?
C2 C3 C4 O4 -177.3(4) . . . . ?
O3 C3 C4 C5 -178.4(3) . . . . ?
C2 C3 C4 C5 59.3(5) . . . . ?
C1 O1 C5 C6 -176.3(4) . . . . ?
Na1 O1 C5 C6 44.3(4) . . . . ?
C1 O1 C5 C4 61.0(5) . . . . ?
Na1 O1 C5 C4 -78.4(4) . . . . ?
O4 C4 C5 O1 176.1(4) . . . . ?
C3 C4 C5 O1 -61.7(5) . . . . ?
O4 C4 C5 C6 59.0(5) . . . . ?
C3 C4 C5 C6 -178.8(4) . . . . ?
O1 C5 C6 O5 -66.0(5) . . . . ?
C4 C5 C6 O5 52.9(5) . . . . ?
O1 C1 O2 C7 77.9(5) . . . . ?
C2 C1 O2 C7 -158.9(4) . . . . ?
C4 C3 O3 Na1 36.6(4) . . . 1_455 ?
C2 C3 O3 Na1 157.5(3) . . . 1_455 ?
C3 C4 O4 Na1 45.8(4) . . . 1_455 ?
C5 C4 O4 Na1 167.1(3) . . . 1_455 ?
C5 C6 O5 Na1 52.0(4) . . . . ?
C1 O2 C7 C12 -15.8(7) . . . . ?
C1 O2 C7 C8 164.6(4) . . . . ?
C12 C7 C8 C9 2.6(7) . . . . ?
O2 C7 C8 C9 -177.8(4) . . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C8 C9 C10 O7 177.7(4) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
O7 C10 C11 C12 -178.1(5) . . . . ?
C8 C7 C12 C11 -2.9(9) . . . . ?
O2 C7 C12 C11 177.5(5) . . . . ?
C10 C11 C12 C7 1.3(9) . . . . ?
C17 O6 C13 O7 58.7(5) . . . . ?
C17 O6 C13 C14 -60.6(5) . . . . ?
O6 C13 C14 O8 -69.7(5) . . . . ?
O7 C13 C14 O8 167.9(3) . . . . ?
O6 C13 C14 C15 55.5(5) . . . . ?
O7 C13 C14 C15 -66.9(4) . . . . ?
O8 C14 C15 O9 -46.1(5) . . . . ?
C13 C14 C15 O9 -170.0(4) . . . . ?
O8 C14 C15 C16 73.9(5) . . . . ?
C13 C14 C15 C16 -50.1(5) . . . . ?
O9 C15 C16 O10 -71.4(5) . . . . ?
C14 C15 C16 O10 167.8(4) . . . . ?
O9 C15 C16 C17 169.1(4) . . . . ?
C14 C15 C16 C17 48.3(5) . . . . ?
C13 O6 C17 C18 179.5(4) . . . . ?
C13 O6 C17 C16 56.4(5) . . . . ?
O10 C16 C17 O6 -168.0(4) . . . . ?
C15 C16 C17 O6 -49.2(5) . . . . ?
O10 C16 C17 C18 72.6(5) . . . . ?
C15 C16 C17 C18 -168.6(4) . . . . ?
O6 C17 C18 O11 -60.4(5) . . . . ?
C16 C17 C18 O11 61.7(5) . . . . ?
C9 C10 O7 C13 16.3(7) . . . . ?
C11 C10 O7 C13 -164.9(5) . . . . ?
O6 C13 O7 C10 63.2(5) . . . . ?
C14 C13 O7 C10 -174.5(4) . . . . ?
C16 C15 O9 Na1 -23.8(6) . . . 2_656 ?
C14 C15 O9 Na1 98.5(5) . . . 2_656 ?
C17 C18 O11 Na1 76.7(6) . . . 2_556 ?
C23 O12 C19 O14 62.8(5) . . . . ?
C23 O12 C19 C20 -56.9(5) . . . . ?
O12 C19 C20 O15 -69.9(5) . . . . ?
O14 C19 C20 O15 168.0(3) . . . . ?
O12 C19 C20 C21 54.7(5) . . . . ?
O14 C19 C20 C21 -67.5(5) . . . . ?
O15 C20 C21 O16 -54.1(5) . . . . ?
C19 C20 C21 O16 -175.7(4) . . . . ?
O15 C20 C21 C22 68.1(5) . . . . ?
C19 C20 C21 C22 -53.5(5) . . . . ?
O16 C21 C22 O17 -64.9(5) . . . . ?
C20 C21 C22 O17 174.6(4) . . . . ?
O16 C21 C22 C23 173.4(4) . . . . ?
C20 C21 C22 C23 52.9(6) . . . . ?
C19 O12 C23 C22 53.8(5) . . . . ?
C19 O12 C23 C24 177.1(4) . . . . ?
O17 C22 C23 O12 -173.4(4) . . . . ?
C21 C22 C23 O12 -50.5(6) . . . . ?
O17 C22 C23 C24 68.4(5) . . . . ?
C21 C22 C23 C24 -168.6(4) . . . . ?
O12 C23 C24 O13 -56.3(5) . . . . ?
C22 C23 C24 O13 65.5(5) . . . . ?
C23 C24 O13 Na2 70.8(6) . . . 2_645 ?
O12 C19 O14 C25 66.1(5) . . . . ?
C20 C19 O14 C25 -171.0(4) . . . . ?
C22 C21 O16 Na2 -17.9(6) . . . 2_745 ?
C20 C21 O16 Na2 105.3(4) . . . 2_745 ?
C19 O14 C25 C26 18.1(7) . . . . ?
C19 O14 C25 C30 -165.0(5) . . . . ?
C30 C25 C26 C27 0.0(8) . . . . ?
O14 C25 C26 C27 176.8(5) . . . . ?
C25 C26 C27 C28 0.8(8) . . . . ?
C26 C27 C28 O19 178.9(4) . . . . ?
C26 C27 C28 C29 -0.4(8) . . . . ?
C27 C28 C29 C30 -0.9(10) . . . . ?
O19 C28 C29 C30 179.8(6) . . . . ?
C28 C29 C30 C25 1.8(11) . . . . ?
C26 C25 C30 C29 -1.3(10) . . . . ?
O14 C25 C30 C29 -178.4(6) . . . . ?
C35 O18 C31 O19 65.4(5) . . . . ?
Na2 O18 C31 O19 -159.4(3) . . . . ?
C35 O18 C31 C32 -55.0(5) . . . . ?
Na2 O18 C31 C32 80.2(4) . . . . ?
O18 C31 C32 O20 -79.1(4) . . . . ?
O19 C31 C32 O20 158.0(4) . . . . ?
O18 C31 C32 C33 44.1(5) . . . . ?
O19 C31 C32 C33 -78.8(5) . . . . ?
O20 C32 C33 O21 -45.9(5) . . . . ?
C31 C32 C33 O21 -167.4(4) . . . . ?
O20 C32 C33 C34 75.7(5) . . . . ?
C31 C32 C33 C34 -45.9(5) . . . . ?
O21 C33 C34 O22 -54.8(5) . . . . ?
C32 C33 C34 O22 -179.5(4) . . . . ?
O21 C33 C34 C35 -178.8(4) . . . . ?
C32 C33 C34 C35 56.5(5) . . . . ?
C31 O18 C35 C36 -174.2(4) . . . . ?
Na2 O18 C35 C36 41.3(4) . . . . ?
C31 O18 C35 C34 64.5(5) . . . . ?
Na2 O18 C35 C34 -80.0(3) . . . . ?
O22 C34 C35 O18 174.3(3) . . . . ?
C33 C34 C35 O18 -63.8(5) . . . . ?
O22 C34 C35 C36 55.5(5) . . . . ?
C33 C34 C35 C36 177.4(4) . . . . ?
O18 C35 C36 O23 -65.7(5) . . . . ?
C34 C35 C36 O23 52.3(5) . . . . ?
C27 C28 O19 C31 155.7(4) . . . . ?
C29 C28 O19 C31 -25.1(8) . . . . ?
O18 C31 O19 C28 81.6(5) . . . . ?
C32 C31 O19 C28 -154.4(4) . . . . ?
C34 C33 O21 Na2 44.9(5) . . . 1_455 ?
C32 C33 O21 Na2 168.6(3) . . . 1_455 ?
C33 C34 O22 Na2 39.3(4) . . . 1_455 ?
C35 C34 O22 Na2 160.8(3) . . . 1_455 ?
C35 C36 O23 Na2 52.7(4) . . . . ?
C101 C102 O101 C103 175(3) . . . . ?
C102 O101 C103 C104 -171(2) . . . . ?
C201 C202 O201 C203 179(2) . . . . ?
C202 O201 C203 C204 -171(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O16 1.00 2.65 3.548(6) 148.9 1_355
O3 H3A O15 0.84 1.83 2.668(4) 174.6 1_355
O4 H4A O8 0.84 1.90 2.723(5) 165.6 2_546
O5 H5A O6 0.84 2.64 3.152(5) 121.0 2_546
O5 H5A O8 0.84 1.86 2.632(5) 151.5 2_546
C12 H12 O1 0.95 2.46 3.037(6) 119.5 .
O8 H45 O5 0.84 1.82 2.632(5) 160.7 2_556
O11 H11A O2W 0.84 2.57 3.283(6) 144.1 2_656
O11 H11A O30 0.84 2.06 2.768(5) 142.0 2_556
O13 H13A O20 0.84 1.90 2.712(5) 162.5 2_645
O15 H15A O22 0.84 1.81 2.600(4) 155.2 2_645
O16 H16A O12 0.84 1.94 2.710(5) 151.3 1_655
C29 H29 O18 0.95 2.43 3.037(7) 121.3 .
C34 H34 O13 1.00 2.59 3.503(6) 152.6 2_655
O20 H20A O8 0.84 1.81 2.635(4) 169.1 .
O21 H21A O1W 0.84 2.06 2.622(5) 123.8 2_556
O23 H23A O15 0.84 1.76 2.580(5) 163.9 2_655
O1W H1W O8 0.84(3) 2.13(5) 2.897(5) 151(8) 2_646
O1W H2W O5 0.84(3) 1.95(3) 2.762(5) 164(9) .
O30 H30A O23 0.84 1.82 2.634(4) 163.2 2_545
C103 H39A O17 0.99 2.66 3.51(2) 145.3 1_456
C104 H40B O10 0.98 2.47 3.34(3) 147.6 1_455
C202 H42A O10 0.99 2.59 3.53(2) 158.8 1_455

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_p21
_database_code_depnum_ccdc_archive 'CCDC 1470810'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
2(C18 H25 Na O12), 2(C3 H8 O), H2 O 
;
_chemical_formula_sum            'C42 H68 Na2 O27'
_chemical_formula_weight         1050.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   6.6503(15)
_cell_length_b                   24.440(6)
_cell_length_c                   14.717(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.390(2)
_cell_angle_gamma                90
_cell_volume                     2344.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7273
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      27.71

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            19037
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.411
_diffrn_reflns_theta_max         28.686
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_point_group_measured_fraction_full 0.881
_reflns_number_total             9458
_reflns_number_gt                8327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_max     0.636
_reflns_Friedel_fraction_full    0.757

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0477P)²+0.4969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2994 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.03(16)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         9458
_refine_ls_number_parameters     663
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_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
O1 O -0.1903(3) 0.16688(9) 0.41858(14) 0.0143(4) Uani 1 1 d . . . . .
C1 C -0.2791(4) 0.19024(13) 0.3321(2) 0.0129(6) Uani 1 1 d . . . . .
H1 H -0.1778 0.1874 0.2903 0.015 Uiso 1 1 calc R U . . .
C2 C -0.4767(4) 0.16067(13) 0.2855(2) 0.0138(6) Uani 1 1 d . . . . .
H2 H -0.5436 0.1816 0.2292 0.017 Uiso 1 1 calc R U . . .
C3 C -0.6248(4) 0.15653(13) 0.3524(2) 0.0127(6) Uani 1 1 d . . . . .
H3 H -0.6648 0.1943 0.3678 0.015 Uiso 1 1 calc R U . . .
C4 C -0.5120(4) 0.12919(13) 0.4406(2) 0.0112(6) Uani 1 1 d . . . . .
H4 H -0.4595 0.0929 0.4243 0.013 Uiso 1 1 calc R U . . .
C5 C -0.3286(4) 0.16514(13) 0.4839(2) 0.0123(6) Uani 1 1 d . . . . .
H5 H -0.3774 0.2030 0.4939 0.015 Uiso 1 1 calc R U . . .
C6 C -0.2052(4) 0.14332(13) 0.5733(2) 0.0144(6) Uani 1 1 d . . . . .
H6 H -0.0869 0.1678 0.5951 0.017 Uiso 1 1 calc R U . . .
H6A H -0.2913 0.1431 0.6210 0.017 Uiso 1 1 calc R U . . .
O2 O -0.3272(3) 0.24617(9) 0.34042(15) 0.0152(4) Uani 1 1 d . . . . .
O3 O -0.4292(3) 0.10710(9) 0.25901(15) 0.0178(5) Uani 1 1 d . . . . .
H3A H -0.3734 0.1089 0.2126 0.027 Uiso 1 1 calc R U . . .
Na1 Na 0.02991(17) 0.08173(5) 0.42767(8) 0.0166(3) Uani 1 1 d . . . . .
O4 O -0.8056(3) 0.12654(9) 0.31527(15) 0.0163(5) Uani 1 1 d . . . . .
H4A H -0.8502 0.1364 0.2603 0.025 Uiso 1 1 calc R U . . .
O5 O -0.6484(3) 0.12067(10) 0.50282(14) 0.0154(5) Uani 1 1 d . . . . .
H5A H -0.6042 0.0950 0.5393 0.023 Uiso 1 1 calc R U . . .
O6 O -0.1318(3) 0.08902(9) 0.56269(14) 0.0146(4) Uani 1 1 d . . . . .
H6B H -0.2177 0.0662 0.5744 0.022 Uiso 1 1 calc R U . . .
C7 C -0.1625(4) 0.28302(13) 0.3569(2) 0.0141(6) Uani 1 1 d . . . . .
C8 C -0.2119(4) 0.33814(14) 0.3503(2) 0.0151(6) Uani 1 1 d . . . . .
H8 H -0.3517 0.3491 0.3384 0.018 Uiso 1 1 calc R U . . .
C9 C -0.0570(5) 0.37758(14) 0.3612(2) 0.0163(6) Uani 1 1 d . . . . .
H9 H -0.0909 0.4154 0.3560 0.020 Uiso 1 1 calc R U . . .
C10 C 0.1489(4) 0.36098(14) 0.3799(2) 0.0145(6) Uani 1 1 d . . . . .
C11 C 0.1961(4) 0.30641(14) 0.3890(2) 0.0195(7) Uani 1 1 d . . . . .
H11 H 0.3357 0.2953 0.4031 0.023 Uiso 1 1 calc R U . . .
C12 C 0.0416(5) 0.26689(14) 0.3779(3) 0.0215(7) Uani 1 1 d . . . . .
H12 H 0.0760 0.2292 0.3846 0.026 Uiso 1 1 calc R U . . .
O7 O 0.2175(3) 0.46429(9) 0.48383(14) 0.0127(4) Uani 1 1 d . . . . .
C13 C 0.2813(4) 0.45308(13) 0.3995(2) 0.0133(6) Uani 1 1 d . . . . .
H13 H 0.1710 0.4655 0.3472 0.016 Uiso 1 1 calc R U . . .
C14 C 0.4803(4) 0.48339(13) 0.3928(2) 0.0134(6) Uani 1 1 d . . . . .
H14 H 0.5276 0.4702 0.3363 0.016 Uiso 1 1 calc R U . . .
C15 C 0.6453(4) 0.46865(13) 0.4783(2) 0.0133(6) Uani 1 1 d . . . . .
H15 H 0.6844 0.4294 0.4732 0.016 Uiso 1 1 calc R U . . .
C16 C 0.5715(4) 0.47641(13) 0.5691(2) 0.0135(6) Uani 1 1 d . . . . .
H16 H 0.5592 0.5164 0.5814 0.016 Uiso 1 1 calc R U . . .
C17 C 0.3641(4) 0.44855(14) 0.5661(2) 0.0136(6) Uani 1 1 d . . . . .
H17 H 0.3840 0.4080 0.5651 0.016 Uiso 1 1 calc R U . . .
C18 C 0.2623(5) 0.46288(14) 0.6470(2) 0.0169(7) Uani 1 1 d . . . . .
H18 H 0.1336 0.4417 0.6414 0.020 Uiso 1 1 calc R U . . .
H18A H 0.3542 0.4520 0.7056 0.020 Uiso 1 1 calc R U . . .
O8 O 0.3151(3) 0.39656(9) 0.38823(15) 0.0158(5) Uani 1 1 d . . . . .
O9 O 0.4434(3) 0.54009(9) 0.38353(14) 0.0132(4) Uani 1 1 d . . . . .
O10 O 0.8229(3) 0.50205(9) 0.47766(15) 0.0161(5) Uani 1 1 d . . . . .
H10 H 0.7905 0.5352 0.4788 0.024 Uiso 1 1 calc R U . . .
O11 O 0.7223(3) 0.45285(10) 0.64009(15) 0.0207(5) Uani 1 1 d . . . . .
H11A H 0.7320 0.4714 0.6888 0.031 Uiso 1 1 calc R U . . .
O12 O 0.2168(3) 0.51973(10) 0.65082(15) 0.0189(5) Uani 1 1 d . . . . .
H12A H 0.3173 0.5360 0.6831 0.028 Uiso 1 1 calc R U . . .
O13 O 0.3414(3) 0.52596(9) 0.04858(14) 0.0136(4) Uani 1 1 d . . . . .
C19 C 0.3143(4) 0.50240(13) 0.1334(2) 0.0138(6) Uani 1 1 d . . . . .
H19 H 0.4464 0.5059 0.1793 0.017 Uiso 1 1 calc R U . . .
C20 C 0.1452(4) 0.52996(13) 0.1745(2) 0.0139(6) Uani 1 1 d . . . . .
H20 H 0.1060 0.5046 0.2214 0.017 Uiso 1 1 calc R U . . .
C21 C -0.0470(4) 0.54136(13) 0.1002(2) 0.0128(6) Uani 1 1 d . . . . .
H21 H -0.1162 0.5055 0.0825 0.015 Uiso 1 1 calc R U . . .
C22 C 0.0061(4) 0.56617(13) 0.01315(19) 0.0112(6) Uani 1 1 d . . . . .
H22 H 0.0748 0.6022 0.0293 0.013 Uiso 1 1 calc R U . . .
C23 C 0.1554(4) 0.52802(13) -0.0222(2) 0.0129(6) Uani 1 1 d . . . . .
H23 H 0.0943 0.4906 -0.0318 0.015 Uiso 1 1 calc R U . . .
C24 C 0.2133(4) 0.54771(13) -0.1110(2) 0.0143(6) Uani 1 1 d . . . . .
H24 H 0.3210 0.5235 -0.1266 0.017 Uiso 1 1 calc R U . . .
H24A H 0.0920 0.5453 -0.1621 0.017 Uiso 1 1 calc R U . . .
O14 O 0.2632(3) 0.44605(9) 0.12377(16) 0.0170(5) Uani 1 1 d . . . . .
O15 O 0.2242(3) 0.57872(10) 0.22079(14) 0.0167(4) Uani 1 1 d . . . . .
H15A H 0.2985 0.5708 0.2722 0.025 Uiso 1 1 calc R U . . .
O16 O -0.1903(3) 0.57594(11) 0.13135(14) 0.0201(5) Uani 1 1 d . . . . .
H16A H -0.1446 0.5850 0.1866 0.030 Uiso 1 1 calc R U . . .
O17 O -0.1776(3) 0.57483(9) -0.05424(13) 0.0122(4) Uani 1 1 d . . . . .
H17A H -0.1630 0.6023 -0.0866 0.018 Uiso 1 1 calc R U . . .
O18 O 0.2865(3) 0.60273(9) -0.10345(14) 0.0135(4) Uani 1 1 d . . . . .
H18B H 0.1868 0.6244 -0.1162 0.020 Uiso 1 1 calc R U . . .
Na2 Na 0.55284(16) 0.61370(5) 0.02364(8) 0.0155(3) Uani 1 1 d . . . . .
C25 C 0.4249(4) 0.40954(14) 0.1223(2) 0.0184(7) Uani 1 1 d . . . . .
C26 C 0.6147(5) 0.42595(16) 0.1072(3) 0.0294(8) Uani 1 1 d . . . . .
H26 H 0.6402 0.4636 0.0983 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7679(5) 0.38770(15) 0.1051(3) 0.0263(8) Uani 1 1 d . . . . .
H27 H 0.8986 0.3993 0.0957 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7312(5) 0.33325(14) 0.1166(2) 0.0167(6) Uani 1 1 d . . . . .
C29 C 0.5430(5) 0.31684(14) 0.1350(2) 0.0197(7) Uani 1 1 d . . . . .
H29 H 0.5182 0.2793 0.1450 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3905(5) 0.35562(14) 0.1386(2) 0.0191(7) Uani 1 1 d . . . . .
H30 H 0.2630 0.3445 0.1525 0.023 Uiso 1 1 calc R U . . .
O19 O 0.7335(3) 0.22616(9) 0.02325(15) 0.0154(5) Uani 1 1 d . . . . .
C31 C 0.8594(4) 0.24111(14) 0.1084(2) 0.0148(6) Uani 1 1 d . . . . .
H31 H 0.7896 0.2302 0.1599 0.018 Uiso 1 1 calc R U . . .
C32 C 1.0695(4) 0.21277(13) 0.1228(2) 0.0136(6) Uani 1 1 d . . . . .
H32 H 1.1581 0.2288 0.1793 0.016 Uiso 1 1 calc R U . . .
C33 C 1.1675(4) 0.22622(13) 0.0395(2) 0.0150(6) Uani 1 1 d . . . . .
H33 H 1.2035 0.2660 0.0424 0.018 Uiso 1 1 calc R U . . .
C34 C 1.0315(4) 0.21486(14) -0.0536(2) 0.0152(6) Uani 1 1 d . . . . .
H34 H 1.0236 0.1746 -0.0660 0.018 Uiso 1 1 calc R U . . .
C35 C 0.8152(4) 0.23857(14) -0.0588(2) 0.0162(7) Uani 1 1 d . . . . .
H35 H 0.8222 0.2792 -0.0652 0.019 Uiso 1 1 calc R U . . .
C36 C 0.6580(5) 0.21642(15) -0.1395(2) 0.0197(7) Uani 1 1 d . . . . .
H36 H 0.5295 0.2378 -0.1454 0.024 Uiso 1 1 calc R U . . .
H36A H 0.7102 0.2210 -0.1975 0.024 Uiso 1 1 calc R U . . .
O20 O 0.6151(3) 0.15991(10) -0.12730(16) 0.0200(5) Uani 1 1 d . . . . .
H20A H 0.6694 0.1409 -0.1635 0.030 Uiso 1 1 calc R U . . .
O21 O 0.8957(3) 0.29842(9) 0.11350(16) 0.0173(5) Uani 1 1 d . . . . .
O22 O 1.0478(3) 0.15664(9) 0.13864(14) 0.0124(4) Uani 1 1 d . . . . .
O23 O 1.3546(3) 0.19527(9) 0.04893(16) 0.0180(5) Uani 1 1 d . . . . .
H23A H 1.4449 0.2145 0.0316 0.027 Uiso 1 1 calc R U . . .
O24 O 1.1181(4) 0.24233(11) -0.12252(16) 0.0242(5) Uani 1 1 d . . . . .
H24B H 1.1273 0.2204 -0.1654 0.036 Uiso 1 1 calc R U . . .
O26 O 0.2020(4) 0.19749(11) 0.71669(18) 0.0306(6) Uani 1 1 d . . . . .
H63 H 0.2263 0.1645 0.7069 0.046 Uiso 1 1 calc R U . . .
O27 O -0.3146(4) 0.48872(11) -0.18516(18) 0.0341(6) Uani 1 1 d . . . . .
H80 H -0.3055 0.5187 -0.1567 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2762(6) 0.23114(18) 0.6511(3) 0.0333(9) Uani 1 1 d . . . . .
H65 H 0.2227 0.2177 0.5875 0.040 Uiso 1 1 calc R U . . .
H66 H 0.4279 0.2297 0.6626 0.040 Uiso 1 1 calc R U . . .
C40 C -0.3441(6) 0.44515(16) -0.1231(3) 0.0321(9) Uani 1 1 d . . . . .
H67 H -0.4916 0.4423 -0.1210 0.038 Uiso 1 1 calc R U . . .
H68 H -0.2685 0.4538 -0.0598 0.038 Uiso 1 1 calc R U . . .
C41 C -0.2696(7) 0.39054(17) -0.1535(3) 0.0367(9) Uani 1 1 d . . . . .
H69 H -0.3351 0.3838 -0.2190 0.044 Uiso 1 1 calc R U . . .
H70 H -0.3134 0.3610 -0.1156 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2060(8) 0.28971(19) 0.6605(3) 0.0443(11) Uani 1 1 d . . . . .
H71 H 0.2718 0.3137 0.6207 0.053 Uiso 1 1 calc R U . . .
H72 H 0.2524 0.3018 0.7255 0.053 Uiso 1 1 calc R U . . .
C42 C -0.0352(7) 0.3881(2) -0.1439(3) 0.0483(12) Uani 1 1 d . . . . .
H73 H 0.0092 0.4171 -0.1815 0.072 Uiso 1 1 calc R U . . .
H74 H 0.0039 0.3524 -0.1654 0.072 Uiso 1 1 calc R U . . .
H75 H 0.0306 0.3932 -0.0788 0.072 Uiso 1 1 calc R U . . .
C39 C -0.0266(8) 0.2964(2) 0.6335(3) 0.0513(12) Uani 1 1 d . . . . .
H76 H -0.0735 0.2851 0.5689 0.077 Uiso 1 1 calc R U . . .
H77 H -0.0628 0.3349 0.6404 0.077 Uiso 1 1 calc R U . . .
H78 H -0.0927 0.2736 0.6739 0.077 Uiso 1 1 calc R U . . .
O1W O 0.2311(3) 0.08064(11) 0.69236(15) 0.0231(5) Uani 1 1 d D . . . .
H2W H 0.322(5) 0.065(2) 0.668(3) 0.059(16) Uiso 1 1 d D . . . .
H1W H 0.126(5) 0.070(2) 0.651(3) 0.058(15) Uiso 1 1 d D . . . .


_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
O1 C1 1.414(4) . ?
O1 C5 1.456(3) . ?
O1 Na1 2.533(3) . ?
C1 O2 1.415(4) . ?
C1 C2 1.537(4) . ?
C2 O3 1.419(4) . ?
C2 C3 1.527(4) . ?
C3 O4 1.422(3) . ?
C3 C4 1.520(4) . ?
C4 O5 1.426(3) . ?
C4 C5 1.536(4) . ?
C5 C6 1.505(4) . ?
C6 O6 1.433(4) . ?
O2 C7 1.402(4) . ?
Na1 O12 2.361(3) 2_546 ?
Na1 O5 2.403(2) 1_655 ?
Na1 O4 2.418(2) 1_655 ?
Na1 O6 2.446(2) . ?
Na1 O10 2.481(3) 2_646 ?
O4 Na1 2.418(2) 1_455 ?
O5 Na1 2.402(2) 1_455 ?
C7 C8 1.385(5) . ?
C7 C12 1.388(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.370(5) . ?
C10 O8 1.392(3) . ?
C11 C12 1.396(4) . ?
O7 C13 1.416(3) . ?
O7 C17 1.448(4) . ?
C13 O8 1.414(4) . ?
C13 C14 1.536(4) . ?
C14 O9 1.409(4) . ?
C14 C15 1.539(4) . ?
C15 O10 1.437(3) . ?
C15 C16 1.524(4) . ?
C16 O11 1.420(4) . ?
C16 C17 1.531(4) . ?
C17 C18 1.522(4) . ?
C18 O12 1.425(4) . ?
O10 Na1 2.481(3) 2_656 ?
O12 Na1 2.361(3) 2_556 ?
O13 C19 1.419(4) . ?
O13 C23 1.452(3) . ?
O13 Na2 2.629(2) . ?
C19 O14 1.419(4) . ?
C19 C20 1.534(4) . ?
C20 O15 1.421(4) . ?
C20 C21 1.534(4) . ?
C21 O16 1.416(4) . ?
C21 C22 1.520(4) . ?
C22 O17 1.429(3) . ?
C22 C23 1.526(4) . ?
C23 C24 1.513(4) . ?
C24 O18 1.427(4) . ?
O14 C25 1.401(4) . ?
O16 Na2 2.283(2) 1_455 ?
O17 Na2 2.499(2) 1_455 ?
O18 Na2 2.323(2) . ?
Na2 O16 2.283(2) 1_655 ?
Na2 O20 2.350(3) 2_655 ?
Na2 O23 2.399(3) 2_755 ?
Na2 O17 2.499(2) 1_655 ?
C25 C30 1.367(5) . ?
C25 C26 1.383(4) . ?
C26 C27 1.388(5) . ?
C27 C28 1.369(5) . ?
C28 C29 1.391(4) . ?
C28 O21 1.394(4) . ?
C29 C30 1.397(4) . ?
O19 C31 1.411(4) . ?
O19 C35 1.451(4) . ?
C31 O21 1.421(4) . ?
C31 C32 1.536(4) . ?
C32 O22 1.404(4) . ?
C32 C33 1.532(4) . ?
C33 O23 1.439(3) . ?
C33 C34 1.512(4) . ?
C34 O24 1.428(4) . ?
C34 C35 1.539(4) . ?
C35 C36 1.518(5) . ?
C36 O20 1.429(4) . ?
O20 Na2 2.350(3) 2_645 ?
O23 Na2 2.399(3) 2_745 ?
O26 C37 1.428(5) . ?
O27 C40 1.441(5) . ?
C37 C38 1.520(6) . ?
C40 C41 1.521(6) . ?
C41 C42 1.539(6) . ?
C38 C39 1.528(7) . ?

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
C1 O1 C5 113.6(2) . . ?
C1 O1 Na1 120.91(17) . . ?
C5 O1 Na1 112.03(16) . . ?
O1 C1 O2 111.9(2) . . ?
O1 C1 C2 112.3(2) . . ?
O2 C1 C2 107.8(2) . . ?
O3 C2 C3 108.8(2) . . ?
O3 C2 C1 109.8(2) . . ?
C3 C2 C1 110.3(2) . . ?
O4 C3 C4 109.8(2) . . ?
O4 C3 C2 113.0(2) . . ?
C4 C3 C2 107.9(2) . . ?
O5 C4 C3 110.1(2) . . ?
O5 C4 C5 111.8(2) . . ?
C3 C4 C5 108.7(2) . . ?
O1 C5 C6 106.3(2) . . ?
O1 C5 C4 107.2(2) . . ?
C6 C5 C4 114.3(3) . . ?
O6 C6 C5 111.8(2) . . ?
C7 O2 C1 116.9(2) . . ?
O12 Na1 O5 161.65(10) 2_546 1_655 ?
O12 Na1 O4 108.69(9) 2_546 1_655 ?
O5 Na1 O4 69.73(7) 1_655 1_655 ?
O12 Na1 O6 93.99(8) 2_546 . ?
O5 Na1 O6 95.26(8) 1_655 . ?
O4 Na1 O6 148.63(10) 1_655 . ?
O12 Na1 O10 85.98(9) 2_546 2_646 ?
O5 Na1 O10 80.54(8) 1_655 2_646 ?
O4 Na1 O10 123.93(8) 1_655 2_646 ?
O6 Na1 O10 77.81(8) . 2_646 ?
O12 Na1 O1 99.36(8) 2_546 . ?
O5 Na1 O1 98.74(8) 1_655 . ?
O4 Na1 O1 85.81(8) 1_655 . ?
O6 Na1 O1 68.94(7) . . ?
O10 Na1 O1 146.57(8) 2_646 . ?
C3 O4 Na1 115.68(17) . 1_455 ?
C4 O5 Na1 112.58(17) . 1_455 ?
C6 O6 Na1 111.72(17) . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 O2 116.5(3) . . ?
C12 C7 O2 123.5(3) . . ?
C7 C8 C9 120.2(3) . . ?
C8 C9 C10 119.5(3) . . ?
C11 C10 O8 115.9(3) . . ?
C11 C10 C9 119.8(3) . . ?
O8 C10 C9 124.3(3) . . ?
C10 C11 C12 120.9(3) . . ?
C7 C12 C11 119.6(3) . . ?
C13 O7 C17 114.3(2) . . ?
O8 C13 O7 111.9(2) . . ?
O8 C13 C14 107.7(2) . . ?
O7 C13 C14 112.0(2) . . ?
O9 C14 C13 110.2(2) . . ?
O9 C14 C15 113.1(2) . . ?
C13 C14 C15 108.6(2) . . ?
O10 C15 C16 110.0(2) . . ?
O10 C15 C14 108.4(2) . . ?
C16 C15 C14 112.7(2) . . ?
O11 C16 C15 107.0(2) . . ?
O11 C16 C17 110.0(2) . . ?
C15 C16 C17 111.3(2) . . ?
O7 C17 C18 105.2(2) . . ?
O7 C17 C16 111.1(2) . . ?
C18 C17 C16 114.4(3) . . ?
O12 C18 C17 112.7(3) . . ?
C10 O8 C13 118.6(2) . . ?
C15 O10 Na1 132.54(17) . 2_656 ?
C18 O12 Na1 137.61(19) . 2_556 ?
C19 O13 C23 114.0(2) . . ?
C19 O13 Na2 128.18(17) . . ?
C23 O13 Na2 105.96(16) . . ?
O13 C19 O14 112.0(2) . . ?
O13 C19 C20 113.5(2) . . ?
O14 C19 C20 106.6(2) . . ?
O15 C20 C19 109.1(2) . . ?
O15 C20 C21 111.5(3) . . ?
C19 C20 C21 111.8(2) . . ?
O16 C21 C22 108.5(2) . . ?
O16 C21 C20 113.4(2) . . ?
C22 C21 C20 111.9(2) . . ?
O17 C22 C21 109.6(2) . . ?
O17 C22 C23 112.2(2) . . ?
C21 C22 C23 108.6(2) . . ?
O13 C23 C24 107.7(2) . . ?
O13 C23 C22 107.2(2) . . ?
C24 C23 C22 113.2(2) . . ?
O18 C24 C23 111.9(2) . . ?
C25 O14 C19 116.8(2) . . ?
C21 O16 Na2 118.39(17) . 1_455 ?
C22 O17 Na2 109.29(15) . 1_455 ?
C24 O18 Na2 111.46(17) . . ?
O16 Na2 O18 149.22(10) 1_655 . ?
O16 Na2 O20 97.46(9) 1_655 2_655 ?
O18 Na2 O20 101.17(9) . 2_655 ?
O16 Na2 O23 114.99(9) 1_655 2_755 ?
O18 Na2 O23 87.66(8) . 2_755 ?
O20 Na2 O23 94.95(9) 2_655 2_755 ?
O16 Na2 O17 70.04(8) 1_655 1_655 ?
O18 Na2 O17 95.09(8) . 1_655 ?
O20 Na2 O17 163.05(9) 2_655 1_655 ?
O23 Na2 O17 80.86(8) 2_755 1_655 ?
O16 Na2 O13 85.47(9) 1_655 . ?
O18 Na2 O13 71.01(7) . . ?
O20 Na2 O13 88.02(8) 2_655 . ?
O23 Na2 O13 158.63(8) 2_755 . ?
O17 Na2 O13 101.89(8) 1_655 . ?
C30 C25 C26 119.8(3) . . ?
C30 C25 O14 117.1(3) . . ?
C26 C25 O14 123.0(3) . . ?
C25 C26 C27 120.4(3) . . ?
C28 C27 C26 120.1(3) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 O21 115.4(3) . . ?
C29 C28 O21 124.9(3) . . ?
C28 C29 C30 120.0(3) . . ?
C25 C30 C29 119.9(3) . . ?
C31 O19 C35 115.5(2) . . ?
O19 C31 O21 111.5(2) . . ?
O19 C31 C32 111.7(2) . . ?
O21 C31 C32 107.3(2) . . ?
O22 C32 C33 114.6(3) . . ?
O22 C32 C31 110.1(2) . . ?
C33 C32 C31 108.2(2) . . ?
O23 C33 C34 110.0(2) . . ?
O23 C33 C32 107.9(2) . . ?
C34 C33 C32 114.4(2) . . ?
O24 C34 C33 107.7(2) . . ?
O24 C34 C35 107.0(2) . . ?
C33 C34 C35 111.2(2) . . ?
O19 C35 C36 105.3(2) . . ?
O19 C35 C34 112.4(2) . . ?
C36 C35 C34 113.4(3) . . ?
O20 C36 C35 111.7(3) . . ?
C36 O20 Na2 132.70(19) . 2_645 ?
C28 O21 C31 118.5(2) . . ?
C33 O23 Na2 133.39(18) . 2_745 ?
O26 C37 C38 109.1(3) . . ?
O27 C40 C41 111.7(3) . . ?
C40 C41 C42 112.9(4) . . ?
C37 C38 C39 113.0(4) . . ?

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
C5 O1 C1 O2 64.8(3) . . . . ?
Na1 O1 C1 O2 -157.57(16) . . . . ?
C5 O1 C1 C2 -56.6(3) . . . . ?
Na1 O1 C1 C2 81.1(2) . . . . ?
O1 C1 C2 O3 -67.7(3) . . . . ?
O2 C1 C2 O3 168.6(2) . . . . ?
O1 C1 C2 C3 52.2(3) . . . . ?
O2 C1 C2 C3 -71.5(3) . . . . ?
O3 C2 C3 O4 -55.8(3) . . . . ?
C1 C2 C3 O4 -176.3(2) . . . . ?
O3 C2 C3 C4 65.8(3) . . . . ?
C1 C2 C3 C4 -54.7(3) . . . . ?
O4 C3 C4 O5 -52.2(3) . . . . ?
C2 C3 C4 O5 -175.7(2) . . . . ?
O4 C3 C4 C5 -174.9(2) . . . . ?
C2 C3 C4 C5 61.6(3) . . . . ?
C1 O1 C5 C6 -175.8(2) . . . . ?
Na1 O1 C5 C6 42.8(3) . . . . ?
C1 O1 C5 C4 61.5(3) . . . . ?
Na1 O1 C5 C4 -79.9(2) . . . . ?
O5 C4 C5 O1 174.7(2) . . . . ?
C3 C4 C5 O1 -63.6(3) . . . . ?
O5 C4 C5 C6 57.1(3) . . . . ?
C3 C4 C5 C6 178.8(2) . . . . ?
O1 C5 C6 O6 -61.7(3) . . . . ?
C4 C5 C6 O6 56.4(3) . . . . ?
O1 C1 O2 C7 73.2(3) . . . . ?
C2 C1 O2 C7 -162.8(2) . . . . ?
C4 C3 O4 Na1 32.3(3) . . . 1_455 ?
C2 C3 O4 Na1 152.8(2) . . . 1_455 ?
C3 C4 O5 Na1 46.6(3) . . . 1_455 ?
C5 C4 O5 Na1 167.54(18) . . . 1_455 ?
C5 C6 O6 Na1 48.6(3) . . . . ?
C1 O2 C7 C8 170.0(3) . . . . ?
C1 O2 C7 C12 -9.2(4) . . . . ?
C12 C7 C8 C9 2.5(5) . . . . ?
O2 C7 C8 C9 -176.8(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C8 C9 C10 O8 177.3(3) . . . . ?
O8 C10 C11 C12 -177.2(3) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C8 C7 C12 C11 -2.2(5) . . . . ?
O2 C7 C12 C11 177.0(3) . . . . ?
C10 C11 C12 C7 0.3(5) . . . . ?
C17 O7 C13 O8 60.9(3) . . . . ?
C17 O7 C13 C14 -60.3(3) . . . . ?
O8 C13 C14 O9 167.4(2) . . . . ?
O7 C13 C14 O9 -69.1(3) . . . . ?
O8 C13 C14 C15 -68.3(3) . . . . ?
O7 C13 C14 C15 55.2(3) . . . . ?
O9 C14 C15 O10 -50.5(3) . . . . ?
C13 C14 C15 O10 -173.1(2) . . . . ?
O9 C14 C15 C16 71.6(3) . . . . ?
C13 C14 C15 C16 -51.0(3) . . . . ?
O10 C15 C16 O11 -68.7(3) . . . . ?
C14 C15 C16 O11 170.2(2) . . . . ?
O10 C15 C16 C17 171.1(2) . . . . ?
C14 C15 C16 C17 49.9(3) . . . . ?
C13 O7 C17 C18 -178.6(2) . . . . ?
C13 O7 C17 C16 57.1(3) . . . . ?
O11 C16 C17 O7 -169.1(2) . . . . ?
C15 C16 C17 O7 -50.7(3) . . . . ?
O11 C16 C17 C18 71.9(3) . . . . ?
C15 C16 C17 C18 -169.6(3) . . . . ?
O7 C17 C18 O12 -60.4(3) . . . . ?
C16 C17 C18 O12 61.8(3) . . . . ?
C11 C10 O8 C13 -166.6(3) . . . . ?
C9 C10 O8 C13 14.8(4) . . . . ?
O7 C13 O8 C10 64.5(3) . . . . ?
C14 C13 O8 C10 -172.0(2) . . . . ?
C16 C15 O10 Na1 -17.1(3) . . . 2_656 ?
C14 C15 O10 Na1 106.6(3) . . . 2_656 ?
C17 C18 O12 Na1 76.4(3) . . . 2_556 ?
C23 O13 C19 O14 66.0(3) . . . . ?
Na2 O13 C19 O14 -156.79(16) . . . . ?
C23 O13 C19 C20 -54.8(3) . . . . ?
Na2 O13 C19 C20 82.4(3) . . . . ?
O13 C19 C20 O15 -80.2(3) . . . . ?
O14 C19 C20 O15 156.0(2) . . . . ?
O13 C19 C20 C21 43.6(3) . . . . ?
O14 C19 C20 C21 -80.2(3) . . . . ?
O15 C20 C21 O16 -46.1(3) . . . . ?
C19 C20 C21 O16 -168.5(3) . . . . ?
O15 C20 C21 C22 77.1(3) . . . . ?
C19 C20 C21 C22 -45.3(4) . . . . ?
O16 C21 C22 O17 -55.4(3) . . . . ?
C20 C21 C22 O17 178.8(2) . . . . ?
O16 C21 C22 C23 -178.2(2) . . . . ?
C20 C21 C22 C23 55.9(3) . . . . ?
C19 O13 C23 C24 -173.4(2) . . . . ?
Na2 O13 C23 C24 40.3(2) . . . . ?
C19 O13 C23 C22 64.4(3) . . . . ?
Na2 O13 C23 C22 -81.9(2) . . . . ?
O17 C22 C23 O13 175.4(2) . . . . ?
C21 C22 C23 O13 -63.4(3) . . . . ?
O17 C22 C23 C24 56.7(3) . . . . ?
C21 C22 C23 C24 177.9(2) . . . . ?
O13 C23 C24 O18 -65.5(3) . . . . ?
C22 C23 C24 O18 52.9(3) . . . . ?
O13 C19 O14 C25 79.2(3) . . . . ?
C20 C19 O14 C25 -156.1(2) . . . . ?
C22 C21 O16 Na2 40.8(3) . . . 1_455 ?
C20 C21 O16 Na2 165.9(2) . . . 1_455 ?
C21 C22 O17 Na2 42.8(3) . . . 1_455 ?
C23 C22 O17 Na2 163.48(19) . . . 1_455 ?
C23 C24 O18 Na2 53.6(2) . . . . ?
C19 O14 C25 C30 162.5(3) . . . . ?
C19 O14 C25 C26 -16.0(5) . . . . ?
C30 C25 C26 C27 2.5(6) . . . . ?
O14 C25 C26 C27 -179.0(3) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C29 -3.2(5) . . . . ?
C26 C27 C28 O21 -179.9(3) . . . . ?
C27 C28 C29 C30 2.0(5) . . . . ?
O21 C28 C29 C30 178.4(3) . . . . ?
C26 C25 C30 C29 -3.6(5) . . . . ?
O14 C25 C30 C29 177.8(3) . . . . ?
C28 C29 C30 C25 1.4(5) . . . . ?
C35 O19 C31 O21 60.9(3) . . . . ?
C35 O19 C31 C32 -59.1(3) . . . . ?
O19 C31 C32 O22 -70.3(3) . . . . ?
O21 C31 C32 O22 167.2(2) . . . . ?
O19 C31 C32 C33 55.6(3) . . . . ?
O21 C31 C32 C33 -66.8(3) . . . . ?
O22 C32 C33 O23 -51.2(3) . . . . ?
C31 C32 C33 O23 -174.4(2) . . . . ?
O22 C32 C33 C34 71.5(3) . . . . ?
C31 C32 C33 C34 -51.7(4) . . . . ?
O23 C33 C34 O24 -73.7(3) . . . . ?
C32 C33 C34 O24 164.8(3) . . . . ?
O23 C33 C34 C35 169.4(2) . . . . ?
C32 C33 C34 C35 47.8(4) . . . . ?
C31 O19 C35 C36 177.4(3) . . . . ?
C31 O19 C35 C34 53.6(3) . . . . ?
O24 C34 C35 O19 -163.4(3) . . . . ?
C33 C34 C35 O19 -46.0(3) . . . . ?
O24 C34 C35 C36 77.4(3) . . . . ?
C33 C34 C35 C36 -165.2(3) . . . . ?
O19 C35 C36 O20 -54.5(3) . . . . ?
C34 C35 C36 O20 68.7(3) . . . . ?
C35 C36 O20 Na2 68.9(3) . . . 2_645 ?
C27 C28 O21 C31 -169.0(3) . . . . ?
C29 C28 O21 C31 14.5(4) . . . . ?
O19 C31 O21 C28 67.0(3) . . . . ?
C32 C31 O21 C28 -170.4(2) . . . . ?
C34 C33 O23 Na2 -22.5(4) . . . 2_745 ?
C32 C33 O23 Na2 102.9(3) . . . 2_745 ?
O27 C40 C41 C42 68.1(5) . . . . ?
O26 C37 C38 C39 -65.7(4) . . . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_p21
_database_code_depnum_ccdc_archive 'CCDC 1470811'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C18 H25 Na O12), 1.636(C3 H6 O), (H2 O), 2.286(O)
;
_chemical_formula_sum            'C40.91 H61.81 Na2 O28.92'
_chemical_formula_weight         1062.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   6.6481(5)
_cell_length_b                   24.625(2)
_cell_length_c                   14.7560(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.7980(9)
_cell_angle_gamma                90
_cell_volume                     2355.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.56

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1121
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            27369
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.415
_diffrn_reflns_theta_max         28.644
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11057
_reflns_number_gt                10641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.881
_reflns_Friedel_fraction_full    0.994

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0605P)²+1.5878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4695 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         11057
_refine_ls_number_parameters     718
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
O1 O -0.1798(3) 0.16734(9) 0.42247(15) 0.0138(4) Uani 1 1 d . . . . .
C1 C -0.2753(5) 0.18966(12) 0.3353(2) 0.0129(6) Uani 1 1 d . . . . .
H1 H -0.1775 0.1867 0.2929 0.015 Uiso 1 1 calc R U . . .
C2 C -0.4762(5) 0.16030(12) 0.2902(2) 0.0129(5) Uani 1 1 d . . . . .
H2 H -0.5479 0.1807 0.2336 0.015 Uiso 1 1 calc R U . . .
C3 C -0.6176(4) 0.15672(13) 0.3591(2) 0.0123(5) Uani 1 1 d . . . . .
H3 H -0.6554 0.1944 0.3745 0.015 Uiso 1 1 calc R U . . .
C4 C -0.4988(5) 0.12991(12) 0.4472(2) 0.0123(5) Uani 1 1 d . . . . .
H4 H -0.4483 0.0937 0.4311 0.015 Uiso 1 1 calc R U . . .
C5 C -0.3128(5) 0.16547(12) 0.4888(2) 0.0128(6) Uani 1 1 d . . . . .
H5 H -0.3604 0.2030 0.4994 0.015 Uiso 1 1 calc R U . . .
C6 C -0.1801(5) 0.14348(13) 0.5785(2) 0.0159(6) Uani 1 1 d . . . . .
H6 H -0.0567 0.1668 0.5979 0.019 Uiso 1 1 calc R U . . .
H6A H -0.2591 0.1448 0.6279 0.019 Uiso 1 1 calc R U . . .
O2 O -0.3264(3) 0.24543(9) 0.34270(17) 0.0153(4) Uani 1 1 d . . . . .
O3 O -0.4307(4) 0.10698(9) 0.26478(16) 0.0171(5) Uani 1 1 d . . . . .
H3A H -0.3916 0.1080 0.2144 0.026 Uiso 1 1 calc R U . . .
Na1 Na 0.04309(19) 0.08316(5) 0.43399(9) 0.0172(3) Uani 1 1 d . . . . .
O4 O -0.8019(3) 0.12744(10) 0.32206(16) 0.0172(5) Uani 1 1 d . . . . .
H4A H -0.8510 0.1378 0.2674 0.026 Uiso 1 1 calc R U . . .
O5 O -0.6295(4) 0.12212(10) 0.51099(16) 0.0168(5) Uani 1 1 d . . . . .
H5A H -0.5821 0.0970 0.5481 0.025 Uiso 1 1 calc R U . . .
O6 O -0.1166(3) 0.08902(10) 0.56776(16) 0.0163(4) Uani 1 1 d . . . . .
H6B H -0.2093 0.0675 0.5756 0.024 Uiso 1 1 calc R U . . .
C7 C -0.1651(5) 0.28251(13) 0.3553(2) 0.0145(6) Uani 1 1 d . . . . .
C8 C -0.2192(5) 0.33726(13) 0.3505(2) 0.0152(6) Uani 1 1 d . . . . .
H8 H -0.3603 0.3474 0.3405 0.018 Uiso 1 1 calc R U . . .
C9 C -0.0669(5) 0.37752(13) 0.3605(2) 0.0162(6) Uani 1 1 d . . . . .
H9 H -0.1043 0.4148 0.3569 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1400(5) 0.36235(13) 0.3756(2) 0.0157(6) Uani 1 1 d . . . . .
C11 C 0.1938(5) 0.30747(14) 0.3814(3) 0.0219(7) Uani 1 1 d . . . . .
H11 H 0.3347 0.2971 0.3921 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0402(5) 0.26769(14) 0.3714(3) 0.0210(7) Uani 1 1 d . . . . .
H12 H 0.0772 0.2304 0.3758 0.025 Uiso 1 1 calc R U . . .
O7 O 0.2000(3) 0.46485(9) 0.47867(15) 0.0133(4) Uani 1 1 d . . . . .
C13 C 0.2662(5) 0.45427(12) 0.3958(2) 0.0134(6) Uani 1 1 d . . . . .
H13 H 0.1559 0.4663 0.3419 0.016 Uiso 1 1 calc R U . . .
C14 C 0.4672(5) 0.48429(13) 0.3924(2) 0.0145(6) Uani 1 1 d . . . . .
H14 H 0.5161 0.4711 0.3369 0.017 Uiso 1 1 calc R U . . .
C15 C 0.6319(5) 0.46999(13) 0.4800(2) 0.0142(6) Uani 1 1 d . . . . .
H15 H 0.6729 0.4312 0.4758 0.017 Uiso 1 1 calc R U . . .
C16 C 0.5556(5) 0.47761(13) 0.5690(2) 0.0149(6) Uani 1 1 d . . . . .
H16 H 0.5417 0.5173 0.5804 0.018 Uiso 1 1 calc R U . . .
C17 C 0.3463(5) 0.44986(13) 0.5632(2) 0.0147(6) Uani 1 1 d . . . . .
H17 H 0.3667 0.4096 0.5636 0.018 Uiso 1 1 calc R U . . .
C18 C 0.2452(5) 0.46496(14) 0.6428(2) 0.0184(6) Uani 1 1 d . . . . .
H18 H 0.1144 0.4446 0.6360 0.022 Uiso 1 1 calc R U . . .
H18A H 0.3371 0.4540 0.7023 0.022 Uiso 1 1 calc R U . . .
O8 O 0.3040(3) 0.39794(9) 0.38575(17) 0.0165(5) Uani 1 1 d . . . . .
O9 O 0.4309(3) 0.54050(9) 0.38264(15) 0.0137(4) Uani 1 1 d . . . . .
O10 O 0.8088(3) 0.50343(9) 0.48337(18) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.8111 0.5283 0.5226 0.027 Uiso 1 1 calc R U . . .
O11 O 0.7039(4) 0.45495(11) 0.64360(17) 0.0217(5) Uani 1 1 d . . . . .
H11A H 0.6978 0.4709 0.6932 0.033 Uiso 1 1 calc R U . . .
O12 O 0.2036(4) 0.52163(10) 0.64541(17) 0.0205(5) Uani 1 1 d . . . . .
H12A H 0.3077 0.5376 0.6766 0.031 Uiso 1 1 calc R U . . .
O13 O 0.3487(3) 0.52551(9) 0.04149(15) 0.0138(4) Uani 1 1 d . . . . .
C19 C 0.3264(5) 0.50199(12) 0.1268(2) 0.0141(6) Uani 1 1 d . . . . .
H19 H 0.4622 0.5043 0.1722 0.017 Uiso 1 1 calc R U . . .
C20 C 0.1629(5) 0.53083(13) 0.1692(2) 0.0139(6) Uani 1 1 d . . . . .
H20 H 0.1261 0.5063 0.2171 0.017 Uiso 1 1 calc R U . . .
C21 C -0.0342(5) 0.54274(13) 0.0955(2) 0.0147(6) Uani 1 1 d . . . . .
H21 H -0.1108 0.5079 0.0796 0.018 Uiso 1 1 calc R U . . .
C22 C 0.0135(5) 0.56579(12) 0.0078(2) 0.0123(5) Uani 1 1 d . . . . .
H22 H 0.0866 0.6012 0.0233 0.015 Uiso 1 1 calc R U . . .
C23 C 0.1578(5) 0.52699(13) -0.0285(2) 0.0129(6) Uani 1 1 d . . . . .
H23 H 0.0954 0.4899 -0.0371 0.015 Uiso 1 1 calc R U . . .
C24 C 0.2088(5) 0.54609(13) -0.1185(2) 0.0144(6) Uani 1 1 d . . . . .
H24 H 0.3131 0.5215 -0.1350 0.017 Uiso 1 1 calc R U . . .
H24A H 0.0831 0.5443 -0.1690 0.017 Uiso 1 1 calc R U . . .
O14 O 0.2679(3) 0.44661(9) 0.11600(17) 0.0169(5) Uani 1 1 d . . . . .
O15 O 0.2495(4) 0.57934(10) 0.21457(16) 0.0189(5) Uani 1 1 d . . . . .
H15A H 0.3169 0.5718 0.2683 0.028 Uiso 1 1 calc R U . . .
O16 O -0.1669(4) 0.58023(12) 0.12745(16) 0.0233(5) Uani 1 1 d . . . . .
H16A H -0.1682 0.5734 0.1831 0.035 Uiso 1 1 calc R U . . .
O17 O -0.1730(3) 0.57570(9) -0.05938(15) 0.0137(4) Uani 1 1 d . . . . .
H17A H -0.2328 0.6029 -0.0433 0.021 Uiso 1 1 calc R U . . .
O18 O 0.2866(3) 0.60058(9) -0.11093(16) 0.0142(4) Uani 1 1 d . . . . .
H18B H 0.1874 0.6225 -0.1199 0.021 Uiso 1 1 calc R U . . .
Na2 Na 0.56102(19) 0.61188(5) 0.01595(9) 0.0168(3) Uani 1 1 d . . . . .
C25 C 0.4256(5) 0.41008(13) 0.1139(2) 0.0164(6) Uani 1 1 d . . . . .
C26 C 0.6067(6) 0.42434(14) 0.0877(3) 0.0250(8) Uani 1 1 d . . . . .
H26 H 0.6267 0.4606 0.0695 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7595(5) 0.38534(14) 0.0879(3) 0.0228(7) Uani 1 1 d . . . . .
H27 H 0.8849 0.3953 0.0715 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7280(5) 0.33215(13) 0.1121(2) 0.0148(6) Uani 1 1 d . . . . .
C29 C 0.5445(5) 0.31758(13) 0.1363(2) 0.0168(6) Uani 1 1 d . . . . .
H29 H 0.5217 0.2810 0.1517 0.020 Uiso 1 1 calc R U . . .
C30 C 0.3936(5) 0.35699(13) 0.1379(2) 0.0155(6) Uani 1 1 d . . . . .
H30 H 0.2692 0.3473 0.1554 0.019 Uiso 1 1 calc R U . . .
O19 O 0.7208(3) 0.22479(9) 0.02832(16) 0.0144(4) Uani 1 1 d . . . . .
C31 C 0.8554(5) 0.24057(13) 0.1124(2) 0.0138(6) Uani 1 1 d . . . . .
H31 H 0.7902 0.2311 0.1652 0.017 Uiso 1 1 calc R U . . .
C32 C 1.0651(4) 0.21237(12) 0.1272(2) 0.0129(6) Uani 1 1 d . . . . .
H32 H 1.1583 0.2288 0.1830 0.015 Uiso 1 1 calc R U . . .
C33 C 1.1561(5) 0.22403(13) 0.0421(2) 0.0167(6) Uani 1 1 d . . . . .
H33 H 1.1890 0.2636 0.0413 0.020 Uiso 1 1 calc R U . . .
C34 C 1.0073(5) 0.20958(15) -0.0487(2) 0.0194(7) Uani 1 1 d . . . . .
H34 H 0.9889 0.1693 -0.0511 0.023 Uiso 1 1 calc R U . . .
C35 C 0.7966(5) 0.23587(13) -0.0546(2) 0.0173(6) Uani 1 1 d . . . . .
H35 H 0.8100 0.2760 -0.0612 0.021 Uiso 1 1 calc R U . . .
C36 C 0.6307(5) 0.21485(15) -0.1355(2) 0.0210(7) Uani 1 1 d . . . . .
H36 H 0.5040 0.2368 -0.1406 0.025 Uiso 1 1 calc R U . . .
H36A H 0.6786 0.2192 -0.1940 0.025 Uiso 1 1 calc R U . . .
O20 O 0.5835(4) 0.15909(11) -0.12396(18) 0.0242(5) Uani 1 1 d . . . . .
H20A H 0.6446 0.1397 -0.1562 0.036 Uiso 1 1 calc R U . . .
O21 O 0.8930(3) 0.29736(9) 0.11409(17) 0.0166(5) Uani 1 1 d . . . . .
O22 O 1.0444(3) 0.15701(9) 0.14463(15) 0.0128(4) Uani 1 1 d . . . . .
O23 O 1.3442(3) 0.19386(10) 0.05139(18) 0.0190(5) Uani 1 1 d . . . . .
H23A H 1.4353 0.2139 0.0376 0.028 Uiso 1 1 calc R U . . .
O24 O 1.0851(5) 0.22595(18) -0.1270(2) 0.0469(9) Uani 1 1 d . . . . .
H24B H 1.1252 0.2583 -0.1201 0.070 Uiso 1 1 calc R U . . .
O2W O 0.3368(6) -0.01341(17) 0.1779(3) 0.0336(14) Uani 0.827(12) 1 d . . P A 1
O1A O 0.9145(10) 0.3944(2) 0.8860(4) 0.0806(16) Uani 1 1 d . . . . .
C1A C 0.8781(13) 0.3610(3) 0.8052(5) 0.0694(19) Uani 1 1 d . . . . .
H67 H 0.8981 0.3214 0.8141 0.083 Uiso 1 1 calc R U . . .
H68 H 0.7656 0.3717 0.7523 0.083 Uiso 1 1 calc R U . . .
C2A C 1.0520(10) 0.3940(2) 0.8263(4) 0.0504(13) Uani 1 1 d . . . . .
H63 H 1.0430 0.4270 0.7861 0.061 Uiso 1 1 calc R U . . .
C3A C 1.2741(14) 0.3752(4) 0.8673(5) 0.077(2) Uani 1 1 d . . . . .
H64 H 1.3518 0.4048 0.9033 0.116 Uiso 1 1 calc R U . . .
H65 H 1.3405 0.3648 0.8168 0.116 Uiso 1 1 calc R U . . .
H66 H 1.2715 0.3438 0.9080 0.116 Uiso 1 1 calc R U . . .
O1B O 0.3764(14) 0.2943(4) 0.6651(7) 0.090(3) Uani 0.636(11) 1 d . . P B 3
C1B C 0.296(2) 0.2444(5) 0.6285(9) 0.072(3) Uani 0.636(11) 1 d . . P B 3
H69 H 0.2691 0.2396 0.5603 0.086 Uiso 0.636(11) 1 calc R U P B 3
H70 H 0.3446 0.2112 0.6649 0.086 Uiso 0.636(11) 1 calc R U P B 3
C2B C 0.1720(16) 0.2786(4) 0.6626(6) 0.051(2) Uani 0.636(11) 1 d . . P B 3
H71 H 0.1484 0.2673 0.7246 0.061 Uiso 0.636(11) 1 calc R U P B 3
C3B C 0.0031(17) 0.3102(4) 0.6077(6) 0.046(2) Uani 0.636(11) 1 d . . P B 3
H72 H -0.0620 0.3316 0.6493 0.069 Uiso 0.636(11) 1 calc R U P B 3
H73 H 0.0566 0.3345 0.5661 0.069 Uiso 0.636(11) 1 calc R U P B 3
H74 H -0.0990 0.2855 0.5709 0.069 Uiso 0.636(11) 1 calc R U P B 3
O3W O 0.666(2) 0.5189(6) 0.7840(11) 0.021(5) Uani 0.173(12) 1 d . . P A 2
O1W O -0.2198(4) 0.55718(16) 0.29616(19) 0.0386(8) Uani 1 1 d D . . . .
H1W H -0.323(7) 0.560(3) 0.322(4) 0.08(2) Uiso 1 1 d D . . . .
H2W H -0.127(5) 0.560(2) 0.344(2) 0.027(12) Uiso 1 1 d D . . . .
O4W O 0.874(5) 0.6794(10) 0.2420(17) 0.094(15) Uani 0.194(18) 1 d . . . . .
O5W O 0.364(4) 0.1962(16) 0.6445(18) 0.162(14) Uani 0.364(11) 1 d . . P B 4
O6W O 0.615(6) 0.3005(18) 0.595(2) 0.24(2) Uani 0.364(11) 1 d . . P B 4
O7W O -0.135(7) 0.2882(13) 0.628(2) 0.21(2) Uani 0.364(11) 1 d . . P B 4


_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
O1 C1 1.413(4) . ?
O1 C5 1.458(4) . ?
O1 Na1 2.532(3) . ?
C1 O2 1.425(4) . ?
C1 C2 1.535(4) . ?
C1 H1 1.0000 . ?
C2 O3 1.417(4) . ?
C2 C3 1.533(4) . ?
C2 H2 1.0000 . ?
C3 O4 1.423(4) . ?
C3 C4 1.515(4) . ?
C3 H3 1.0000 . ?
C4 O5 1.428(4) . ?
C4 C5 1.528(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.518(4) . ?
C5 H5 1.0000 . ?
C6 O6 1.425(4) . ?
C6 H6 0.9900 . ?
C6 H6A 0.9900 . ?
O2 C7 1.389(4) . ?
O3 H3A 0.8400 . ?
Na1 O12 2.347(3) 2_546 ?
Na1 O4 2.394(3) 1_655 ?
Na1 O10 2.404(3) 2_646 ?
Na1 O5 2.420(3) 1_655 ?
Na1 O6 2.444(3) . ?
O4 Na1 2.394(3) 1_455 ?
O4 H4A 0.8400 . ?
O5 Na1 2.420(3) 1_455 ?
O5 H5A 0.8400 . ?
O6 H6B 0.8400 . ?
C7 C12 1.382(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.401(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 O8 1.381(4) . ?
C10 C11 1.396(5) . ?
C11 C12 1.399(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O7 C13 1.412(4) . ?
O7 C17 1.450(4) . ?
C13 O8 1.423(4) . ?
C13 C14 1.538(4) . ?
C13 H13 1.0000 . ?
C14 O9 1.407(4) . ?
C14 C15 1.539(4) . ?
C14 H14 1.0000 . ?
C15 O10 1.427(4) . ?
C15 C16 1.520(4) . ?
C15 H15 1.0000 . ?
C16 O11 1.420(4) . ?
C16 C17 1.536(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.522(5) . ?
C17 H17 1.0000 . ?
C18 O12 1.425(4) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
O10 Na1 2.404(3) 2_656 ?
O10 H10 0.8400 . ?
O11 H11A 0.8400 . ?
O12 Na1 2.347(3) 2_556 ?
O12 H12A 0.8400 . ?
O13 C19 1.423(4) . ?
O13 C23 1.449(4) . ?
O13 Na2 2.626(3) . ?
C19 O14 1.418(4) . ?
C19 C20 1.543(4) . ?
C19 H19 1.0000 . ?
C20 O15 1.427(4) . ?
C20 C21 1.534(4) . ?
C20 H20 1.0000 . ?
C21 O16 1.427(4) . ?
C21 C22 1.511(4) . ?
C21 H21 1.0000 . ?
C22 O17 1.426(3) . ?
C22 C23 1.532(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.516(4) . ?
C23 H23 1.0000 . ?
C24 O18 1.434(4) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
O14 C25 1.387(4) . ?
O15 H15A 0.8400 . ?
O16 Na2 2.295(3) 1_455 ?
O16 H16A 0.8400 . ?
O17 Na2 2.455(3) 1_455 ?
O17 H17A 0.8400 . ?
O18 Na2 2.323(3) . ?
O18 H18B 0.8400 . ?
Na2 O16 2.295(3) 1_655 ?
Na2 O20 2.344(3) 2_655 ?
Na2 O23 2.395(3) 2_755 ?
Na2 O17 2.455(3) 1_655 ?
C25 C30 1.383(4) . ?
C25 C26 1.389(5) . ?
C26 C27 1.397(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C28 O21 1.387(4) . ?
C28 C29 1.392(5) . ?
C29 C30 1.399(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O19 C31 1.414(4) . ?
O19 C35 1.449(4) . ?
C31 O21 1.420(4) . ?
C31 C32 1.529(4) . ?
C31 H31 1.0000 . ?
C32 O22 1.400(4) . ?
C32 C33 1.537(5) . ?
C32 H32 1.0000 . ?
C33 O23 1.434(4) . ?
C33 C34 1.521(5) . ?
C33 H33 1.0000 . ?
C34 O24 1.425(4) . ?
C34 C35 1.528(4) . ?
C34 H34 1.0000 . ?
C35 C36 1.525(5) . ?
C35 H35 1.0000 . ?
C36 O20 1.427(4) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
O20 Na2 2.344(3) 2_645 ?
O20 H20A 0.8400 . ?
O23 Na2 2.395(3) 2_745 ?
O23 H23A 0.8400 . ?
O24 H24B 0.8400 . ?
O1A C2A 1.403(8) . ?
O1A C1A 1.423(9) . ?
C1A C2A 1.391(10) . ?
C1A H67 0.9900 . ?
C1A H68 0.9900 . ?
C2A C3A 1.539(11) . ?
C2A H63 1.0000 . ?
C3A H64 0.9800 . ?
C3A H65 0.9800 . ?
C3A H66 0.9800 . ?
O1B C1B 1.400(15) . ?
O1B C2B 1.405(13) . ?
C1B C2B 1.353(16) . ?
C1B H69 0.9900 . ?
C1B H70 0.9900 . ?
C2B C3B 1.455(15) . ?
C2B H71 1.0000 . ?
C3B H72 0.9800 . ?
C3B H73 0.9800 . ?
C3B H74 0.9800 . ?
O1W H1W 0.86(3) . ?
O1W H2W 0.83(3) . ?
O6W O7W 1.66(5) 1_655 ?
O7W O6W 1.66(5) 1_455 ?

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
C1 O1 C5 114.0(2) . . ?
C1 O1 Na1 121.19(18) . . ?
C5 O1 Na1 111.22(17) . . ?
O1 C1 O2 111.8(3) . . ?
O1 C1 C2 112.6(2) . . ?
O2 C1 C2 106.7(2) . . ?
O1 C1 H1 108.5 . . ?
O2 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
O3 C2 C3 108.7(2) . . ?
O3 C2 C1 109.6(2) . . ?
C3 C2 C1 110.0(2) . . ?
O3 C2 H2 109.5 . . ?
C3 C2 H2 109.5 . . ?
C1 C2 H2 109.5 . . ?
O4 C3 C4 110.5(2) . . ?
O4 C3 C2 112.1(2) . . ?
C4 C3 C2 108.3(2) . . ?
O4 C3 H3 108.6 . . ?
C4 C3 H3 108.6 . . ?
C2 C3 H3 108.6 . . ?
O5 C4 C3 110.2(2) . . ?
O5 C4 C5 111.7(2) . . ?
C3 C4 C5 108.4(2) . . ?
O5 C4 H4 108.8 . . ?
C3 C4 H4 108.8 . . ?
C5 C4 H4 108.8 . . ?
O1 C5 C6 105.9(2) . . ?
O1 C5 C4 107.8(2) . . ?
C6 C5 C4 114.1(3) . . ?
O1 C5 H5 109.6 . . ?
C6 C5 H5 109.6 . . ?
C4 C5 H5 109.6 . . ?
O6 C6 C5 111.6(3) . . ?
O6 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
O6 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
H6 C6 H6A 108.0 . . ?
C7 O2 C1 117.0(2) . . ?
C2 O3 H3A 109.5 . . ?
O12 Na1 O4 108.03(10) 2_546 1_655 ?
O12 Na1 O10 83.59(9) 2_546 2_646 ?
O4 Na1 O10 122.09(10) 1_655 2_646 ?
O12 Na1 O5 161.27(10) 2_546 1_655 ?
O4 Na1 O5 70.34(8) 1_655 1_655 ?
O10 Na1 O5 82.00(9) 2_646 1_655 ?
O12 Na1 O6 93.49(9) 2_546 . ?
O4 Na1 O6 149.39(10) 1_655 . ?
O10 Na1 O6 80.84(9) 2_646 . ?
O5 Na1 O6 95.96(9) 1_655 . ?
O12 Na1 O1 99.28(9) 2_546 . ?
O4 Na1 O1 85.17(9) 1_655 . ?
O10 Na1 O1 150.53(10) 2_646 . ?
O5 Na1 O1 99.16(9) 1_655 . ?
O6 Na1 O1 69.73(8) . . ?
C3 O4 Na1 115.53(18) . 1_455 ?
C3 O4 H4A 109.5 . . ?
Na1 O4 H4A 131.8 1_455 . ?
C4 O5 Na1 111.06(18) . 1_455 ?
C4 O5 H5A 109.5 . . ?
Na1 O5 H5A 100.5 1_455 . ?
C6 O6 Na1 109.71(18) . . ?
C6 O6 H6B 109.5 . . ?
Na1 O6 H6B 122.5 . . ?
C12 C7 O2 123.6(3) . . ?
C12 C7 C8 119.9(3) . . ?
O2 C7 C8 116.5(3) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
O8 C10 C9 125.1(3) . . ?
O8 C10 C11 115.0(3) . . ?
C9 C10 C11 120.0(3) . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 O7 C17 114.9(2) . . ?
O7 C13 O8 111.5(2) . . ?
O7 C13 C14 112.3(2) . . ?
O8 C13 C14 106.9(2) . . ?
O7 C13 H13 108.7 . . ?
O8 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
O9 C14 C13 110.2(2) . . ?
O9 C14 C15 112.7(3) . . ?
C13 C14 C15 108.9(3) . . ?
O9 C14 H14 108.3 . . ?
C13 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
O10 C15 C16 109.2(2) . . ?
O10 C15 C14 108.9(3) . . ?
C16 C15 C14 112.7(2) . . ?
O10 C15 H15 108.6 . . ?
C16 C15 H15 108.6 . . ?
C14 C15 H15 108.6 . . ?
O11 C16 C15 108.3(2) . . ?
O11 C16 C17 109.4(3) . . ?
C15 C16 C17 111.7(3) . . ?
O11 C16 H16 109.1 . . ?
C15 C16 H16 109.1 . . ?
C17 C16 H16 109.1 . . ?
O7 C17 C18 106.0(2) . . ?
O7 C17 C16 111.2(2) . . ?
C18 C17 C16 113.5(3) . . ?
O7 C17 H17 108.7 . . ?
C18 C17 H17 108.7 . . ?
C16 C17 H17 108.7 . . ?
O12 C18 C17 112.5(3) . . ?
O12 C18 H18 109.1 . . ?
C17 C18 H18 109.1 . . ?
O12 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
H18 C18 H18A 107.8 . . ?
C10 O8 C13 118.4(2) . . ?
C15 O10 Na1 136.91(19) . 2_656 ?
C15 O10 H10 109.5 . . ?
Na1 O10 H10 27.5 2_656 . ?
C16 O11 H11A 109.5 . . ?
C18 O12 Na1 137.5(2) . 2_556 ?
C18 O12 H12A 109.5 . . ?
Na1 O12 H12A 111.7 2_556 . ?
C19 O13 C23 113.2(2) . . ?
C19 O13 Na2 128.42(18) . . ?
C23 O13 Na2 106.93(16) . . ?
O14 C19 O13 111.8(3) . . ?
O14 C19 C20 106.7(2) . . ?
O13 C19 C20 113.1(2) . . ?
O14 C19 H19 108.3 . . ?
O13 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
O15 C20 C21 111.4(2) . . ?
O15 C20 C19 109.2(2) . . ?
C21 C20 C19 111.6(3) . . ?
O15 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C19 C20 H20 108.2 . . ?
O16 C21 C22 107.6(3) . . ?
O16 C21 C20 112.5(3) . . ?
C22 C21 C20 111.8(3) . . ?
O16 C21 H21 108.3 . . ?
C22 C21 H21 108.3 . . ?
C20 C21 H21 108.3 . . ?
O17 C22 C21 110.1(2) . . ?
O17 C22 C23 112.3(2) . . ?
C21 C22 C23 109.4(2) . . ?
O17 C22 H22 108.3 . . ?
C21 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
O13 C23 C24 107.6(2) . . ?
O13 C23 C22 106.5(2) . . ?
C24 C23 C22 113.0(2) . . ?
O13 C23 H23 109.9 . . ?
C24 C23 H23 109.9 . . ?
C22 C23 H23 109.9 . . ?
O18 C24 C23 111.7(2) . . ?
O18 C24 H24 109.3 . . ?
C23 C24 H24 109.3 . . ?
O18 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
H24 C24 H24A 107.9 . . ?
C25 O14 C19 115.9(2) . . ?
C20 O15 H15A 109.5 . . ?
C21 O16 Na2 115.45(19) . 1_455 ?
C21 O16 H16A 109.5 . . ?
Na2 O16 H16A 126.3 1_455 . ?
C22 O17 Na2 110.49(17) . 1_455 ?
C22 O17 H17A 109.5 . . ?
Na2 O17 H17A 31.7 1_455 . ?
C24 O18 Na2 112.34(17) . . ?
C24 O18 H18B 109.5 . . ?
Na2 O18 H18B 119.9 . . ?
O16 Na2 O18 152.94(11) 1_655 . ?
O16 Na2 O20 93.31(10) 1_655 2_655 ?
O18 Na2 O20 103.90(10) . 2_655 ?
O16 Na2 O23 110.21(11) 1_655 2_755 ?
O18 Na2 O23 89.91(9) . 2_755 ?
O20 Na2 O23 92.83(10) 2_655 2_755 ?
O16 Na2 O17 70.67(8) 1_655 1_655 ?
O18 Na2 O17 96.17(9) . 1_655 ?
O20 Na2 O17 158.88(11) 2_655 1_655 ?
O23 Na2 O17 80.55(9) 2_755 1_655 ?
O16 Na2 O13 89.17(10) 1_655 . ?
O18 Na2 O13 70.58(8) . . ?
O20 Na2 O13 89.41(9) 2_655 . ?
O23 Na2 O13 160.30(9) 2_755 . ?
O17 Na2 O13 103.59(9) 1_655 . ?
C30 C25 O14 116.6(3) . . ?
C30 C25 C26 120.1(3) . . ?
O14 C25 C26 123.3(3) . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 O21 115.1(3) . . ?
C27 C28 C29 120.1(3) . . ?
O21 C28 C29 124.7(3) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.0(3) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 O19 C35 114.8(2) . . ?
O19 C31 O21 111.2(2) . . ?
O19 C31 C32 112.4(3) . . ?
O21 C31 C32 107.0(2) . . ?
O19 C31 H31 108.7 . . ?
O21 C31 H31 108.7 . . ?
C32 C31 H31 108.7 . . ?
O22 C32 C31 110.2(2) . . ?
O22 C32 C33 113.9(3) . . ?
C31 C32 C33 108.1(2) . . ?
O22 C32 H32 108.2 . . ?
C31 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
O23 C33 C34 110.2(3) . . ?
O23 C33 C32 108.5(3) . . ?
C34 C33 C32 112.3(3) . . ?
O23 C33 H33 108.6 . . ?
C34 C33 H33 108.6 . . ?
C32 C33 H33 108.6 . . ?
O24 C34 C33 111.5(3) . . ?
O24 C34 C35 109.1(3) . . ?
C33 C34 C35 111.2(3) . . ?
O24 C34 H34 108.4 . . ?
C33 C34 H34 108.4 . . ?
C35 C34 H34 108.4 . . ?
O19 C35 C36 105.7(3) . . ?
O19 C35 C34 111.0(3) . . ?
C36 C35 C34 113.3(3) . . ?
O19 C35 H35 108.9 . . ?
C36 C35 H35 108.9 . . ?
C34 C35 H35 108.9 . . ?
O20 C36 C35 111.9(3) . . ?
O20 C36 H36 109.2 . . ?
C35 C36 H36 109.2 . . ?
O20 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
H36 C36 H36A 107.9 . . ?
C36 O20 Na2 133.8(2) . 2_645 ?
C36 O20 H20A 109.5 . . ?
Na2 O20 H20A 115.2 2_645 . ?
C28 O21 C31 118.2(2) . . ?
C33 O23 Na2 134.5(2) . 2_745 ?
C33 O23 H23A 109.5 . . ?
Na2 O23 H23A 97.1 2_745 . ?
C34 O24 H24B 109.5 . . ?
C2A O1A C1A 58.9(4) . . ?
C2A C1A O1A 59.8(5) . . ?
C2A C1A H67 117.8 . . ?
O1A C1A H67 117.8 . . ?
C2A C1A H68 117.8 . . ?
O1A C1A H68 117.8 . . ?
H67 C1A H68 114.9 . . ?
C1A C2A O1A 61.3(5) . . ?
C1A C2A C3A 126.1(6) . . ?
O1A C2A C3A 117.2(5) . . ?
C1A C2A H63 113.9 . . ?
O1A C2A H63 113.9 . . ?
C3A C2A H63 113.9 . . ?
C2A C3A H64 109.5 . . ?
C2A C3A H65 109.5 . . ?
H64 C3A H65 109.5 . . ?
C2A C3A H66 109.5 . . ?
H64 C3A H66 109.5 . . ?
H65 C3A H66 109.5 . . ?
C1B O1B C2B 57.7(7) . . ?
C2B C1B O1B 61.3(8) . . ?
C2B C1B H69 117.6 . . ?
O1B C1B H69 117.6 . . ?
C2B C1B H70 117.6 . . ?
O1B C1B H70 117.6 . . ?
H69 C1B H70 114.7 . . ?
C1B C2B O1B 61.0(8) . . ?
C1B C2B C3B 125.8(9) . . ?
O1B C2B C3B 119.4(8) . . ?
C1B C2B H71 113.5 . . ?
O1B C2B H71 113.5 . . ?
C3B C2B H71 113.5 . . ?
C2B C3B H72 109.5 . . ?
C2B C3B H73 109.5 . . ?
H72 C3B H73 109.5 . . ?
C2B C3B H74 109.5 . . ?
H72 C3B H74 109.5 . . ?
H73 C3B H74 109.5 . . ?
H1W O1W H2W 97(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
C5 O1 C1 O2 64.7(3) . . . . ?
Na1 O1 C1 O2 -158.21(17) . . . . ?
C5 O1 C1 C2 -55.5(3) . . . . ?
Na1 O1 C1 C2 81.6(3) . . . . ?
O1 C1 C2 O3 -67.9(3) . . . . ?
O2 C1 C2 O3 169.0(2) . . . . ?
O1 C1 C2 C3 51.5(3) . . . . ?
O2 C1 C2 C3 -71.5(3) . . . . ?
O3 C2 C3 O4 -57.1(3) . . . . ?
C1 C2 C3 O4 -177.1(2) . . . . ?
O3 C2 C3 C4 65.1(3) . . . . ?
C1 C2 C3 C4 -54.9(3) . . . . ?
O4 C3 C4 O5 -52.6(3) . . . . ?
C2 C3 C4 O5 -175.8(2) . . . . ?
O4 C3 C4 C5 -175.1(2) . . . . ?
C2 C3 C4 C5 61.7(3) . . . . ?
C1 O1 C5 C6 -176.9(2) . . . . ?
Na1 O1 C5 C6 41.8(3) . . . . ?
C1 O1 C5 C4 60.6(3) . . . . ?
Na1 O1 C5 C4 -80.7(2) . . . . ?
O5 C4 C5 O1 175.2(2) . . . . ?
C3 C4 C5 O1 -63.1(3) . . . . ?
O5 C4 C5 C6 57.9(3) . . . . ?
C3 C4 C5 C6 179.5(3) . . . . ?
O1 C5 C6 O6 -64.5(3) . . . . ?
C4 C5 C6 O6 53.9(3) . . . . ?
O1 C1 O2 C7 75.1(3) . . . . ?
C2 C1 O2 C7 -161.4(2) . . . . ?
C4 C3 O4 Na1 31.7(3) . . . 1_455 ?
C2 C3 O4 Na1 152.66(19) . . . 1_455 ?
C3 C4 O5 Na1 46.9(3) . . . 1_455 ?
C5 C4 O5 Na1 167.50(19) . . . 1_455 ?
C5 C6 O6 Na1 52.4(3) . . . . ?
C1 O2 C7 C12 -7.7(5) . . . . ?
C1 O2 C7 C8 172.1(3) . . . . ?
C12 C7 C8 C9 1.1(5) . . . . ?
O2 C7 C8 C9 -178.7(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 O8 179.4(3) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
O8 C10 C11 C12 -179.5(3) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
O2 C7 C12 C11 178.6(3) . . . . ?
C8 C7 C12 C11 -1.1(5) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C17 O7 C13 O8 60.8(3) . . . . ?
C17 O7 C13 C14 -59.1(3) . . . . ?
O7 C13 C14 O9 -69.6(3) . . . . ?
O8 C13 C14 O9 167.9(2) . . . . ?
O7 C13 C14 C15 54.5(3) . . . . ?
O8 C13 C14 C15 -68.0(3) . . . . ?
O9 C14 C15 O10 -49.4(3) . . . . ?
C13 C14 C15 O10 -172.1(2) . . . . ?
O9 C14 C15 C16 71.9(3) . . . . ?
C13 C14 C15 C16 -50.7(3) . . . . ?
O10 C15 C16 O11 -68.5(3) . . . . ?
C14 C15 C16 O11 170.3(3) . . . . ?
O10 C15 C16 C17 170.9(2) . . . . ?
C14 C15 C16 C17 49.7(3) . . . . ?
C13 O7 C17 C18 179.6(2) . . . . ?
C13 O7 C17 C16 55.9(3) . . . . ?
O11 C16 C17 O7 -169.9(2) . . . . ?
C15 C16 C17 O7 -50.0(3) . . . . ?
O11 C16 C17 C18 70.7(3) . . . . ?
C15 C16 C17 C18 -169.4(3) . . . . ?
O7 C17 C18 O12 -61.2(3) . . . . ?
C16 C17 C18 O12 61.0(3) . . . . ?
C9 C10 O8 C13 10.2(5) . . . . ?
C11 C10 O8 C13 -170.0(3) . . . . ?
O7 C13 O8 C10 64.4(3) . . . . ?
C14 C13 O8 C10 -172.6(3) . . . . ?
C16 C15 O10 Na1 -21.2(4) . . . 2_656 ?
C14 C15 O10 Na1 102.3(3) . . . 2_656 ?
C17 C18 O12 Na1 78.0(4) . . . 2_556 ?
C23 O13 C19 O14 63.7(3) . . . . ?
Na2 O13 C19 O14 -158.13(17) . . . . ?
C23 O13 C19 C20 -56.9(3) . . . . ?
Na2 O13 C19 C20 81.3(3) . . . . ?
O14 C19 C20 O15 157.5(2) . . . . ?
O13 C19 C20 O15 -79.0(3) . . . . ?
O14 C19 C20 C21 -78.9(3) . . . . ?
O13 C19 C20 C21 44.5(3) . . . . ?
O15 C20 C21 O16 -43.8(3) . . . . ?
C19 C20 C21 O16 -166.1(3) . . . . ?
O15 C20 C21 C22 77.4(3) . . . . ?
C19 C20 C21 C22 -44.8(3) . . . . ?
O16 C21 C22 O17 -56.7(3) . . . . ?
C20 C21 C22 O17 179.3(2) . . . . ?
O16 C21 C22 C23 179.5(2) . . . . ?
C20 C21 C22 C23 55.4(3) . . . . ?
C19 O13 C23 C24 -172.9(2) . . . . ?
Na2 O13 C23 C24 40.2(3) . . . . ?
C19 O13 C23 C22 65.6(3) . . . . ?
Na2 O13 C23 C22 -81.2(2) . . . . ?
O17 C22 C23 O13 173.5(2) . . . . ?
C21 C22 C23 O13 -63.9(3) . . . . ?
O17 C22 C23 C24 55.6(3) . . . . ?
C21 C22 C23 C24 178.2(2) . . . . ?
O13 C23 C24 O18 -64.1(3) . . . . ?
C22 C23 C24 O18 53.2(3) . . . . ?
O13 C19 O14 C25 80.0(3) . . . . ?
C20 C19 O14 C25 -155.8(3) . . . . ?
C22 C21 O16 Na2 46.7(3) . . . 1_455 ?
C20 C21 O16 Na2 170.3(2) . . . 1_455 ?
C21 C22 O17 Na2 39.2(3) . . . 1_455 ?
C23 C22 O17 Na2 161.37(19) . . . 1_455 ?
C23 C24 O18 Na2 52.7(3) . . . . ?
C19 O14 C25 C30 156.8(3) . . . . ?
C19 O14 C25 C26 -24.5(5) . . . . ?
C30 C25 C26 C27 -1.8(6) . . . . ?
O14 C25 C26 C27 179.5(4) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C26 C27 C28 O21 -177.2(3) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
O21 C28 C29 C30 175.6(3) . . . . ?
O14 C25 C30 C29 179.2(3) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C28 C29 C30 C25 1.1(5) . . . . ?
C35 O19 C31 O21 60.7(3) . . . . ?
C35 O19 C31 C32 -59.2(3) . . . . ?
O19 C31 C32 O22 -69.3(3) . . . . ?
O21 C31 C32 O22 168.4(2) . . . . ?
O19 C31 C32 C33 55.7(3) . . . . ?
O21 C31 C32 C33 -66.7(3) . . . . ?
O22 C32 C33 O23 -52.2(3) . . . . ?
C31 C32 C33 O23 -174.9(2) . . . . ?
O22 C32 C33 C34 69.9(3) . . . . ?
C31 C32 C33 C34 -52.8(3) . . . . ?
O23 C33 C34 O24 -65.1(4) . . . . ?
C32 C33 C34 O24 173.8(3) . . . . ?
O23 C33 C34 C35 173.0(3) . . . . ?
C32 C33 C34 C35 51.9(4) . . . . ?
C31 O19 C35 C36 179.0(3) . . . . ?
C31 O19 C35 C34 55.7(3) . . . . ?
O24 C34 C35 O19 -174.2(3) . . . . ?
C33 C34 C35 O19 -50.9(4) . . . . ?
O24 C34 C35 C36 67.0(4) . . . . ?
C33 C34 C35 C36 -169.7(3) . . . . ?
O19 C35 C36 O20 -55.2(4) . . . . ?
C34 C35 C36 O20 66.5(4) . . . . ?
C35 C36 O20 Na2 64.5(4) . . . 2_645 ?
C27 C28 O21 C31 -162.7(3) . . . . ?
C29 C28 O21 C31 20.3(5) . . . . ?
O19 C31 O21 C28 63.8(3) . . . . ?
C32 C31 O21 C28 -173.2(3) . . . . ?
C34 C33 O23 Na2 -20.8(4) . . . 2_745 ?
C32 C33 O23 Na2 102.5(3) . . . 2_745 ?
O1A C1A C2A C3A 104.2(7) . . . . ?
C1A O1A C2A C3A -118.3(7) . . . . ?
O1B C1B C2B C3B 107.0(10) . . . . ?
C1B O1B C2B C3B -117.1(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O23 1.00 2.64 3.558(4) 151.9 1_355
C6 H6 O4W 0.99 2.43 3.09(2) 124.1 2_646
O3 H3A O18 0.84 1.82 2.657(3) 171.4 2_545
O4 H4A O22 0.84 1.85 2.691(3) 176.9 1_355
O5 H5A O9 0.84 1.88 2.707(3) 167.8 2_546
O6 H6B O7 0.84 2.66 3.156(3) 119.4 2_546
O6 H6B O9 0.84 1.84 2.647(3) 160.0 2_546
C12 H12 O1 0.95 2.51 3.050(4) 115.7 .
C18 H18A O2W 0.99 2.60 3.428(5) 140.9 2_656
O10 H10 O5 0.84 2.60 3.165(3) 125.3 2_556
O11 H11A O2W 0.84 2.00 2.817(4) 162.9 2_656
O11 H11A O3W 0.84 1.83 2.659(15) 167.0 .
O12 H12A O3 0.84 2.00 2.751(3) 147.6 2_556
O12 H12A O3W 0.84 2.59 3.295(15) 141.8 .
O15 H15A O9 0.84 1.86 2.682(3) 166.8 .
O16 H16A O1W 0.84 1.82 2.652(4) 169.9 .
O16 H16A O4W 0.84 2.75 2.95(3) 95.5 1_455
O17 H17A O23 0.84 2.35 3.136(3) 155.3 2_655
O18 H18B O22 0.84 1.73 2.556(3) 169.3 2_655
C26 H26 O13 0.95 2.41 3.016(4) 121.5 .
O20 H20A O15 0.84 1.93 2.745(4) 164.2 2_645
O23 H23A O19 0.84 1.95 2.710(3) 149.6 1_655
C1A H68 O11 0.99 2.58 3.340(8) 133.6 .
C1B H70 O4W 0.99 2.35 2.91(4) 115.1 2_646
C2B H71 O24 1.00 2.53 3.528(9) 172.3 1_456
C2B H71 O4W 1.00 2.23 2.87(3) 120.2 2_646
O1W H1W O9 0.86(3) 2.09(4) 2.916(4) 161(8) 1_455
O1W H2W O6 0.83(3) 1.97(3) 2.767(4) 159(5) 2_556
O1W H2W O10 0.83(3) 2.59(4) 3.031(4) 115(4) 1_455
C2 H2 O23 1.00 2.64 3.558(4) 151.9 1_355
C6 H6 O4W 0.99 2.43 3.09(2) 124.1 2_646

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_p21
_database_code_depnum_ccdc_archive 'CCDC 1470812'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C18 H25 Na O12), 1.531(C3 H6 O), H2 O, 1.469(O) 
;
_chemical_formula_sum            'C40.59 H61.19 Na2 O28'
_chemical_formula_weight         1043.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   6.6239(5)
_cell_length_b                   24.7720(17)
_cell_length_c                   14.6783(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.4297(15)
_cell_angle_gamma                90
_cell_volume                     2352.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      33.67

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1102
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            48209
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         33.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18582
_reflns_number_gt                17769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.993

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0561P)²+3.4862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 7777 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         18582
_refine_ls_number_parameters     686
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_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
O1 O -0.1817(3) 0.16764(9) 0.41864(16) 0.0112(4) Uani 1 1 d . . . . .
C1 C -0.2748(5) 0.19207(12) 0.3330(2) 0.0111(5) Uani 1 1 d . . . . .
H1 H -0.1742 0.1907 0.2911 0.013 Uiso 1 1 calc R U . . .
C2 C -0.4726(5) 0.16309(12) 0.2841(2) 0.0111(5) Uani 1 1 d . . . . .
H2 H -0.5422 0.1840 0.2278 0.013 Uiso 1 1 calc R U . . .
C3 C -0.6200(5) 0.15649(12) 0.3508(2) 0.0116(5) Uani 1 1 d . . . . .
H3 H -0.6648 0.1931 0.3674 0.014 Uiso 1 1 calc R U . . .
C4 C -0.5044(4) 0.12874(12) 0.4395(2) 0.0097(4) Uani 1 1 d . . . . .
H4 H -0.4534 0.0929 0.4225 0.012 Uiso 1 1 calc R U . . .
C5 C -0.3177(5) 0.16382(12) 0.4836(2) 0.0118(5) Uani 1 1 d . . . . .
H5 H -0.3661 0.2007 0.4965 0.014 Uiso 1 1 calc R U . . .
C6 C -0.1873(5) 0.14030(13) 0.5725(2) 0.0143(5) Uani 1 1 d . . . . .
H6 H -0.0631 0.1630 0.5935 0.017 Uiso 1 1 calc R U . . .
H6A H -0.2678 0.1406 0.6220 0.017 Uiso 1 1 calc R U . . .
O2 O -0.3264(4) 0.24703(9) 0.34442(19) 0.0138(4) Uani 1 1 d . . . . .
O3 O -0.4208(4) 0.11094(10) 0.25740(18) 0.0171(5) Uani 1 1 d . . . . .
H3A H -0.3975 0.1122 0.2034 0.026 Uiso 1 1 calc R U . . .
Na1 Na 0.0350(2) 0.08305(6) 0.42393(10) 0.0152(3) Uani 1 1 d . . . . .
O4 O -0.7983(4) 0.12601(11) 0.30977(18) 0.0167(5) Uani 1 1 d . . . . .
H4A H -0.8587 0.1409 0.2599 0.025 Uiso 1 1 calc R U . . .
O5 O -0.6390(4) 0.12036(10) 0.50165(17) 0.0141(4) Uani 1 1 d . . . . .
H5A H -0.5895 0.0964 0.5407 0.021 Uiso 1 1 calc R U . . .
O6 O -0.1249(3) 0.08622(10) 0.55836(17) 0.0135(4) Uani 1 1 d . . . . .
H6B H -0.2291 0.0660 0.5482 0.020 Uiso 1 1 calc R U . . .
C7 C -0.1641(5) 0.28365(12) 0.3604(2) 0.0118(5) Uani 1 1 d . . . . .
C8 C -0.2172(5) 0.33826(12) 0.3541(2) 0.0121(5) Uani 1 1 d . . . . .
H8 H -0.3585 0.3487 0.3413 0.015 Uiso 1 1 calc R U . . .
C9 C -0.0625(5) 0.37755(12) 0.3668(2) 0.0127(5) Uani 1 1 d . . . . .
H9 H -0.0984 0.4147 0.3624 0.015 Uiso 1 1 calc R U . . .
C10 C 0.1445(5) 0.36218(12) 0.3857(2) 0.0118(5) Uani 1 1 d . . . . .
C11 C 0.1979(5) 0.30793(14) 0.3942(3) 0.0199(7) Uani 1 1 d . . . . .
H11 H 0.3393 0.2975 0.4079 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0431(5) 0.26866(14) 0.3823(3) 0.0206(7) Uani 1 1 d . . . . .
H12 H 0.0795 0.2316 0.3893 0.025 Uiso 1 1 calc R U . . .
O7 O 0.2042(3) 0.46429(9) 0.48899(16) 0.0111(4) Uani 1 1 d . . . . .
C13 C 0.2733(5) 0.45330(12) 0.4063(2) 0.0106(5) Uani 1 1 d . . . . .
H13 H 0.1645 0.4653 0.3517 0.013 Uiso 1 1 calc R U . . .
C14 C 0.4758(4) 0.48282(12) 0.4034(2) 0.0103(5) Uani 1 1 d . . . . .
H14 H 0.5261 0.4697 0.3478 0.012 Uiso 1 1 calc R U . . .
C15 C 0.6385(4) 0.46799(12) 0.4917(2) 0.0114(5) Uani 1 1 d . . . . .
H15 H 0.6813 0.4296 0.4865 0.014 Uiso 1 1 calc R U . . .
C16 C 0.5584(5) 0.47442(13) 0.5807(2) 0.0121(5) Uani 1 1 d . . . . .
H16 H 0.5496 0.5137 0.5951 0.015 Uiso 1 1 calc R U . . .
C17 C 0.3458(5) 0.44837(13) 0.5731(2) 0.0124(5) Uani 1 1 d . . . . .
H17 H 0.3619 0.4082 0.5730 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2444(5) 0.46435(16) 0.6536(2) 0.0174(6) Uani 1 1 d . . . . .
H18 H 0.1116 0.4448 0.6471 0.021 Uiso 1 1 calc R U . . .
H18A H 0.3351 0.4532 0.7134 0.021 Uiso 1 1 calc R U . . .
O8 O 0.3110(4) 0.39739(9) 0.39621(19) 0.0139(4) Uani 1 1 d . . . . .
O9 O 0.4414(3) 0.53872(9) 0.39378(16) 0.0116(4) Uani 1 1 d . . . . .
O10 O 0.8163(4) 0.50196(10) 0.49892(19) 0.0146(4) Uani 1 1 d . . . . .
H10 H 0.7918 0.5323 0.5196 0.022 Uiso 1 1 calc R U . . .
O11 O 0.7024(4) 0.44879(12) 0.65470(18) 0.0187(5) Uani 1 1 d . . . . .
H11A H 0.7133 0.4670 0.7038 0.028 Uiso 1 1 calc R U . . .
O12 O 0.2071(4) 0.52086(12) 0.6563(2) 0.0207(5) Uani 1 1 d . . . . .
H12A H 0.3144 0.5364 0.6854 0.031 Uiso 1 1 calc R U . . .
O13 O 0.3592(3) 0.52562(9) 0.05213(17) 0.0122(4) Uani 1 1 d . . . . .
C19 C 0.3344(5) 0.50156(12) 0.1366(2) 0.0128(5) Uani 1 1 d . . . . .
H19 H 0.4701 0.5034 0.1823 0.015 Uiso 1 1 calc R U . . .
C20 C 0.1713(5) 0.52998(12) 0.1802(2) 0.0124(5) Uani 1 1 d . . . . .
H20 H 0.1335 0.5052 0.2277 0.015 Uiso 1 1 calc R U . . .
C21 C -0.0254(5) 0.54275(13) 0.1071(2) 0.0118(5) Uani 1 1 d . . . . .
H21 H -0.1005 0.5081 0.0889 0.014 Uiso 1 1 calc R U . . .
C22 C 0.0255(4) 0.56721(11) 0.0203(2) 0.0091(4) Uani 1 1 d . . . . .
H22 H 0.0988 0.6022 0.0374 0.011 Uiso 1 1 calc R U . . .
C23 C 0.1693(4) 0.52904(12) -0.0172(2) 0.0110(5) Uani 1 1 d . . . . .
H23 H 0.1045 0.4925 -0.0276 0.013 Uiso 1 1 calc R U . . .
C24 C 0.2237(5) 0.54884(13) -0.1063(2) 0.0136(5) Uani 1 1 d . . . . .
H24 H 0.3314 0.5251 -0.1222 0.016 Uiso 1 1 calc R U . . .
H24A H 0.0998 0.5466 -0.1578 0.016 Uiso 1 1 calc R U . . .
O14 O 0.2755(4) 0.44649(10) 0.1243(2) 0.0170(5) Uani 1 1 d . . . . .
O15 O 0.2597(4) 0.57745(10) 0.22669(17) 0.0145(4) Uani 1 1 d . . . . .
H15A H 0.3444 0.5689 0.2758 0.022 Uiso 1 1 calc R U . . .
O16 O -0.1605(4) 0.57805(12) 0.13994(17) 0.0184(5) Uani 1 1 d . . . . .
H16A H -0.1095 0.5864 0.1956 0.028 Uiso 1 1 calc R U . . .
O17 O -0.1628(3) 0.57752(9) -0.04692(15) 0.0107(4) Uani 1 1 d . . . . .
H17A H -0.1470 0.6046 -0.0790 0.016 Uiso 1 1 calc R U . . .
O18 O 0.2978(4) 0.60353(9) -0.09794(17) 0.0126(4) Uani 1 1 d . . . . .
H18B H 0.1997 0.6245 -0.0950 0.019 Uiso 1 1 calc R U . . .
Na2 Na 0.5730(2) 0.61351(6) 0.03049(10) 0.0143(2) Uani 1 1 d . . . . .
C25 C 0.4331(5) 0.41016(13) 0.1203(3) 0.0158(6) Uani 1 1 d . . . . .
C26 C 0.6192(6) 0.42518(15) 0.0982(4) 0.0293(10) Uani 1 1 d . . . . .
H26 H 0.6433 0.4619 0.0849 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7699(6) 0.38646(15) 0.0956(4) 0.0291(10) Uani 1 1 d . . . . .
H27 H 0.8988 0.3969 0.0825 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7322(5) 0.33257(12) 0.1121(2) 0.0129(5) Uani 1 1 d . . . . .
C29 C 0.5471(5) 0.31765(12) 0.1341(2) 0.0129(5) Uani 1 1 d . . . . .
H29 H 0.5218 0.2809 0.1461 0.016 Uiso 1 1 calc R U . . .
C30 C 0.3976(5) 0.35672(12) 0.1388(2) 0.0131(5) Uani 1 1 d . . . . .
H30 H 0.2712 0.3465 0.1547 0.016 Uiso 1 1 calc R U . . .
O19 O 0.7216(3) 0.22681(9) 0.01889(17) 0.0117(4) Uani 1 1 d . . . . .
C31 C 0.8542(5) 0.24153(12) 0.1043(2) 0.0113(5) Uani 1 1 d . . . . .
H31 H 0.7862 0.2317 0.1565 0.014 Uiso 1 1 calc R U . . .
C32 C 1.0631(4) 0.21281(12) 0.1190(2) 0.0102(5) Uani 1 1 d . . . . .
H32 H 1.1552 0.2284 0.1759 0.012 Uiso 1 1 calc R U . . .
C33 C 1.1593(4) 0.22495(12) 0.0354(2) 0.0109(5) Uani 1 1 d . . . . .
H33 H 1.1949 0.2642 0.0368 0.013 Uiso 1 1 calc R U . . .
C34 C 1.0154(5) 0.21263(14) -0.0575(2) 0.0147(5) Uani 1 1 d . . . . .
H34 H 1.0023 0.1726 -0.0656 0.018 Uiso 1 1 calc R U . . .
C35 C 0.8001(5) 0.23708(13) -0.0642(2) 0.0131(5) Uani 1 1 d . . . . .
H35 H 0.8094 0.2770 -0.0724 0.016 Uiso 1 1 calc R U . . .
C36 C 0.6373(5) 0.21479(14) -0.1446(2) 0.0157(5) Uani 1 1 d . . . . .
H36 H 0.5078 0.2357 -0.1501 0.019 Uiso 1 1 calc R U . . .
H36A H 0.6854 0.2191 -0.2035 0.019 Uiso 1 1 calc R U . . .
O20 O 0.5971(4) 0.15907(10) -0.13097(18) 0.0167(4) Uani 1 1 d . . . . .
H20A H 0.6283 0.1407 -0.1741 0.025 Uiso 1 1 calc R U . . .
O21 O 0.8945(4) 0.29772(9) 0.10820(19) 0.0136(4) Uani 1 1 d . . . . .
O22 O 1.0395(3) 0.15771(9) 0.13493(15) 0.0098(4) Uani 1 1 d . . . . .
O23 O 1.3469(3) 0.19458(10) 0.04515(19) 0.0144(4) Uani 1 1 d . . . . .
H23A H 1.4370 0.2136 0.0280 0.022 Uiso 1 1 calc R U . . .
O24 O 1.1045(5) 0.23453(19) -0.1295(2) 0.0373(9) Uani 1 1 d . . . . .
H24B H 1.0170 0.2338 -0.1803 0.056 Uiso 1 1 calc R U . . .
O1W O 0.2047(5) 0.04955(16) 0.69237(19) 0.0289(7) Uani 1 1 d D . . . .
H1W H 0.309(6) 0.043(2) 0.669(4) 0.028(15) Uiso 1 1 d D . . . .
H2W H 0.114(8) 0.058(3) 0.645(3) 0.05(2) Uiso 1 1 d D . . . .
O2W O 0.3222(6) 0.02058(14) 0.2083(3) 0.0217(9) Uani 0.797(12) 1 d . . P A 1
O1A O 0.5375(15) 0.8511(3) 0.2016(5) 0.047(2) Uani 0.531(11) 1 d . . P B 3
C1A C 0.4260(19) 0.8867(5) 0.1338(7) 0.040(2) Uani 0.531(11) 1 d . . P B 3
H37 H 0.4403 0.9259 0.1463 0.048 Uiso 0.531(11) 1 calc R U P B 3
H38 H 0.2878 0.8750 0.0991 0.048 Uiso 0.531(11) 1 calc R U P B 3
C2A C 0.6032(15) 0.8580(4) 0.1170(6) 0.0299(18) Uani 0.531(11) 1 d . . P B 3
H39 H 0.5667 0.8270 0.0730 0.036 Uiso 0.531(11) 1 calc R U P B 3
C3A C 0.811(2) 0.8798(4) 0.1203(7) 0.041(2) Uani 0.531(11) 1 d . . P B 3
H40 H 0.8343 0.8823 0.0568 0.061 Uiso 0.531(11) 1 calc R U P B 3
H41 H 0.8218 0.9158 0.1486 0.061 Uiso 0.531(11) 1 calc R U P B 3
H42 H 0.9141 0.8558 0.1576 0.061 Uiso 0.531(11) 1 calc R U P B 3
O1B O 0.0834(19) 0.7511(4) 0.3159(6) 0.124(4) Uani 1 1 d . . . . .
C1B C -0.033(3) 0.7934(6) 0.3634(12) 0.125(5) Uani 1 1 d . . . . .
H43 H -0.1616 0.8092 0.3263 0.150 Uiso 1 1 calc R U . . .
H44 H -0.0268 0.7897 0.4311 0.150 Uiso 1 1 calc R U . . .
C2B C 0.156(2) 0.8029(4) 0.3337(9) 0.088(3) Uani 1 1 d . . . . .
H45 H 0.1417 0.8263 0.2772 0.105 Uiso 1 1 calc R U . . .
C3B C 0.343(2) 0.8077(4) 0.3973(8) 0.092(4) Uani 1 1 d . . . . .
H46 H 0.3808 0.8459 0.4052 0.138 Uiso 1 1 calc R U . . .
H47 H 0.3293 0.7926 0.4574 0.138 Uiso 1 1 calc R U . . .
H48 H 0.4499 0.7880 0.3742 0.138 Uiso 1 1 calc R U . . .
O3W O 0.323(4) -0.0151(8) 0.1612(15) 0.043(6) Uani 0.203(12) 1 d . . P A 2
O4W O 0.994(6) 0.862(3) 0.151(4) 0.33(4) Uani 0.469(11) 1 d . . P B 4


_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
O1 C1 1.412(4) . ?
O1 C5 1.449(4) . ?
O1 Na1 2.532(3) . ?
C1 O2 1.423(4) . ?
C1 C2 1.530(4) . ?
C2 O3 1.414(4) . ?
C2 C3 1.533(4) . ?
C3 O4 1.422(4) . ?
C3 C4 1.524(4) . ?
C4 O5 1.422(4) . ?
C4 C5 1.536(4) . ?
C5 C6 1.517(5) . ?
C6 O6 1.430(4) . ?
O2 C7 1.387(4) . ?
Na1 O12 2.349(3) 2_546 ?
Na1 O5 2.399(3) 1_655 ?
Na1 O10 2.410(3) 2_646 ?
Na1 O6 2.434(3) . ?
Na1 O4 2.441(3) 1_655 ?
O4 Na1 2.440(3) 1_455 ?
O5 Na1 2.399(3) 1_455 ?
C7 C12 1.391(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.392(4) . ?
C10 O8 1.388(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.397(5) . ?
O7 C13 1.413(4) . ?
O7 C17 1.436(4) . ?
C13 O8 1.421(4) . ?
C13 C14 1.536(4) . ?
C14 O9 1.406(4) . ?
C14 C15 1.541(4) . ?
C15 O10 1.433(4) . ?
C15 C16 1.520(4) . ?
C16 O11 1.431(4) . ?
C16 C17 1.531(4) . ?
C17 C18 1.532(5) . ?
C18 O12 1.423(5) . ?
O10 Na1 2.410(3) 2_656 ?
O12 Na1 2.349(3) 2_556 ?
O13 C19 1.417(4) . ?
O13 C23 1.440(4) . ?
O13 Na2 2.653(3) . ?
C19 O14 1.420(4) . ?
C19 C20 1.540(4) . ?
C20 O15 1.421(4) . ?
C20 C21 1.532(4) . ?
C21 O16 1.409(4) . ?
C21 C22 1.512(4) . ?
C22 O17 1.437(4) . ?
C22 C23 1.526(4) . ?
C23 C24 1.512(4) . ?
C24 O18 1.437(4) . ?
O14 C25 1.389(4) . ?
O16 Na2 2.291(3) 1_455 ?
O17 Na2 2.450(3) 1_455 ?
O18 Na2 2.337(3) . ?
Na2 O16 2.291(3) 1_655 ?
Na2 O20 2.331(3) 2_655 ?
Na2 O23 2.408(3) 2_755 ?
Na2 O17 2.450(3) 1_655 ?
C25 C30 1.382(4) . ?
C25 C26 1.391(5) . ?
C26 C27 1.391(5) . ?
C27 C28 1.389(5) . ?
C28 C29 1.384(4) . ?
C28 O21 1.389(4) . ?
C29 C30 1.397(4) . ?
O19 C31 1.414(4) . ?
O19 C35 1.447(4) . ?
C31 O21 1.416(4) . ?
C31 C32 1.530(4) . ?
C32 O22 1.399(4) . ?
C32 C33 1.529(4) . ?
C33 O23 1.433(4) . ?
C33 C34 1.517(5) . ?
C34 O24 1.424(4) . ?
C34 C35 1.533(4) . ?
C35 C36 1.520(5) . ?
C36 O20 1.428(4) . ?
O20 Na2 2.331(3) 2_645 ?
O23 Na2 2.408(3) 2_745 ?
O1A C2A 1.412(11) . ?
O1A C1A 1.412(14) . ?
C1A C2A 1.437(15) . ?
C2A C3A 1.467(16) . ?
O1B C2B 1.374(15) . ?
O1B C1B 1.550(17) . ?
C1B C2B 1.43(2) . ?
C2B C3B 1.386(16) . ?

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
C1 O1 C5 113.6(2) . . ?
C1 O1 Na1 121.20(18) . . ?
C5 O1 Na1 110.77(17) . . ?
O1 C1 O2 112.0(3) . . ?
O1 C1 C2 112.5(2) . . ?
O2 C1 C2 107.5(2) . . ?
O3 C2 C1 108.9(2) . . ?
O3 C2 C3 107.8(2) . . ?
C1 C2 C3 110.5(2) . . ?
O4 C3 C4 109.9(2) . . ?
O4 C3 C2 111.8(3) . . ?
C4 C3 C2 108.8(2) . . ?
O5 C4 C3 110.2(2) . . ?
O5 C4 C5 111.8(2) . . ?
C3 C4 C5 108.4(2) . . ?
O1 C5 C6 105.7(2) . . ?
O1 C5 C4 108.5(2) . . ?
C6 C5 C4 113.8(3) . . ?
O6 C6 C5 111.4(3) . . ?
C7 O2 C1 116.7(2) . . ?
O12 Na1 O5 159.78(11) 2_546 1_655 ?
O12 Na1 O10 81.65(10) 2_546 2_646 ?
O5 Na1 O10 82.12(9) 1_655 2_646 ?
O12 Na1 O6 93.33(10) 2_546 . ?
O5 Na1 O6 96.10(9) 1_655 . ?
O10 Na1 O6 81.43(9) 2_646 . ?
O12 Na1 O4 107.63(11) 2_546 1_655 ?
O5 Na1 O4 70.41(9) 1_655 1_655 ?
O10 Na1 O4 119.13(10) 2_646 1_655 ?
O6 Na1 O4 151.99(11) . 1_655 ?
O12 Na1 O1 101.87(10) 2_546 . ?
O5 Na1 O1 98.16(9) 1_655 . ?
O10 Na1 O1 151.15(10) 2_646 . ?
O6 Na1 O1 69.83(8) . . ?
O4 Na1 O1 87.44(9) 1_655 . ?
C3 O4 Na1 113.44(19) . 1_455 ?
C4 O5 Na1 112.06(18) . 1_455 ?
C6 O6 Na1 109.71(19) . . ?
O2 C7 C12 123.7(3) . . ?
O2 C7 C8 116.6(3) . . ?
C12 C7 C8 119.7(3) . . ?
C7 C8 C9 119.9(3) . . ?
C10 C9 C8 119.9(3) . . ?
O8 C10 C11 114.7(3) . . ?
O8 C10 C9 125.1(3) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 119.8(3) . . ?
C7 C12 C11 120.3(3) . . ?
C13 O7 C17 114.4(2) . . ?
O7 C13 O8 111.9(2) . . ?
O7 C13 C14 112.2(2) . . ?
O8 C13 C14 106.7(2) . . ?
O9 C14 C13 110.4(2) . . ?
O9 C14 C15 112.9(2) . . ?
C13 C14 C15 108.7(2) . . ?
O10 C15 C16 107.9(2) . . ?
O10 C15 C14 109.7(2) . . ?
C16 C15 C14 112.8(2) . . ?
O11 C16 C15 107.9(2) . . ?
O11 C16 C17 108.7(3) . . ?
C15 C16 C17 112.3(3) . . ?
O7 C17 C16 111.5(2) . . ?
O7 C17 C18 106.2(2) . . ?
C16 C17 C18 112.6(3) . . ?
O12 C18 C17 112.5(3) . . ?
C10 O8 C13 118.1(2) . . ?
C15 O10 Na1 140.41(19) . 2_656 ?
C18 O12 Na1 137.3(2) . 2_556 ?
C19 O13 C23 113.2(2) . . ?
C19 O13 Na2 127.98(19) . . ?
C23 O13 Na2 105.96(17) . . ?
O13 C19 O14 111.9(3) . . ?
O13 C19 C20 113.3(2) . . ?
O14 C19 C20 107.1(2) . . ?
O15 C20 C21 111.5(2) . . ?
O15 C20 C19 108.9(2) . . ?
C21 C20 C19 111.7(3) . . ?
O16 C21 C22 108.2(2) . . ?
O16 C21 C20 113.3(3) . . ?
C22 C21 C20 111.3(2) . . ?
O17 C22 C21 109.4(2) . . ?
O17 C22 C23 112.3(2) . . ?
C21 C22 C23 108.9(2) . . ?
O13 C23 C24 107.2(2) . . ?
O13 C23 C22 107.5(2) . . ?
C24 C23 C22 113.2(2) . . ?
O18 C24 C23 111.8(3) . . ?
C25 O14 C19 116.1(2) . . ?
C21 O16 Na2 116.64(19) . 1_455 ?
C22 O17 Na2 110.31(17) . 1_455 ?
C24 O18 Na2 111.20(19) . . ?
O16 Na2 O20 98.41(10) 1_655 2_655 ?
O16 Na2 O18 151.03(12) 1_655 . ?
O20 Na2 O18 99.33(10) 2_655 . ?
O16 Na2 O23 115.48(11) 1_655 2_755 ?
O20 Na2 O23 94.15(10) 2_655 2_755 ?
O18 Na2 O23 85.83(9) . 2_755 ?
O16 Na2 O17 70.51(9) 1_655 1_655 ?
O20 Na2 O17 163.78(11) 2_655 1_655 ?
O18 Na2 O17 95.66(9) . 1_655 ?
O23 Na2 O17 80.76(9) 2_755 1_655 ?
O16 Na2 O13 87.24(10) 1_655 . ?
O20 Na2 O13 88.76(9) 2_655 . ?
O18 Na2 O13 70.48(8) . . ?
O23 Na2 O13 156.29(10) 2_755 . ?
O17 Na2 O13 102.11(9) 1_655 . ?
C30 C25 O14 116.8(3) . . ?
C30 C25 C26 119.9(3) . . ?
O14 C25 C26 123.3(3) . . ?
C25 C26 C27 120.0(3) . . ?
C28 C27 C26 120.0(3) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 O21 125.1(3) . . ?
C27 C28 O21 114.8(3) . . ?
C28 C29 C30 120.0(3) . . ?
C25 C30 C29 120.1(3) . . ?
C31 O19 C35 115.7(2) . . ?
O19 C31 O21 111.4(3) . . ?
O19 C31 C32 112.1(2) . . ?
O21 C31 C32 107.1(2) . . ?
O22 C32 C33 114.0(2) . . ?
O22 C32 C31 110.3(2) . . ?
C33 C32 C31 108.4(2) . . ?
O23 C33 C34 110.3(3) . . ?
O23 C33 C32 108.6(2) . . ?
C34 C33 C32 113.1(2) . . ?
O24 C34 C33 108.1(3) . . ?
O24 C34 C35 109.3(3) . . ?
C33 C34 C35 111.9(3) . . ?
O19 C35 C36 105.5(2) . . ?
O19 C35 C34 112.0(3) . . ?
C36 C35 C34 113.6(3) . . ?
O20 C36 C35 111.4(3) . . ?
C36 O20 Na2 133.4(2) . 2_645 ?
C28 O21 C31 118.2(2) . . ?
C33 O23 Na2 131.61(19) . 2_745 ?
C2A O1A C1A 61.2(7) . . ?
O1A C1A C2A 59.4(7) . . ?
O1A C2A C1A 59.4(7) . . ?
O1A C2A C3A 118.7(8) . . ?
C1A C2A C3A 127.4(9) . . ?
C2B O1B C1B 58.1(9) . . ?
C2B C1B O1B 54.8(8) . . ?
O1B C2B C3B 115.6(10) . . ?
O1B C2B C1B 67.2(10) . . ?
C3B C2B C1B 121.4(13) . . ?

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
C5 O1 C1 O2 64.6(3) . . . . ?
Na1 O1 C1 O2 -159.62(17) . . . . ?
C5 O1 C1 C2 -56.6(3) . . . . ?
Na1 O1 C1 C2 79.1(3) . . . . ?
O1 C1 C2 O3 -66.1(3) . . . . ?
O2 C1 C2 O3 170.1(2) . . . . ?
O1 C1 C2 C3 52.1(3) . . . . ?
O2 C1 C2 C3 -71.7(3) . . . . ?
O3 C2 C3 O4 -56.6(3) . . . . ?
C1 C2 C3 O4 -175.4(2) . . . . ?
O3 C2 C3 C4 65.0(3) . . . . ?
C1 C2 C3 C4 -53.9(3) . . . . ?
O4 C3 C4 O5 -55.4(3) . . . . ?
C2 C3 C4 O5 -178.1(2) . . . . ?
O4 C3 C4 C5 -178.0(2) . . . . ?
C2 C3 C4 C5 59.3(3) . . . . ?
C1 O1 C5 C6 -176.3(2) . . . . ?
Na1 O1 C5 C6 43.3(3) . . . . ?
C1 O1 C5 C4 61.3(3) . . . . ?
Na1 O1 C5 C4 -79.1(2) . . . . ?
O5 C4 C5 O1 176.4(2) . . . . ?
C3 C4 C5 O1 -62.0(3) . . . . ?
O5 C4 C5 C6 59.0(3) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
O1 C5 C6 O6 -65.4(3) . . . . ?
C4 C5 C6 O6 53.6(3) . . . . ?
O1 C1 O2 C7 75.1(3) . . . . ?
C2 C1 O2 C7 -160.8(3) . . . . ?
C4 C3 O4 Na1 35.7(3) . . . 1_455 ?
C2 C3 O4 Na1 156.60(19) . . . 1_455 ?
C3 C4 O5 Na1 46.7(3) . . . 1_455 ?
C5 C4 O5 Na1 167.29(19) . . . 1_455 ?
C5 C6 O6 Na1 51.9(3) . . . . ?
C1 O2 C7 C12 -12.1(5) . . . . ?
C1 O2 C7 C8 168.3(3) . . . . ?
O2 C7 C8 C9 -178.2(3) . . . . ?
C12 C7 C8 C9 2.1(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 O8 177.5(3) . . . . ?
C8 C9 C10 C11 -1.4(5) . . . . ?
O8 C10 C11 C12 -178.2(4) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
O2 C7 C12 C11 177.7(4) . . . . ?
C8 C7 C12 C11 -2.7(6) . . . . ?
C10 C11 C12 C7 1.2(6) . . . . ?
C17 O7 C13 O8 59.4(3) . . . . ?
C17 O7 C13 C14 -60.5(3) . . . . ?
O7 C13 C14 O9 -69.1(3) . . . . ?
O8 C13 C14 O9 168.0(2) . . . . ?
O7 C13 C14 C15 55.2(3) . . . . ?
O8 C13 C14 C15 -67.7(3) . . . . ?
O9 C14 C15 O10 -47.2(3) . . . . ?
C13 C14 C15 O10 -170.0(2) . . . . ?
O9 C14 C15 C16 73.1(3) . . . . ?
C13 C14 C15 C16 -49.6(3) . . . . ?
O10 C15 C16 O11 -71.1(3) . . . . ?
C14 C15 C16 O11 167.5(3) . . . . ?
O10 C15 C16 C17 169.2(2) . . . . ?
C14 C15 C16 C17 47.8(3) . . . . ?
C13 O7 C17 C16 56.2(3) . . . . ?
C13 O7 C17 C18 179.2(3) . . . . ?
O11 C16 C17 O7 -168.2(3) . . . . ?
C15 C16 C17 O7 -49.0(3) . . . . ?
O11 C16 C17 C18 72.5(3) . . . . ?
C15 C16 C17 C18 -168.2(3) . . . . ?
O7 C17 C18 O12 -60.4(3) . . . . ?
C16 C17 C18 O12 61.9(3) . . . . ?
C11 C10 O8 C13 -168.3(3) . . . . ?
C9 C10 O8 C13 12.7(5) . . . . ?
O7 C13 O8 C10 64.2(3) . . . . ?
C14 C13 O8 C10 -172.7(3) . . . . ?
C16 C15 O10 Na1 -25.8(4) . . . 2_656 ?
C14 C15 O10 Na1 97.4(3) . . . 2_656 ?
C17 C18 O12 Na1 77.8(4) . . . 2_556 ?
C23 O13 C19 O14 65.4(3) . . . . ?
Na2 O13 C19 O14 -159.00(18) . . . . ?
C23 O13 C19 C20 -55.8(3) . . . . ?
Na2 O13 C19 C20 79.8(3) . . . . ?
O13 C19 C20 O15 -78.7(3) . . . . ?
O14 C19 C20 O15 157.4(2) . . . . ?
O13 C19 C20 C21 44.8(3) . . . . ?
O14 C19 C20 C21 -79.1(3) . . . . ?
O15 C20 C21 O16 -45.8(4) . . . . ?
C19 C20 C21 O16 -167.9(3) . . . . ?
O15 C20 C21 C22 76.4(3) . . . . ?
C19 C20 C21 C22 -45.7(3) . . . . ?
O16 C21 C22 O17 -56.0(3) . . . . ?
C20 C21 C22 O17 178.9(2) . . . . ?
O16 C21 C22 C23 -179.1(2) . . . . ?
C20 C21 C22 C23 55.8(3) . . . . ?
C19 O13 C23 C24 -173.1(2) . . . . ?
Na2 O13 C23 C24 41.9(2) . . . . ?
C19 O13 C23 C22 64.9(3) . . . . ?
Na2 O13 C23 C22 -80.1(2) . . . . ?
O17 C22 C23 O13 174.7(2) . . . . ?
C21 C22 C23 O13 -63.9(3) . . . . ?
O17 C22 C23 C24 56.6(3) . . . . ?
C21 C22 C23 C24 177.9(3) . . . . ?
O13 C23 C24 O18 -67.1(3) . . . . ?
C22 C23 C24 O18 51.3(3) . . . . ?
O13 C19 O14 C25 79.1(4) . . . . ?
C20 C19 O14 C25 -156.2(3) . . . . ?
C22 C21 O16 Na2 44.4(3) . . . 1_455 ?
C20 C21 O16 Na2 168.3(2) . . . 1_455 ?
C21 C22 O17 Na2 40.7(3) . . . 1_455 ?
C23 C22 O17 Na2 161.78(18) . . . 1_455 ?
C23 C24 O18 Na2 54.0(3) . . . . ?
C19 O14 C25 C30 159.5(3) . . . . ?
C19 O14 C25 C26 -21.0(6) . . . . ?
C30 C25 C26 C27 -0.6(7) . . . . ?
O14 C25 C26 C27 180.0(5) . . . . ?
C25 C26 C27 C28 2.0(8) . . . . ?
C26 C27 C28 C29 -2.1(7) . . . . ?
C26 C27 C28 O21 -179.6(4) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
O21 C28 C29 C30 177.9(3) . . . . ?
O14 C25 C30 C29 178.6(3) . . . . ?
C26 C25 C30 C29 -0.8(6) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C35 O19 C31 O21 61.9(3) . . . . ?
C35 O19 C31 C32 -58.2(3) . . . . ?
O19 C31 C32 O22 -69.5(3) . . . . ?
O21 C31 C32 O22 168.0(2) . . . . ?
O19 C31 C32 C33 56.0(3) . . . . ?
O21 C31 C32 C33 -66.6(3) . . . . ?
O22 C32 C33 O23 -52.1(3) . . . . ?
C31 C32 C33 O23 -175.3(2) . . . . ?
O22 C32 C33 C34 70.8(3) . . . . ?
C31 C32 C33 C34 -52.5(3) . . . . ?
O23 C33 C34 O24 -68.8(3) . . . . ?
C32 C33 C34 O24 169.4(3) . . . . ?
O23 C33 C34 C35 170.8(2) . . . . ?
C32 C33 C34 C35 49.0(4) . . . . ?
C31 O19 C35 C36 176.5(2) . . . . ?
C31 O19 C35 C34 52.5(3) . . . . ?
O24 C34 C35 O19 -166.2(3) . . . . ?
C33 C34 C35 O19 -46.5(4) . . . . ?
O24 C34 C35 C36 74.4(4) . . . . ?
C33 C34 C35 C36 -165.9(3) . . . . ?
O19 C35 C36 O20 -56.4(3) . . . . ?
C34 C35 C36 O20 66.6(3) . . . . ?
C35 C36 O20 Na2 72.2(4) . . . 2_645 ?
C29 C28 O21 C31 15.9(5) . . . . ?
C27 C28 O21 C31 -166.7(4) . . . . ?
O19 C31 O21 C28 67.5(4) . . . . ?
C32 C31 O21 C28 -169.6(3) . . . . ?
C34 C33 O23 Na2 -21.0(4) . . . 2_745 ?
C32 C33 O23 Na2 103.5(3) . . . 2_745 ?
C1A O1A C2A C3A 118.7(10) . . . . ?
O1A C1A C2A C3A -104.5(11) . . . . ?
C1B O1B C2B C3B 115.2(15) . . . . ?
O1B C1B C2B C3B -107.0(12) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.097



