# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_address ; College of Chemistry and Chemical Engineering, Jiangxi Normal University, Nanchang, Jiangxi 330022, P. R. China ; _publ_contact_author_email qyliuchem@hotmail.com _publ_contact_author_fax +86-791-8120380 _publ_contact_author_phone +86-791-8120380 #TrackingRef '- ZnSSCC.cif' _publ_contact_author_name 'Qing-Yan Liu' _publ_requested_coeditor_name ? _publ_author_name 'Qing-Yan Liu' data_1 _database_code_depnum_ccdc_archive 'CCDC 824829' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H16 Na2 O20 S2 Zn3' _chemical_formula_weight 738.42 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall -P2yn 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 11.1225(17) _cell_length_b 6.2139(10) _cell_length_c 15.089(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.651(2) _cell_angle_gamma 90.00 _cell_volume 1039.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 2171 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 28.64 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 736 _exptl_absorpt_coefficient_mu 3.777 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3515 _exptl_absorpt_correction_T_max 0.7274 _exptl_absorpt_process_details '(SADABS; Bruker 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite __diffrn_measurement_device_type 'Smart APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6199 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_sigmaI/netI 0.0306 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 29.00 _reflns_number_total 2515 _reflns_number_gt 2016 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0323P)^2^+0.7939P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2515 _refine_ls_number_parameters 160 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0720 _refine_ls_wR_factor_gt 0.0664 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _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 0.48927(10) -0.27953(19) 1.31154(7) 0.0276(3) Uani 1 1 d . . . Zn1 Zn 0.5000 0.0000 1.0000 0.01498(11) Uani 1 2 d S . . Zn2 Zn 0.70610(3) -0.48307(5) 1.20115(2) 0.01943(10) Uani 1 1 d . . . S1 S 0.70171(6) 0.00327(10) 0.86515(4) 0.01616(14) Uani 1 1 d . . . O1 O 0.44229(16) -0.1452(3) 0.87960(11) 0.0212(4) Uani 1 1 d . . . O2 O 0.46376(17) -0.4175(3) 0.78758(12) 0.0222(4) Uani 1 1 d . . . O3 O 0.58178(17) -0.2838(3) 1.04375(12) 0.0232(4) Uani 1 1 d . . . O4 O 0.74545(18) -0.4799(3) 1.07534(13) 0.0267(5) Uani 1 1 d . . . O5 O 0.66551(16) 0.0810(3) 0.95131(12) 0.0199(4) Uani 1 1 d . . . O6 O 0.64898(19) 0.1279(3) 0.79113(13) 0.0301(5) Uani 1 1 d . . . O7 O 0.83219(18) -0.0134(3) 0.86779(14) 0.0274(5) Uani 1 1 d . . . O8 O 0.68314(16) -0.1840(3) 1.23873(12) 0.0200(4) Uani 1 1 d . . . H8 H 0.6487 -0.1123 1.1959 0.030 Uiso 1 1 d R . . O9 O 0.4942(3) 0.0599(5) 1.3906(2) 0.0718(9) Uani 1 1 d . . . H9A H 0.5613 0.1197 1.4062 0.108 Uiso 1 1 d R . . H9B H 0.4517 0.1750 1.3837 0.108 Uiso 1 1 d R . . O10 O 0.6157(3) -0.4311(7) 1.4240(2) 0.1017(14) Uani 1 1 d . . . H10B H 0.6313 -0.5297 1.4623 0.153 Uiso 1 1 d R . . H10A H 0.6503 -0.3355 1.4574 0.153 Uiso 1 1 d R . . C1 C 0.5065(2) -0.2728(4) 0.83922(16) 0.0160(5) Uani 1 1 d . . . C2 C 0.6440(2) -0.2638(4) 0.85131(16) 0.0153(5) Uani 1 1 d . . . H2A H 0.6725 -0.3172 0.7956 0.018 Uiso 1 1 calc R . . C3 C 0.6965(3) -0.4154(4) 0.92406(17) 0.0214(6) Uani 1 1 d . . . H3A H 0.6702 -0.5597 0.9073 0.026 Uiso 1 1 calc R . . H3B H 0.7835 -0.4127 0.9222 0.026 Uiso 1 1 calc R . . C4 C 0.6707(2) -0.3837(4) 1.01991(17) 0.0180(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Na1 0.0236(6) 0.0312(6) 0.0279(6) 0.0018(5) 0.0020(5) 0.0011(5) Zn1 0.0150(2) 0.0160(2) 0.0141(2) -0.00118(15) 0.00244(15) 0.00310(16) Zn2 0.01812(17) 0.01747(17) 0.02263(17) 0.00017(12) 0.00132(12) 0.00136(12) S1 0.0156(3) 0.0155(3) 0.0179(3) 0.0003(2) 0.0044(2) -0.0011(2) O1 0.0164(9) 0.0260(10) 0.0209(9) -0.0061(8) 0.0006(7) 0.0025(8) O2 0.0204(10) 0.0218(10) 0.0247(10) -0.0076(8) 0.0034(8) -0.0043(8) O3 0.0247(10) 0.0223(10) 0.0235(10) 0.0066(8) 0.0070(8) 0.0094(8) O4 0.0238(11) 0.0344(12) 0.0219(10) 0.0057(8) 0.0021(8) 0.0107(9) O5 0.0203(10) 0.0180(9) 0.0222(9) -0.0049(7) 0.0070(8) -0.0024(7) O6 0.0374(12) 0.0267(11) 0.0258(10) 0.0093(8) 0.0007(9) -0.0023(9) O7 0.0164(10) 0.0291(12) 0.0375(11) -0.0084(9) 0.0072(9) -0.0029(8) O8 0.0231(10) 0.0149(9) 0.0211(9) 0.0007(7) -0.0042(7) 0.0008(7) O9 0.0414(17) 0.069(2) 0.105(3) -0.0336(19) 0.0100(17) -0.0094(15) O10 0.081(3) 0.121(3) 0.093(3) 0.047(2) -0.055(2) -0.024(2) C1 0.0197(13) 0.0153(12) 0.0134(11) -0.0001(9) 0.0024(10) -0.0011(10) C2 0.0161(12) 0.0145(12) 0.0156(11) -0.0027(9) 0.0033(10) -0.0002(9) C3 0.0236(14) 0.0183(13) 0.0228(13) 0.0000(11) 0.0050(11) 0.0056(11) C4 0.0209(14) 0.0123(12) 0.0206(12) 0.0018(10) 0.0006(10) 0.0010(10) _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 O6 2.295(2) 3_657 ? Na1 O10 2.315(3) . ? Na1 O7 2.381(2) 4_556 ? Na1 O9 2.422(3) . ? Na1 O2 2.486(2) 3_647 ? Na1 O8 2.568(2) . ? Na1 Zn2 3.2927(12) . ? Zn1 O3 2.0680(18) . ? Zn1 O3 2.0680(18) 3_657 ? Zn1 O1 2.0827(17) . ? Zn1 O1 2.0827(17) 3_657 ? Zn1 O5 2.0980(18) 3_657 ? Zn1 O5 2.0980(18) . ? Zn2 O8 1.9284(18) 2_647 ? Zn2 O8 1.9655(18) . ? Zn2 O4 1.982(2) . ? Zn2 O2 2.0079(19) 3_647 ? S1 O6 1.444(2) . ? S1 O7 1.452(2) . ? S1 O5 1.4734(18) . ? S1 C2 1.786(3) . ? O1 C1 1.257(3) . ? O2 C1 1.257(3) . ? O2 Zn2 2.0079(19) 3_647 ? O2 Na1 2.486(2) 3_647 ? O3 C4 1.245(3) . ? O4 C4 1.279(3) . ? O6 Na1 2.295(2) 3_657 ? O7 Na1 2.381(2) 4_655 ? O8 Zn2 1.9284(18) 2_657 ? O8 H8 0.8500 . ? O9 H9A 0.8500 . ? O9 H9B 0.8594 . ? O10 H10B 0.8500 . ? O10 H10A 0.8500 . ? C1 C2 1.527(3) . ? C2 C3 1.526(3) . ? C2 H2A 0.9800 . ? C3 C4 1.510(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? 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 O6 Na1 O10 174.91(13) 3_657 . ? O6 Na1 O7 89.53(8) 3_657 4_556 ? O10 Na1 O7 86.48(12) . 4_556 ? O6 Na1 O9 87.83(11) 3_657 . ? O10 Na1 O9 90.28(15) . . ? O7 Na1 O9 106.44(10) 4_556 . ? O6 Na1 O2 93.83(8) 3_657 3_647 ? O10 Na1 O2 89.32(13) . 3_647 ? O7 Na1 O2 90.07(8) 4_556 3_647 ? O9 Na1 O2 163.43(10) . 3_647 ? O6 Na1 O8 98.99(8) 3_657 . ? O10 Na1 O8 85.77(11) . . ? O7 Na1 O8 160.62(8) 4_556 . ? O9 Na1 O8 91.33(9) . . ? O2 Na1 O8 72.11(7) 3_647 . ? O3 Zn1 O3 180.000(1) . 3_657 ? O3 Zn1 O1 90.31(7) . . ? O3 Zn1 O1 89.69(7) 3_657 . ? O3 Zn1 O1 89.69(7) . 3_657 ? O3 Zn1 O1 90.31(7) 3_657 3_657 ? O1 Zn1 O1 180.000(1) . 3_657 ? O3 Zn1 O5 93.40(7) . 3_657 ? O3 Zn1 O5 86.60(7) 3_657 3_657 ? O1 Zn1 O5 89.10(7) . 3_657 ? O1 Zn1 O5 90.90(7) 3_657 3_657 ? O3 Zn1 O5 86.60(7) . . ? O3 Zn1 O5 93.40(7) 3_657 . ? O1 Zn1 O5 90.90(7) . . ? O1 Zn1 O5 89.10(7) 3_657 . ? O5 Zn1 O5 180.00(4) 3_657 . ? O8 Zn2 O8 124.71(4) 2_647 . ? O8 Zn2 O4 105.94(8) 2_647 . ? O8 Zn2 O4 108.11(8) . . ? O8 Zn2 O2 109.30(8) 2_647 3_647 ? O8 Zn2 O2 96.97(8) . 3_647 ? O4 Zn2 O2 111.50(8) . 3_647 ? O6 S1 O7 113.69(13) . . ? O6 S1 O5 112.57(12) . . ? O7 S1 O5 110.07(12) . . ? O6 S1 C2 106.76(12) . . ? O7 S1 C2 106.62(11) . . ? O5 S1 C2 106.65(11) . . ? C1 O1 Zn1 123.31(16) . . ? C1 O2 Zn2 118.57(16) . 3_647 ? C1 O2 Na1 145.79(17) . 3_647 ? Zn2 O2 Na1 93.62(8) 3_647 3_647 ? C4 O3 Zn1 132.21(17) . . ? C4 O4 Zn2 116.66(17) . . ? S1 O5 Zn1 122.73(11) . . ? S1 O6 Na1 161.87(14) . 3_657 ? S1 O7 Na1 142.11(12) . 4_655 ? Zn2 O8 Zn2 130.92(10) 2_657 . ? Zn2 O8 Na1 118.36(8) 2_657 . ? Zn2 O8 Na1 92.19(7) . . ? Zn2 O8 H8 104.4 2_657 . ? Zn2 O8 H8 109.8 . . ? Na1 O8 H8 95.9 . . ? Na1 O9 H9A 120.1 . . ? Na1 O9 H9B 132.4 . . ? H9A O9 H9B 97.6 . . ? Na1 O10 H10B 150.4 . . ? Na1 O10 H10A 111.6 . . ? H10B O10 H10A 92.5 . . ? O1 C1 O2 123.4(2) . . ? O1 C1 C2 121.5(2) . . ? O2 C1 C2 115.1(2) . . ? C3 C2 C1 112.6(2) . . ? C3 C2 S1 112.11(18) . . ? C1 C2 S1 113.28(17) . . ? C3 C2 H2A 106.0 . . ? C1 C2 H2A 106.0 . . ? S1 C2 H2A 106.0 . . ? C4 C3 C2 121.1(2) . . ? C4 C3 H3A 107.0 . . ? C2 C3 H3A 107.0 . . ? C4 C3 H3B 107.0 . . ? C2 C3 H3B 107.0 . . ? H3A C3 H3B 106.8 . . ? O3 C4 O4 122.2(2) . . ? O3 C4 C3 124.0(2) . . ? O4 C4 C3 113.7(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 O8 H8 O1 0.85 2.17 2.986(3) 161.7 3_657 O9 H9A O4 0.85 2.23 2.910(4) 136.8 2_657 O9 H9B O7 0.86 2.49 3.347(4) 178.2 4_566 O10 H10A O5 0.85 2.43 2.953(4) 120.4 2_647 O10 H10B O7 0.85 2.56 3.189(4) 131.1 2_647 _diffrn_measured_fraction_theta_max 0.908 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.908 _refine_diff_density_max 0.547 _refine_diff_density_min -0.501 _refine_diff_density_rms 0.092 ## End of compound 1 ## Crystallographic Data for compound 2 data_2 _database_code_depnum_ccdc_archive 'CCDC 824830' #TrackingRef '- ZnSSCC.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H26 Na8 O35 S4 Zn2' _chemical_formula_weight 1221.27 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall -P2yn 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 10.0335(17) _cell_length_b 16.020(3) _cell_length_c 12.195(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.566(2) _cell_angle_gamma 90.00 _cell_volume 1920.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 2655 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 28.33 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.112 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1228 _exptl_absorpt_coefficient_mu 1.678 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6242 _exptl_absorpt_correction_T_max 0.8369 _exptl_absorpt_process_details '(SADABS; Bruker 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12087 _diffrn_reflns_av_R_equivalents 0.0677 _diffrn_reflns_av_sigmaI/netI 0.1015 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.40 _diffrn_reflns_theta_max 28.36 _reflns_number_total 4760 _reflns_number_gt 2952 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0525P)^2^+0.0706P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4760 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1077 _refine_ls_R_factor_gt 0.0526 _refine_ls_wR_factor_ref 0.1228 _refine_ls_wR_factor_gt 0.1055 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _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 Zn1 Zn 0.78224(5) 0.24177(3) 0.91360(4) 0.01754(15) Uani 1 1 d . . . Na1 Na 0.70628(16) 0.10259(12) 1.07004(13) 0.0223(4) Uani 1 1 d . . . Na2 Na 1.1013(3) 0.36548(17) 1.05249(19) 0.0676(8) Uani 1 1 d . . . Na3 Na 0.57031(18) 0.23060(12) 1.27743(15) 0.0276(4) Uani 1 1 d . . . Na4 Na 0.5978(2) 0.43552(14) 0.91775(15) 0.0368(5) Uani 1 1 d . . . S1 S 0.65550(10) 0.44057(7) 1.21645(8) 0.0165(2) Uani 1 1 d . . . S2 S 1.39215(10) 0.06331(7) 1.13961(9) 0.0179(2) Uani 1 1 d . . . O1 O 0.8003(3) 0.3362(2) 1.0231(2) 0.0227(7) Uani 1 1 d . . . O2 O 0.7430(3) 0.2508(2) 1.1511(2) 0.0250(7) Uani 1 1 d . . . O3 O 1.0709(3) 0.3312(2) 1.2287(3) 0.0277(8) Uani 1 1 d . . . O4 O 1.0999(3) 0.3060(2) 1.4112(2) 0.0215(7) Uani 1 1 d . . . O5 O 0.5671(3) 0.3766(2) 1.2471(3) 0.0372(9) Uani 1 1 d . . . O6 O 0.6880(3) 0.5060(2) 1.2979(3) 0.0398(10) Uani 1 1 d . . . O7 O 0.6017(3) 0.4736(2) 1.1055(2) 0.0313(8) Uani 1 1 d . . . O8 O 1.1505(3) 0.1461(2) 1.2784(2) 0.0280(8) Uani 1 1 d . . . O9 O 1.3320(3) 0.2228(2) 1.2723(2) 0.0258(8) Uani 1 1 d . . . O10 O 0.8913(3) 0.1442(2) 0.9829(2) 0.0235(7) Uani 1 1 d . . . O11 O 1.0584(3) 0.2322(2) 0.9762(3) 0.0259(8) Uani 1 1 d . . . O12 O 1.3927(3) 0.0221(2) 1.2455(3) 0.0324(9) Uani 1 1 d . . . O13 O 1.3708(3) 0.0072(2) 1.0458(3) 0.0302(8) Uani 1 1 d . . . O14 O 1.5120(3) 0.1162(2) 1.1461(3) 0.0260(8) Uani 1 1 d . . . O16 O 0.7019(4) 0.1284(3) 1.3866(3) 0.0576(12) Uani 1 1 d . . . O15 O 1.0251(10) 0.5245(7) 1.0275(7) 0.064(3) Uani 0.50 1 d P . -1 O18 O 0.4579(4) 0.3174(3) 0.9946(4) 0.0614(13) Uani 1 1 d . . . O17 O 0.7013(3) 0.5545(2) 0.8423(3) 0.0383(9) Uani 1 1 d . . . C1 C 0.7825(4) 0.3188(3) 1.1216(3) 0.0181(10) Uani 1 1 d . . . C2 C 0.8123(4) 0.3905(3) 1.2076(3) 0.0160(9) Uani 1 1 d . . . H2A H 0.8699 0.4314 1.1796 0.019 Uiso 1 1 calc R . . C3 C 0.8882(4) 0.3605(3) 1.3218(3) 0.0198(10) Uani 1 1 d . . . H3A H 0.8942 0.4057 1.3754 0.024 Uiso 1 1 calc R . . H3B H 0.8379 0.3151 1.3473 0.024 Uiso 1 1 calc R . . C4 C 1.0298(4) 0.3308(3) 1.3165(3) 0.0179(10) Uani 1 1 d . . . C5 C 1.2409(4) 0.1701(3) 1.2303(3) 0.0191(10) Uani 1 1 d . . . C6 C 1.2505(4) 0.1350(3) 1.1167(3) 0.0146(9) Uani 1 1 d . . . H6B H 1.2733 0.1812 1.0712 0.018 Uiso 1 1 calc R . . C7 C 1.1180(4) 0.0966(3) 1.0543(3) 0.0201(10) Uani 1 1 d . . . H7B H 1.1368 0.0601 0.9958 0.024 Uiso 1 1 calc R . . H7C H 1.0782 0.0631 1.1058 0.024 Uiso 1 1 calc R . . C8 C 1.0174(4) 0.1632(3) 1.0029(3) 0.0185(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0170(2) 0.0188(3) 0.0167(2) 0.0020(2) 0.00283(18) -0.0013(2) Na1 0.0217(9) 0.0232(11) 0.0225(9) 0.0022(8) 0.0059(7) 0.0002(8) Na2 0.124(2) 0.0479(17) 0.0399(13) -0.0138(12) 0.0374(14) -0.0379(17) Na3 0.0252(9) 0.0269(12) 0.0313(10) -0.0020(8) 0.0075(8) -0.0018(8) Na4 0.0445(12) 0.0381(14) 0.0291(11) -0.0013(9) 0.0103(9) 0.0131(10) S1 0.0146(5) 0.0176(7) 0.0162(5) -0.0001(4) 0.0002(4) 0.0020(4) S2 0.0142(5) 0.0199(7) 0.0197(5) -0.0016(5) 0.0035(4) 0.0008(4) O1 0.0287(17) 0.022(2) 0.0165(14) 0.0002(13) 0.0029(13) -0.0023(14) O2 0.0317(17) 0.020(2) 0.0231(15) -0.0008(14) 0.0056(13) -0.0046(15) O3 0.0251(17) 0.034(2) 0.0257(17) 0.0061(15) 0.0103(14) 0.0063(15) O4 0.0151(15) 0.028(2) 0.0188(15) -0.0011(13) -0.0026(12) 0.0037(13) O5 0.0252(18) 0.025(2) 0.068(2) 0.0185(18) 0.0237(17) 0.0045(15) O6 0.0262(18) 0.042(2) 0.046(2) -0.0256(18) -0.0064(16) 0.0110(17) O7 0.0303(18) 0.041(2) 0.0227(16) 0.0085(15) 0.0057(14) 0.0179(16) O8 0.0320(18) 0.031(2) 0.0249(16) -0.0016(15) 0.0146(14) -0.0009(16) O9 0.0191(16) 0.036(2) 0.0214(15) -0.0116(14) 0.0016(12) -0.0010(15) O10 0.0142(15) 0.027(2) 0.0286(17) 0.0062(15) 0.0022(12) -0.0013(14) O11 0.0243(16) 0.022(2) 0.0295(17) 0.0057(15) 0.0012(13) -0.0026(15) O12 0.0294(18) 0.037(2) 0.0322(18) 0.0159(16) 0.0101(14) 0.0094(16) O13 0.0233(17) 0.030(2) 0.0366(19) -0.0152(16) 0.0036(14) 0.0024(15) O14 0.0164(15) 0.027(2) 0.0367(18) -0.0077(15) 0.0099(13) -0.0065(14) O16 0.077(3) 0.054(3) 0.042(2) 0.002(2) 0.013(2) 0.034(2) O15 0.056(7) 0.088(10) 0.048(7) 0.007(5) 0.010(5) 0.033(6) O18 0.044(2) 0.062(3) 0.072(3) -0.032(2) -0.004(2) 0.010(2) O17 0.0320(19) 0.037(3) 0.048(2) -0.0030(18) 0.0141(16) -0.0039(17) C1 0.013(2) 0.022(3) 0.018(2) -0.0011(18) -0.0028(16) 0.0034(18) C2 0.0129(19) 0.018(3) 0.0154(19) -0.0014(17) -0.0008(15) 0.0003(17) C3 0.018(2) 0.021(3) 0.018(2) -0.0013(19) -0.0028(16) 0.0035(19) C4 0.017(2) 0.014(3) 0.022(2) -0.0030(18) 0.0011(17) -0.0013(18) C5 0.017(2) 0.023(3) 0.016(2) -0.0004(18) 0.0000(17) 0.0085(19) C6 0.0127(19) 0.017(3) 0.0146(18) 0.0004(17) 0.0039(15) 0.0035(17) C7 0.020(2) 0.020(3) 0.019(2) 0.0006(18) -0.0003(17) 0.0001(19) C8 0.018(2) 0.023(3) 0.0132(19) -0.0013(18) 0.0007(16) 0.0004(19) _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 Zn1 O9 1.972(3) 4_565 ? Zn1 O4 1.977(3) 4_565 ? Zn1 O10 1.996(3) . ? Zn1 O1 2.002(3) . ? Na1 O13 2.292(4) 3_757 ? Na1 O6 2.330(4) 2_647 ? Na1 O14 2.330(3) 1_455 ? Na1 O10 2.410(3) . ? Na1 O4 2.491(3) 4_565 ? Na1 O2 2.570(4) . ? Na2 O15 2.274(11) 3_767 ? Na2 O3 2.297(4) . ? Na2 O11 2.334(4) . ? Na2 O16 2.437(5) 4_665 ? Na2 O17 2.489(4) 3_767 ? Na2 O15 2.659(11) . ? Na3 O16 2.344(4) . ? Na3 O5 2.367(4) . ? Na3 O9 2.382(3) 1_455 ? Na3 O14 2.427(4) 1_455 ? Na3 O11 2.522(4) 4_566 ? Na3 O2 2.560(4) . ? Na4 O8 2.288(4) 4_565 ? Na4 O7 2.362(4) . ? Na4 O17 2.437(4) . ? Na4 O7 2.446(4) 3_667 ? Na4 O18 2.637(5) . ? Na4 O1 2.695(4) . ? S1 O6 1.435(3) . ? S1 O5 1.452(4) . ? S1 O7 1.453(3) . ? S1 C2 1.788(4) . ? S1 Na4 3.378(2) 3_667 ? S2 O13 1.436(3) . ? S2 O12 1.450(3) . ? S2 O14 1.460(3) . ? S2 C6 1.805(4) . ? O1 C1 1.280(5) . ? O2 C1 1.237(5) . ? O3 C4 1.222(5) . ? O4 C4 1.289(5) . ? O4 Zn1 1.977(3) 4_666 ? O4 Na1 2.491(3) 4_666 ? O6 Na1 2.330(4) 2_657 ? O7 Na4 2.446(4) 3_667 ? O8 C5 1.236(5) . ? O8 Na4 2.288(4) 4_666 ? O9 C5 1.274(5) . ? O9 Zn1 1.972(3) 4_666 ? O9 Na3 2.382(3) 1_655 ? O10 C8 1.277(5) . ? O11 C8 1.245(5) . ? O11 Na3 2.522(4) 4_665 ? O13 Na1 2.292(4) 3_757 ? O14 Na1 2.330(3) 1_655 ? O14 Na3 2.427(4) 1_655 ? O16 Na2 2.437(5) 4_566 ? O15 Na2 2.274(11) 3_767 ? O17 Na2 2.489(4) 3_767 ? C1 C2 1.544(6) . ? C2 C3 1.525(5) . ? C2 H2A 0.9800 . ? C3 C4 1.512(6) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C5 C6 1.516(5) . ? C6 C7 1.522(5) . ? C6 H6B 0.9800 . ? C7 C8 1.516(6) . ? C7 H7B 0.9700 . ? C7 H7C 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O9 Zn1 O4 119.61(12) 4_565 4_565 ? O9 Zn1 O10 112.46(13) 4_565 . ? O4 Zn1 O10 97.46(12) 4_565 . ? O9 Zn1 O1 111.15(13) 4_565 . ? O4 Zn1 O1 105.20(12) 4_565 . ? O10 Zn1 O1 109.92(12) . . ? O9 Zn1 Na1 150.93(11) 4_565 . ? O4 Zn1 Na1 52.78(9) 4_565 . ? O10 Zn1 Na1 50.43(9) . . ? O1 Zn1 Na1 97.61(9) . . ? O9 Zn1 Na4 89.16(10) 4_565 . ? O4 Zn1 Na4 81.85(10) 4_565 . ? O10 Zn1 Na4 154.70(9) . . ? O1 Zn1 Na4 47.21(9) . . ? Na1 Zn1 Na4 114.53(5) . . ? O9 Zn1 Na3 37.07(9) 4_565 4_665 ? O4 Zn1 Na3 149.04(9) 4_565 4_665 ? O10 Zn1 Na3 82.56(9) . 4_665 ? O1 Zn1 Na3 103.80(9) . 4_665 ? Na1 Zn1 Na3 132.73(5) . 4_665 ? Na4 Zn1 Na3 110.93(5) . 4_665 ? O13 Na1 O6 88.11(14) 3_757 2_647 ? O13 Na1 O14 96.38(13) 3_757 1_455 ? O6 Na1 O14 95.06(14) 2_647 1_455 ? O13 Na1 O10 97.76(13) 3_757 . ? O6 Na1 O10 101.79(13) 2_647 . ? O14 Na1 O10 158.29(15) 1_455 . ? O13 Na1 O4 86.14(12) 3_757 4_565 ? O6 Na1 O4 172.99(15) 2_647 4_565 ? O14 Na1 O4 89.57(12) 1_455 4_565 ? O10 Na1 O4 75.07(11) . 4_565 ? O13 Na1 O2 162.01(13) 3_757 . ? O6 Na1 O2 109.72(13) 2_647 . ? O14 Na1 O2 80.07(12) 1_455 . ? O10 Na1 O2 81.39(12) . . ? O4 Na1 O2 76.24(11) 4_565 . ? O13 Na1 Zn1 105.35(11) 3_757 . ? O6 Na1 Zn1 139.69(11) 2_647 . ? O14 Na1 Zn1 120.12(11) 1_455 . ? O10 Na1 Zn1 39.68(8) . . ? O4 Na1 Zn1 39.21(7) 4_565 . ? O2 Na1 Zn1 62.75(8) . . ? O13 Na1 Na3 135.86(10) 3_757 . ? O6 Na1 Na3 94.26(12) 2_647 . ? O14 Na1 Na3 39.49(9) 1_455 . ? O10 Na1 Na3 124.54(11) . . ? O4 Na1 Na3 92.66(9) 4_565 . ? O2 Na1 Na3 43.39(8) . . ? Zn1 Na1 Na3 100.91(6) . . ? O15 Na2 O3 114.8(3) 3_767 . ? O15 Na2 O11 119.7(2) 3_767 . ? O3 Na2 O11 96.05(15) . . ? O15 Na2 O16 84.3(3) 3_767 4_665 ? O3 Na2 O16 160.2(2) . 4_665 ? O11 Na2 O16 77.30(15) . 4_665 ? O15 Na2 O17 98.0(3) 3_767 3_767 ? O3 Na2 O17 83.23(14) . 3_767 ? O11 Na2 O17 137.79(18) . 3_767 ? O16 Na2 O17 89.30(15) 4_665 3_767 ? O15 Na2 O15 23.9(4) 3_767 . ? O3 Na2 O15 104.3(2) . . ? O11 Na2 O15 143.6(2) . . ? O16 Na2 O15 91.3(3) 4_665 . ? O17 Na2 O15 75.3(2) 3_767 . ? O15 Na2 O1 67.0(3) 3_767 . ? O3 Na2 O1 75.85(12) . . ? O11 Na2 O1 73.10(12) . . ? O16 Na2 O1 118.73(14) 4_665 . ? O17 Na2 O1 144.94(15) 3_767 . ? O15 Na2 O1 82.9(2) . . ? O15 Na2 Na3 89.7(2) 3_767 4_665 ? O3 Na2 Na3 139.17(13) . 4_665 ? O11 Na2 Na3 43.32(9) . 4_665 ? O16 Na2 Na3 39.35(10) 4_665 4_665 ? O17 Na2 Na3 127.14(13) 3_767 4_665 ? O15 Na2 Na3 109.2(2) . 4_665 ? O1 Na2 Na3 85.77(9) . 4_665 ? O16 Na3 O5 140.15(16) . . ? O16 Na3 O9 115.25(16) . 1_455 ? O5 Na3 O9 93.75(13) . 1_455 ? O16 Na3 O14 83.16(14) . 1_455 ? O5 Na3 O14 130.47(14) . 1_455 ? O9 Na3 O14 80.53(11) 1_455 1_455 ? O16 Na3 O11 75.47(13) . 4_566 ? O5 Na3 O11 85.12(13) . 4_566 ? O9 Na3 O11 78.29(11) 1_455 4_566 ? O14 Na3 O11 139.56(14) 1_455 4_566 ? O16 Na3 O2 93.33(14) . . ? O5 Na3 O2 76.72(12) . . ? O9 Na3 O2 141.97(12) 1_455 . ? O14 Na3 O2 78.53(11) 1_455 . ? O11 Na3 O2 135.78(12) 4_566 . ? O16 Na3 Zn1 103.56(12) . 4_566 ? O5 Na3 Zn1 87.94(10) . 4_566 ? O9 Na3 Zn1 29.93(7) 1_455 4_566 ? O14 Na3 Zn1 106.55(9) 1_455 4_566 ? O11 Na3 Zn1 48.50(7) 4_566 4_566 ? O2 Na3 Zn1 162.77(10) . 4_566 ? O16 Na3 Na2 41.25(11) . 4_566 ? O5 Na3 Na2 123.83(12) . 4_566 ? O9 Na3 Na2 84.39(10) 1_455 4_566 ? O14 Na3 Na2 104.66(11) 1_455 4_566 ? O11 Na3 Na2 39.42(9) 4_566 4_566 ? O2 Na3 Na2 131.59(10) . 4_566 ? Zn1 Na3 Na2 63.93(5) 4_566 4_566 ? O16 Na3 Na1 76.08(11) . . ? O5 Na3 Na1 115.69(11) . . ? O9 Na3 Na1 117.13(10) 1_455 . ? O14 Na3 Na1 37.62(8) 1_455 . ? O11 Na3 Na1 151.40(10) 4_566 . ? O2 Na3 Na1 43.62(8) . . ? Zn1 Na3 Na1 144.14(6) 4_566 . ? Na2 Na3 Na1 114.67(7) 4_566 . ? O8 Na4 O7 154.93(14) 4_565 . ? O8 Na4 O17 89.28(14) 4_565 . ? O7 Na4 O17 103.79(15) . . ? O8 Na4 O7 124.05(13) 4_565 3_667 ? O7 Na4 O7 79.20(12) . 3_667 ? O17 Na4 O7 83.77(14) . 3_667 ? O8 Na4 O18 94.15(14) 4_565 . ? O7 Na4 O18 75.37(14) . . ? O17 Na4 O18 172.97(15) . . ? O7 Na4 O18 89.22(13) 3_667 . ? O8 Na4 O1 75.66(11) 4_565 . ? O7 Na4 O1 79.97(11) . . ? O17 Na4 O1 107.71(13) . . ? O7 Na4 O1 158.13(12) 3_667 . ? O18 Na4 O1 79.12(12) . . ? O8 Na4 S1 103.86(10) 4_565 3_667 ? O7 Na4 S1 100.52(10) . 3_667 ? O17 Na4 S1 72.16(10) . 3_667 ? O7 Na4 S1 22.35(8) 3_667 3_667 ? O18 Na4 S1 101.02(10) . 3_667 ? O1 Na4 S1 179.51(10) . 3_667 ? O8 Na4 Zn1 45.94(9) 4_565 . ? O7 Na4 Zn1 109.01(10) . . ? O17 Na4 Zn1 114.06(11) . . ? O7 Na4 Zn1 156.63(12) 3_667 . ? O18 Na4 Zn1 72.53(10) . . ? O1 Na4 Zn1 33.04(7) . . ? S1 Na4 Zn1 146.55(6) 3_667 . ? O8 Na4 Na4 161.28(13) 4_565 3_667 ? O7 Na4 Na4 40.43(8) . 3_667 ? O17 Na4 Na4 94.61(12) . 3_667 ? O7 Na4 Na4 38.77(8) 3_667 3_667 ? O18 Na4 Na4 80.22(11) . 3_667 ? O1 Na4 Na4 120.11(10) . 3_667 ? S1 Na4 Na4 60.38(6) 3_667 3_667 ? Zn1 Na4 Na4 144.46(9) . 3_667 ? O6 S1 O5 113.8(2) . . ? O6 S1 O7 111.7(2) . . ? O5 S1 O7 111.4(2) . . ? O6 S1 C2 106.78(19) . . ? O5 S1 C2 106.8(2) . . ? O7 S1 C2 105.91(19) . . ? O6 S1 Na4 87.17(15) . 3_667 ? O5 S1 Na4 95.76(14) . 3_667 ? O7 S1 Na4 39.81(13) . 3_667 ? C2 S1 Na4 145.09(14) . 3_667 ? O13 S2 O12 113.4(2) . . ? O13 S2 O14 113.3(2) . . ? O12 S2 O14 111.1(2) . . ? O13 S2 C6 106.71(18) . . ? O12 S2 C6 106.85(19) . . ? O14 S2 C6 104.7(2) . . ? C1 O1 Zn1 116.8(3) . . ? C1 O1 Na4 110.0(3) . . ? Zn1 O1 Na4 99.75(11) . . ? C1 O1 Na2 104.4(2) . . ? Zn1 O1 Na2 98.73(12) . . ? Na4 O1 Na2 127.45(13) . . ? C1 O2 Na3 125.6(3) . . ? C1 O2 Na1 137.0(3) . . ? Na3 O2 Na1 92.99(12) . . ? C4 O3 Na2 162.2(3) . . ? C4 O4 Zn1 118.0(3) . 4_666 ? C4 O4 Na1 126.0(3) . 4_666 ? Zn1 O4 Na1 88.01(10) 4_666 4_666 ? S1 O5 Na3 138.4(2) . . ? S1 O6 Na1 166.4(2) . 2_657 ? S1 O7 Na4 137.7(2) . . ? S1 O7 Na4 117.84(18) . 3_667 ? Na4 O7 Na4 100.80(12) . 3_667 ? C5 O8 Na4 146.2(3) . 4_666 ? C5 O9 Zn1 104.7(3) . 4_666 ? C5 O9 Na3 132.9(3) . 1_655 ? Zn1 O9 Na3 113.00(13) 4_666 1_655 ? C8 O10 Zn1 109.4(3) . . ? C8 O10 Na1 143.5(3) . . ? Zn1 O10 Na1 89.89(12) . . ? C8 O11 Na2 138.7(3) . . ? C8 O11 Na3 122.9(3) . 4_665 ? Na2 O11 Na3 97.26(14) . 4_665 ? S2 O13 Na1 161.7(2) . 3_757 ? S2 O14 Na1 132.1(2) . 1_655 ? S2 O14 Na3 124.09(18) . 1_655 ? Na1 O14 Na3 102.89(12) 1_655 1_655 ? Na3 O16 Na2 99.40(16) . 4_566 ? Na2 O15 Na2 156.1(4) 3_767 . ? Na4 O17 Na2 124.30(16) . 3_767 ? O2 C1 O1 125.3(4) . . ? O2 C1 C2 119.1(4) . . ? O1 C1 C2 115.6(4) . . ? C3 C2 C1 112.3(4) . . ? C3 C2 S1 111.8(3) . . ? C1 C2 S1 108.8(3) . . ? C3 C2 H2A 107.9 . . ? C1 C2 H2A 107.9 . . ? S1 C2 H2A 107.9 . . ? C4 C3 C2 111.2(4) . . ? C4 C3 H3A 109.4 . . ? C2 C3 H3A 109.4 . . ? C4 C3 H3B 109.4 . . ? C2 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? O3 C4 O4 124.6(4) . . ? O3 C4 C3 121.4(4) . . ? O4 C4 C3 114.0(4) . . ? O8 C5 O9 123.4(4) . . ? O8 C5 C6 120.4(4) . . ? O9 C5 C6 116.2(4) . . ? C5 C6 C7 113.4(3) . . ? C5 C6 S2 106.6(3) . . ? C7 C6 S2 113.7(3) . . ? C5 C6 H6B 107.6 . . ? C7 C6 H6B 107.6 . . ? S2 C6 H6B 107.6 . . ? C8 C7 C6 111.4(4) . . ? C8 C7 H7B 109.4 . . ? C6 C7 H7B 109.4 . . ? C8 C7 H7C 109.4 . . ? C6 C7 H7C 109.4 . . ? H7B C7 H7C 108.0 . . ? O11 C8 O10 121.9(4) . . ? O11 C8 C7 120.4(4) . . ? O10 C8 C7 117.6(4) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.690 _refine_diff_density_min -0.665 _refine_diff_density_rms 0.127 ## End of compound 2