data_4 _audit_creation_method SHELXL-97 _publ_contact_author ; Prof. Ashwini Nangia School of Chemistry Univerisity of Hyderabad Hyderabad 500 046 India ; _publ_contact_author_email 'ansc@uohyd.ernet.in' _publ_contact_author_phone '91 40 23011338' _publ_contact_author_fax '91 40 23011338' loop_ _publ_author_name 'Balakrishna R. Bhogala' 'Peddy Vishweshwar' 'Ashwini Nangia' _journal_name_full '?' _exptl_crystal_preparation Methanol/Water _chemical_name_systematic ; Sodium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate ; _chemical_melting_point '595' _chemical_formula_moiety '(C9 H11 O6-) Na+' _chemical_formula_sum 'C9 H11 Na O6' _chemical_formula_weight 238.17 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.2006(14) _cell_length_b 4.9116(8) _cell_length_c 21.385(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.835(5) _cell_angle_gamma 90.00 _cell_volume 959.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 712 _cell_measurement_theta_min 4.26 _cell_measurement_theta_max 28.15 _exptl_crystal_description 'rectangula' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method ? _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.176 _exptl_absorpt_correction_type 'integration' _exptl_absorpt_correction_T_min 0.9766 _exptl_absorpt_correction_T_max 0.9923 _exptl_absorpt_process_details 'Bruker XPREP (Bruker, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7977 _diffrn_reflns_av_R_equivalents 0.0779 _diffrn_reflns_av_sigmaI/netI 0.0761 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 28.31 _reflns_number_total 2371 _reflns_number_gt 1543 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART-NT (Bruker, 1998)' _computing_cell_refinement 'Bruker SAINT+ (Bruker, 1999a)' _computing_data_reduction 'Bruker XPREP (Bruker, 1999a)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLUTON (Spek, 1992)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 2371 _refine_ls_number_parameters 153 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0826 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0946 _refine_ls_wR_factor_gt 0.0846 _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_restrained_S_all 0.936 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Na1 Na -0.30788(8) -0.23266(16) 0.81142(3) 0.0160(2) Uani 1 1 d . . . O4 O 0.49331(16) 0.1735(3) 0.78095(7) 0.0193(3) Uani 1 1 d . . . O1 O 0.22495(17) 0.5042(3) 1.03911(7) 0.0227(4) Uani 1 1 d . . . C3 C 0.2388(2) 0.1391(4) 0.96901(9) 0.0118(4) Uani 1 1 d . . . H3 H 0.2483 -0.0597 0.9695 0.014 Uiso 1 1 calc R . . C6 C 0.19337(19) 0.2236(4) 0.83101(9) 0.0136(4) Uani 1 1 d . . . H6A H 0.1818 0.4191 0.8264 0.016 Uiso 1 1 calc R . . H6B H 0.1853 0.1443 0.7892 0.016 Uiso 1 1 calc R . . C4 C 0.36025(19) 0.2581(4) 0.93425(8) 0.0139(4) Uani 1 1 d . . . H4A H 0.3549 0.4553 0.9351 0.017 Uiso 1 1 calc R . . H4B H 0.4547 0.2042 0.9557 0.017 Uiso 1 1 calc R . . C5 C 0.34692(19) 0.1607(4) 0.86595(9) 0.0123(4) Uani 1 1 d . . . H5 H 0.3654 -0.0357 0.8649 0.015 Uiso 1 1 calc R . . C1 C 0.0708(2) 0.1110(4) 0.86636(8) 0.0116(4) Uani 1 1 d . . . H1A H 0.0779 -0.0881 0.8672 0.014 Uiso 1 1 calc R . . C2 C 0.08786(19) 0.2145(4) 0.93365(8) 0.0136(4) Uani 1 1 d . . . H2A H 0.0114 0.1371 0.9557 0.016 Uiso 1 1 calc R . . H2B H 0.0765 0.4109 0.9335 0.016 Uiso 1 1 calc R . . C8 C 0.24700(19) 0.2385(4) 1.03601(9) 0.0129(4) Uani 1 1 d . . . C7 C 0.45491(19) 0.3089(4) 0.83037(9) 0.0135(4) Uani 1 1 d . . . O6 O -0.14163(14) 0.3985(3) 0.84531(6) 0.0171(3) Uani 1 1 d . . . O5 O -0.12297(13) 0.0422(3) 0.78295(6) 0.0125(3) Uani 1 1 d . . . O3 O 0.49707(15) 0.5372(3) 0.84354(7) 0.0213(3) Uani 1 1 d . . . C9 C -0.0758(2) 0.1902(4) 0.82977(9) 0.0118(4) Uani 1 1 d . . . O2 O 0.26862(15) 0.0944(3) 1.08206(6) 0.0205(3) Uani 1 1 d . . . H4C H 0.537(3) 0.294(5) 0.7584(12) 0.037(7) Uiso 1 1 d . . . H1C H 0.215(3) 0.551(6) 1.0769(14) 0.055(9) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Na1 0.0163(4) 0.0197(4) 0.0120(4) -0.0015(3) 0.0021(3) -0.0052(3) O4 0.0241(8) 0.0199(8) 0.0157(7) -0.0021(6) 0.0101(6) -0.0042(6) O1 0.0397(9) 0.0163(8) 0.0120(8) -0.0025(6) 0.0018(7) 0.0079(7) C3 0.0134(9) 0.0125(10) 0.0095(9) 0.0004(8) 0.0012(7) 0.0004(8) C6 0.0127(9) 0.0170(10) 0.0112(9) 0.0005(8) 0.0021(7) -0.0017(8) C4 0.0110(9) 0.0193(11) 0.0112(9) -0.0002(8) 0.0012(7) 0.0019(8) C5 0.0124(9) 0.0124(10) 0.0121(10) -0.0011(8) 0.0021(7) 0.0008(7) C1 0.0120(9) 0.0116(10) 0.0108(10) -0.0003(8) -0.0005(7) -0.0013(7) C2 0.0122(9) 0.0181(11) 0.0109(9) 0.0020(8) 0.0028(7) -0.0003(8) C8 0.0084(9) 0.0151(10) 0.0153(10) -0.0008(9) 0.0012(7) -0.0029(8) C7 0.0085(9) 0.0185(11) 0.0131(10) 0.0006(8) -0.0005(7) 0.0013(8) O6 0.0178(7) 0.0170(8) 0.0161(8) -0.0017(6) 0.0001(6) 0.0049(6) O5 0.0120(7) 0.0173(8) 0.0081(7) -0.0015(6) 0.0003(5) -0.0014(6) O3 0.0230(8) 0.0181(8) 0.0248(8) -0.0050(7) 0.0106(6) -0.0079(6) C9 0.0107(9) 0.0167(10) 0.0084(9) 0.0027(8) 0.0030(7) -0.0020(8) O2 0.0310(9) 0.0196(8) 0.0103(7) 0.0008(6) -0.0003(6) -0.0026(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Na1 O3 2.2942(15) 1_445 ? Na1 O5 2.3095(15) . ? Na1 O5 2.3227(15) 2_446 ? Na1 O2 2.3633(15) 3_557 ? Na1 O6 2.4255(16) 1_545 ? Na1 O4 2.7325(17) 1_455 ? Na1 C9 2.971(2) . ? Na1 C9 3.104(2) 2_446 ? Na1 Na1 3.8382(11) 2_446 ? Na1 Na1 3.8382(11) 2_456 ? O4 C7 1.331(2) . ? O4 Na1 2.7325(17) 1_655 ? O4 H4C 0.89(3) . ? O1 C8 1.323(2) . ? O1 H1C 0.86(3) . ? C3 C8 1.507(3) . ? C3 C4 1.530(3) . ? C3 C2 1.545(3) . ? C3 H3 0.9800 . ? C6 C1 1.534(2) . ? C6 C5 1.549(3) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C4 C5 1.528(3) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C7 1.509(3) . ? C5 H5 0.9800 . ? C1 C2 1.517(3) . ? C1 C9 1.527(3) . ? C1 H1A 0.9800 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C8 O2 1.210(2) . ? C7 O3 1.209(2) . ? O6 C9 1.253(2) . ? O6 Na1 2.4255(16) 1_565 ? O5 C9 1.271(2) . ? O5 Na1 2.3226(15) 2_456 ? O3 Na1 2.2942(15) 1_665 ? C9 Na1 3.104(2) 2_456 ? O2 Na1 2.3633(15) 3_557 ? 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 O3 Na1 O5 173.68(6) 1_445 . ? O3 Na1 O5 83.25(5) 1_445 2_446 ? O5 Na1 O5 100.57(4) . 2_446 ? O3 Na1 O2 83.59(5) 1_445 3_557 ? O5 Na1 O2 93.05(5) . 3_557 ? O5 Na1 O2 165.69(6) 2_446 3_557 ? O3 Na1 O6 91.75(6) 1_445 1_545 ? O5 Na1 O6 93.28(5) . 1_545 ? O5 Na1 O6 90.10(5) 2_446 1_545 ? O2 Na1 O6 84.72(5) 3_557 1_545 ? O3 Na1 O4 84.60(5) 1_445 1_455 ? O5 Na1 O4 90.21(5) . 1_455 ? O5 Na1 O4 91.95(5) 2_446 1_455 ? O2 Na1 O4 92.36(5) 3_557 1_455 ? O6 Na1 O4 175.57(5) 1_545 1_455 ? O3 Na1 C9 151.68(6) 1_445 . ? O5 Na1 C9 23.92(5) . . ? O5 Na1 C9 124.46(5) 2_446 . ? O2 Na1 C9 69.31(5) 3_557 . ? O6 Na1 C9 93.73(6) 1_545 . ? O4 Na1 C9 88.35(5) 1_455 . ? O3 Na1 C9 92.28(6) 1_445 2_446 ? O5 Na1 C9 89.68(5) . 2_446 ? O5 Na1 C9 21.52(5) 2_446 2_446 ? O2 Na1 C9 165.49(6) 3_557 2_446 ? O6 Na1 C9 109.36(5) 1_545 2_446 ? O4 Na1 C9 73.36(5) 1_455 2_446 ? C9 Na1 C9 111.89(5) . 2_446 ? O3 Na1 Na1 100.39(4) 1_445 2_446 ? O5 Na1 Na1 85.44(4) . 2_446 ? O5 Na1 Na1 33.93(3) 2_446 2_446 ? O2 Na1 Na1 145.14(5) 3_557 2_446 ? O6 Na1 Na1 60.67(3) 1_545 2_446 ? O4 Na1 Na1 122.43(4) 1_455 2_446 ? C9 Na1 Na1 106.51(5) . 2_446 ? C9 Na1 Na1 49.29(4) 2_446 2_446 ? O3 Na1 Na1 144.18(6) 1_445 2_456 ? O5 Na1 Na1 34.15(3) . 2_456 ? O5 Na1 Na1 77.27(4) 2_446 2_456 ? O2 Na1 Na1 116.92(4) 3_557 2_456 ? O6 Na1 Na1 117.77(5) 1_545 2_456 ? O4 Na1 Na1 66.55(3) 1_455 2_456 ? C9 Na1 Na1 52.37(4) . 2_456 ? C9 Na1 Na1 60.26(4) 2_446 2_456 ? Na1 Na1 Na1 79.56(3) 2_446 2_456 ? C7 O4 Na1 114.11(12) . 1_655 ? C7 O4 H4C 106.2(17) . . ? Na1 O4 H4C 106.4(16) 1_655 . ? C8 O1 H1C 110(2) . . ? C8 C3 C4 112.43(16) . . ? C8 C3 C2 109.12(14) . . ? C4 C3 C2 109.67(15) . . ? C8 C3 H3 108.5 . . ? C4 C3 H3 108.5 . . ? C2 C3 H3 108.5 . . ? C1 C6 C5 111.86(15) . . ? C1 C6 H6A 109.2 . . ? C5 C6 H6A 109.2 . . ? C1 C6 H6B 109.2 . . ? C5 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? C5 C4 C3 111.38(16) . . ? C5 C4 H4A 109.4 . . ? C3 C4 H4A 109.4 . . ? C5 C4 H4B 109.4 . . ? C3 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? C7 C5 C4 110.37(16) . . ? C7 C5 C6 106.15(15) . . ? C4 C5 C6 111.31(15) . . ? C7 C5 H5 109.7 . . ? C4 C5 H5 109.7 . . ? C6 C5 H5 109.7 . . ? C2 C1 C9 112.72(15) . . ? C2 C1 C6 110.33(15) . . ? C9 C1 C6 108.18(15) . . ? C2 C1 H1A 108.5 . . ? C9 C1 H1A 108.5 . . ? C6 C1 H1A 108.5 . . ? C1 C2 C3 111.68(15) . . ? C1 C2 H2A 109.3 . . ? C3 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? C3 C2 H2B 109.3 . . ? H2A C2 H2B 107.9 . . ? O2 C8 O1 123.20(18) . . ? O2 C8 C3 124.67(18) . . ? O1 C8 C3 112.11(17) . . ? O3 C7 O4 122.67(17) . . ? O3 C7 C5 122.86(17) . . ? O4 C7 C5 114.36(17) . . ? C9 O6 Na1 146.89(12) . 1_565 ? C9 O5 Na1 108.64(11) . . ? C9 O5 Na1 116.39(12) . 2_456 ? Na1 O5 Na1 111.91(5) . 2_456 ? C7 O3 Na1 128.91(12) . 1_665 ? O6 C9 O5 123.05(17) . . ? O6 C9 C1 119.81(17) . . ? O5 C9 C1 117.10(16) . . ? O6 C9 Na1 104.09(12) . . ? O5 C9 Na1 47.44(9) . . ? C1 C9 Na1 117.81(12) . . ? O6 C9 Na1 92.11(11) . 2_456 ? O5 C9 Na1 42.09(9) . 2_456 ? C1 C9 Na1 135.29(11) . 2_456 ? Na1 C9 Na1 78.34(5) . 2_456 ? C8 O2 Na1 127.43(13) . 3_557 ? 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 C8 C3 C4 C5 -178.37(16) . . . . ? C2 C3 C4 C5 -56.8(2) . . . . ? C3 C4 C5 C7 172.51(16) . . . . ? C3 C4 C5 C6 54.9(2) . . . . ? C1 C6 C5 C7 -173.71(16) . . . . ? C1 C6 C5 C4 -53.6(2) . . . . ? C5 C6 C1 C2 54.5(2) . . . . ? C5 C6 C1 C9 178.20(15) . . . . ? C9 C1 C2 C3 -178.29(15) . . . . ? C6 C1 C2 C3 -57.2(2) . . . . ? C8 C3 C2 C1 -178.00(16) . . . . ? C4 C3 C2 C1 58.4(2) . . . . ? C4 C3 C8 O2 -116.8(2) . . . . ? C2 C3 C8 O2 121.3(2) . . . . ? C4 C3 C8 O1 64.3(2) . . . . ? C2 C3 C8 O1 -57.6(2) . . . . ? Na1 O4 C7 O3 106.18(19) 1_655 . . . ? Na1 O4 C7 C5 -77.59(17) 1_655 . . . ? C4 C5 C7 O3 -28.9(3) . . . . ? C6 C5 C7 O3 91.8(2) . . . . ? C4 C5 C7 O4 154.83(16) . . . . ? C6 C5 C7 O4 -84.43(19) . . . . ? O3 Na1 O5 C9 50.8(6) 1_445 . . . ? O5 Na1 O5 C9 177.48(11) 2_446 . . . ? O2 Na1 O5 C9 -6.92(13) 3_557 . . . ? O6 Na1 O5 C9 -91.80(12) 1_545 . . . ? O4 Na1 O5 C9 85.46(12) 1_455 . . . ? C9 Na1 O5 C9 158.82(13) 2_446 . . . ? Na1 Na1 O5 C9 -152.01(12) 2_446 . . . ? Na1 Na1 O5 C9 129.89(15) 2_456 . . . ? O3 Na1 O5 Na1 -79.1(6) 1_445 . . 2_456 ? O5 Na1 O5 Na1 47.60(8) 2_446 . . 2_456 ? O2 Na1 O5 Na1 -136.80(6) 3_557 . . 2_456 ? O6 Na1 O5 Na1 138.31(6) 1_545 . . 2_456 ? O4 Na1 O5 Na1 -44.43(6) 1_455 . . 2_456 ? C9 Na1 O5 Na1 -129.89(15) . . . 2_456 ? C9 Na1 O5 Na1 28.94(7) 2_446 . . 2_456 ? Na1 Na1 O5 Na1 78.10(6) 2_446 . . 2_456 ? O4 C7 O3 Na1 -18.3(3) . . . 1_665 ? C5 C7 O3 Na1 165.76(13) . . . 1_665 ? Na1 O6 C9 O5 -26.7(3) 1_565 . . . ? Na1 O6 C9 C1 150.92(17) 1_565 . . . ? Na1 O6 C9 Na1 -74.8(2) 1_565 . . . ? Na1 O6 C9 Na1 3.7(2) 1_565 . . 2_456 ? Na1 O5 C9 O6 -78.28(19) . . . . ? Na1 O5 C9 O6 49.1(2) 2_456 . . . ? Na1 O5 C9 C1 103.99(15) . . . . ? Na1 O5 C9 C1 -128.64(13) 2_456 . . . ? Na1 O5 C9 Na1 127.37(12) 2_456 . . . ? Na1 O5 C9 Na1 -127.37(12) . . . 2_456 ? C2 C1 C9 O6 26.2(2) . . . . ? C6 C1 C9 O6 -96.11(19) . . . . ? C2 C1 C9 O5 -156.03(16) . . . . ? C6 C1 C9 O5 81.7(2) . . . . ? C2 C1 C9 Na1 -102.12(16) . . . . ? C6 C1 C9 Na1 135.61(13) . . . . ? C2 C1 C9 Na1 155.88(14) . . . 2_456 ? C6 C1 C9 Na1 33.6(2) . . . 2_456 ? O3 Na1 C9 O6 -47.4(2) 1_445 . . . ? O5 Na1 C9 O6 122.20(19) . . . . ? O5 Na1 C9 O6 119.20(12) 2_446 . . . ? O2 Na1 C9 O6 -65.18(12) 3_557 . . . ? O6 Na1 C9 O6 -148.11(13) 1_545 . . . ? O4 Na1 C9 O6 27.97(12) 1_455 . . . ? C9 Na1 C9 O6 99.29(12) 2_446 . . . ? Na1 Na1 C9 O6 151.41(11) 2_446 . . . ? Na1 Na1 C9 O6 89.25(12) 2_456 . . . ? O3 Na1 C9 O5 -169.64(14) 1_445 . . . ? O5 Na1 C9 O5 -3.00(14) 2_446 . . . ? O2 Na1 C9 O5 172.61(13) 3_557 . . . ? O6 Na1 C9 O5 89.68(12) 1_545 . . . ? O4 Na1 C9 O5 -94.24(12) 1_455 . . . ? C9 Na1 C9 O5 -22.91(13) 2_446 . . . ? Na1 Na1 C9 O5 29.20(12) 2_446 . . . ? Na1 Na1 C9 O5 -32.95(10) 2_456 . . . ? O3 Na1 C9 C1 87.95(18) 1_445 . . . ? O5 Na1 C9 C1 -102.41(18) . . . . ? O5 Na1 C9 C1 -105.41(13) 2_446 . . . ? O2 Na1 C9 C1 70.20(12) 3_557 . . . ? O6 Na1 C9 C1 -12.73(13) 1_545 . . . ? O4 Na1 C9 C1 163.36(12) 1_455 . . . ? C9 Na1 C9 C1 -125.32(12) 2_446 . . . ? Na1 Na1 C9 C1 -73.20(12) 2_446 . . . ? Na1 Na1 C9 C1 -135.36(14) 2_456 . . . ? O3 Na1 C9 Na1 -136.69(12) 1_445 . . 2_456 ? O5 Na1 C9 Na1 32.95(10) . . . 2_456 ? O5 Na1 C9 Na1 29.95(7) 2_446 . . 2_456 ? O2 Na1 C9 Na1 -154.44(6) 3_557 . . 2_456 ? O6 Na1 C9 Na1 122.63(5) 1_545 . . 2_456 ? O4 Na1 C9 Na1 -61.28(4) 1_455 . . 2_456 ? C9 Na1 C9 Na1 10.04(6) 2_446 . . 2_456 ? Na1 Na1 C9 Na1 62.16(4) 2_446 . . 2_456 ? O1 C8 O2 Na1 -8.2(3) . . . 3_557 ? C3 C8 O2 Na1 173.08(12) . . . 3_557 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.281 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.069