# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Shashank Mishra' _publ_contact_author_email MISHRASHASHANK74@REDIFFMAIL.COM _publ_section_title ; Heterometallic Na-Y(Ln) trifluoroacetate diglyme complexes as novel single source precursors for upconverting NaYF4 nanocrystals co-doped with Yb and Er/Tm ions ; loop_ _publ_author_name 'Shashank Mishra' 'Stephane Daniele' 'Erwann Jeanneau' 'Marie-France Joubert' 'Gilles Ledoux' # Attachment 'cif_B921474G.cif' data_complex_1 _database_code_depnum_ccdc_archive 'CCDC 751815' #TrackingRef 'cif_B921474G.cif' _audit_creation_date 08-07-08 _audit_creation_method CRYSTALS_ver_12.85 _oxford_structure_analysis_title 'scale in P 21/c' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 8.90780(29) _cell_length_b 29.70680(80) _cell_length_c 19.05200(59) _cell_angle_alpha 90.0000 _cell_angle_beta 101.3687(13) _cell_angle_gamma 90.0000 _cell_volume 4942.662(260) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _symmetry_space_group_name_Hall ' -P 2ybc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240 0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C28 H40 F28 Na2 O20 Y2 # Dc = 1.95 Fooo = 2752.00 Mu = 25.31 M = 1452.35 # Found Formula = C28 H28 F4 Na2 O22 Y2 # Dc = 1.88 FOOO = 2752.00 Mu = 25.19 M = 1396.26 _chemical_formula_sum 'C28 H28 F24 Na2 O22 Y2' _chemical_formula_moiety 'C28 H28 F24 Na2 O22 Y2' _chemical_compound_source ? _chemical_formula_weight 1396.26 _cell_measurement_reflns_used 9768 _cell_measurement_theta_min 0.407 _cell_measurement_theta_max 27.878 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_min 0.15 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_max 0.26 _exptl_crystal_density_diffrn 1.876 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2752 _exptl_absorpt_coefficient_mu 2.519 # Sheldrick geometric approximatio 0.64 0.68 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6403 _exptl_absorpt_correction_T_max 0.6819 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 19787 _reflns_number_total 11402 _diffrn_reflns_av_R_equivalents 0.043 # Number of reflections without Friedels Law is 11402 # Number of reflections with Friedels Law is 0 # Theoretical number of reflections is about 11775 _diffrn_reflns_theta_min 1.288 _diffrn_reflns_theta_max 27.862 _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 27.305 _diffrn_measured_fraction_theta_full 0.968 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min -11 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 38 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.97 _refine_diff_density_max 1.35 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold _refine_special_details ; The pseudo-symmetry elements found by the checkCIF routine are due to the fact that a part of the structure is being higher in symmetry than the whole structure. Indeed, the structure was first solved in Cc space group with a unit-cell with halved volume. Using this smaller unit-cell lead to inconsistent Na displacement parameter and incoherent distances of some of the C-F bond lengths. ; # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 11401 _refine_ls_number_restraints 0 _refine_ls_number_parameters 703 _oxford_refine_ls_R_factor_ref 0.1181 _refine_ls_wR_factor_ref 0.1232 _refine_ls_goodness_of_fit_ref 0.9841 _refine_ls_shift/su_max 0.0004171 _refine_ls_shift/su_mean 0.1247191 # The values computed from all data _oxford_reflns_number_all 11401 _refine_ls_R_factor_all 0.1181 _refine_ls_wR_factor_all 0.1232 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 6749 _refine_ls_R_factor_gt 0.0674 _refine_ls_wR_factor_gt 0.0931 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 12.7 15.6 4.63 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens C1 C -0.0959(13) 0.4832(4) 0.0661(5) 0.0806 1.0000 Uani . . . . . . . C2 C -0.2361(11) 0.4311(3) 0.1167(6) 0.0706 1.0000 Uani . . . . . . . C3 C -0.1288(12) 0.3951(3) 0.1524(5) 0.0605 1.0000 Uani . . . . . . . C4 C 0.0273(14) 0.3784(3) 0.2637(6) 0.0796 1.0000 Uani . . . . . . . C5 C 0.0774(14) 0.3948(3) 0.3385(5) 0.0750 1.0000 Uani . . . . . . . C6 C 0.1767(17) 0.4609(5) 0.4008(7) 0.1164 1.0000 Uani . . . . . . . C7 C -0.2463(7) 0.5487(2) 0.3128(3) 0.0262 1.0000 Uani . . . . . . . C8 C -0.2806(10) 0.5062(2) 0.3538(5) 0.0487 1.0000 Uani . . . . . . . C9 C 0.2591(7) 0.54645(18) 0.2102(3) 0.0267 1.0000 Uani . . . . . . . C10 C 0.3157(9) 0.5029(2) 0.1799(5) 0.0469 1.0000 Uani . . . . . . . C11 C 0.3135(7) 0.5985(2) 0.3836(3) 0.0304 1.0000 Uani . . . . . . . C12 C 0.3542(9) 0.5859(3) 0.4629(4) 0.0507 1.0000 Uani . . . . . . . C13 C -0.1802(7) 0.6562(2) 0.3811(3) 0.0309 1.0000 Uani . . . . . . . C14 C -0.1242(11) 0.6663(4) 0.4617(5) 0.0686 1.0000 Uani . . . . . . . C15 C 0.2526(7) 0.70444(19) 0.3063(3) 0.0278 1.0000 Uani . . . . . . . C16 C 0.2024(9) 0.7456(3) 0.3459(6) 0.0539 1.0000 Uani . . . . . . . C17 C 0.1965(7) 0.65322(19) 0.1288(3) 0.0270 1.0000 Uani . . . . . . . C18 C 0.1535(9) 0.6655(3) 0.0491(4) 0.0413 1.0000 Uani . . . . . . . C19 C 0.7577(7) 0.7045(2) 0.2044(3) 0.0268 1.0000 Uani . . . . . . . C20 C 0.8037(10) 0.7495(3) 0.1755(5) 0.0518 1.0000 Uani . . . . . . . C21 C 0.3232(16) 0.7850(4) 0.1114(7) 0.1081 1.0000 Uani . . . . . . . C22 C 0.4168(14) 0.8533(3) 0.1682(5) 0.0721 1.0000 Uani . . . . . . . C23 C 0.4717(12) 0.8736(3) 0.2384(6) 0.0688 1.0000 Uani . . . . . . . C24 C 0.6226(11) 0.8624(3) 0.3531(5) 0.0579 1.0000 Uani . . . . . . . C25 C 0.7321(14) 0.8283(3) 0.3935(6) 0.0858 1.0000 Uani . . . . . . . C26 C 0.6215(15) 0.7695(4) 0.4507(5) 0.0921 1.0000 Uani . . . . . . . O1 O -0.1602(8) 0.4723(2) 0.1245(3) 0.0616 1.0000 Uani . . . . . . . O2 O -0.0871(7) 0.40597(19) 0.2260(3) 0.0576 1.0000 Uani . . . . . . . O3 O 0.1254(9) 0.4413(2) 0.3347(4) 0.0826 1.0000 Uani . . . . . . . O4 O 0.1218(5) 0.54507(13) 0.2166(2) 0.0273 1.0000 Uani . . . . . . . O5 O -0.1200(5) 0.54773(13) 0.2939(2) 0.0297 1.0000 Uani . . . . . . . O6 O -0.1772(5) 0.58478(14) 0.1561(3) 0.0343 1.0000 Uani . . . . . . . O7 O -0.0842(6) 0.63693(17) 0.3525(3) 0.0459 1.0000 Uani . . . . . . . O8 O 0.1856(5) 0.58639(15) 0.3512(2) 0.0331 1.0000 Uani . . . . . . . O9 O -0.1483(5) 0.67401(15) 0.2102(3) 0.0422 1.0000 Uani . . . . . . . O10 O 0.0945(5) 0.63269(15) 0.1521(2) 0.0324 1.0000 Uani . . . . . . . O11 O 0.3506(5) 0.57749(14) 0.2228(2) 0.0311 1.0000 Uani . . . . . . . O12 O 0.4156(5) 0.61926(15) 0.3610(2) 0.0312 1.0000 Uani . . . . . . . O13 O 0.1582(5) 0.67427(14) 0.2908(3) 0.0339 1.0000 Uani . . . . . . . O14 O 0.3867(5) 0.70634(14) 0.2969(2) 0.0277 1.0000 Uani . . . . . . . O15 O 0.6875(5) 0.66737(14) 0.3558(2) 0.0324 1.0000 Uani . . . . . . . O16 O 0.6576(5) 0.57818(14) 0.3047(3) 0.0387 1.0000 Uani . . . . . . . O17 O 0.3255(5) 0.66517(14) 0.1610(2) 0.0294 1.0000 Uani . . . . . . . O18 O 0.5946(5) 0.61371(16) 0.1613(3) 0.0393 1.0000 Uani . . . . . . . O19 O 0.6281(5) 0.70458(14) 0.2193(2) 0.0296 1.0000 Uani . . . . . . . O20 O 0.3838(8) 0.8075(2) 0.1747(4) 0.0740 1.0000 Uani . . . . . . . O21 O 0.5814(8) 0.84818(19) 0.2825(3) 0.0646 1.0000 Uani . . . . . . . O22 O 0.6594(9) 0.7861(2) 0.3885(4) 0.0742 1.0000 Uani . . . . . . . Y1 Y 0.00361(6) 0.612177(17) 0.25336(3) 0.0245 1.0000 Uani . . . . . . . Y2 Y 0.50587(6) 0.639827(17) 0.25992(3) 0.0222 1.0000 Uani . . . . . . . F19 F -0.2354(9) 0.6691(3) 0.4970(3) 0.0950 1.0000 Uani . . . . . . . F20 F -0.0280(11) 0.6393(4) 0.4931(4) 0.1826 1.0000 Uani . . . . . . . F22 F -0.0612(11) 0.7076(4) 0.4690(4) 0.1512 1.0000 Uani . . . . . . . F24 F 0.2392(7) 0.5763(3) 0.4915(3) 0.0954 1.0000 Uani . . . . . . . F25 F 0.4304(13) 0.6167(3) 0.5011(3) 0.1665 1.0000 Uani . . . . . . . F26 F 0.4425(10) 0.5509(3) 0.4723(4) 0.1466 1.0000 Uani . . . . . . . F29 F 0.4649(6) 0.49762(18) 0.1974(3) 0.0792 1.0000 Uani . . . . . . . F8 F 0.2477(8) 0.46718(16) 0.1976(5) 0.1090 1.0000 Uani . . . . . . . F31 F 0.2847(7) 0.5040(2) 0.1091(3) 0.0914 1.0000 Uani . . . . . . . C34 C 0.6880(7) 0.5950(2) 0.1323(3) 0.0259 1.0000 Uani . . . . . . . C36 C 0.6273(11) 0.5821(3) 0.0539(4) 0.0587 1.0000 Uani . . . . . . . F37 F 0.7375(9) 0.5783(3) 0.0162(3) 0.0989 1.0000 Uani . . . . . . . F38 F 0.5630(9) 0.5420(3) 0.0489(3) 0.1144 1.0000 Uani . . . . . . . F39 F 0.5329(10) 0.6113(3) 0.0202(3) 0.1359 1.0000 Uani . . . . . . . Na2 Na 0.5268(3) 0.76875(8) 0.27140(17) 0.0425 1.0000 Uani . . . . . . . F13 F 0.2665(8) 0.78291(16) 0.3292(4) 0.0962 1.0000 Uani . . . . . . . F49 F 0.0526(6) 0.7514(2) 0.3328(4) 0.0938 1.0000 Uani . . . . . . . F50 F 0.2469(8) 0.7404(2) 0.4164(3) 0.0940 1.0000 Uani . . . . . . . F64 F 0.9503(7) 0.75218(19) 0.1740(4) 0.1043 1.0000 Uani . . . . . . . F65 F 0.7254(11) 0.7580(2) 0.1126(4) 0.1246 1.0000 Uani . . . . . . . F70 F 0.0514(8) 0.6989(2) 0.0394(3) 0.0957 1.0000 Uani . . . . . . . F71 F 0.2692(7) 0.6788(2) 0.0219(3) 0.0821 1.0000 Uani . . . . . . . F72 F 0.0904(9) 0.6319(2) 0.0105(3) 0.1043 1.0000 Uani . . . . . . . F74 F -0.4256(7) 0.50119(19) 0.3546(4) 0.0883 1.0000 Uani . . . . . . . F23 F -0.2411(7) 0.46929(16) 0.3214(4) 0.0873 1.0000 Uani . . . . . . . F76 F -0.2042(9) 0.5072(2) 0.4197(3) 0.1136 1.0000 Uani . . . . . . . Na1 Na -0.0210(4) 0.48395(8) 0.24515(18) 0.0456 1.0000 Uani . . . . . . . H241 H 0.6701 0.8911 0.3552 0.0738 1.0000 Uiso R . . . . . . H242 H 0.5335 0.8642 0.3733 0.0738 1.0000 Uiso R . . . . . . H251 H 0.7578 0.8365 0.4426 0.0927 1.0000 Uiso R . . . . . . H252 H 0.8226 0.8270 0.3742 0.0927 1.0000 Uiso R . . . . . . H262 H 0.5719 0.7411 0.4428 0.1098 1.0000 Uiso R . . . . . . H261 H 0.5561 0.7903 0.4679 0.1098 1.0000 Uiso R . . . . . . H263 H 0.7138 0.7663 0.4851 0.1098 1.0000 Uiso R . . . . . . H232 H 0.5150 0.9022 0.2322 0.0712 1.0000 Uiso R . . . . . . H231 H 0.3873 0.8772 0.2616 0.0712 1.0000 Uiso R . . . . . . H222 H 0.3263 0.8685 0.1456 0.0792 1.0000 Uiso R . . . . . . H221 H 0.4932 0.8567 0.1401 0.0792 1.0000 Uiso R . . . . . . H213 H 0.3068 0.7547 0.1237 0.1208 1.0000 Uiso R . . . . . . H212 H 0.2291 0.7978 0.0876 0.1208 1.0000 Uiso R . . . . . . H211 H 0.3951 0.7859 0.0806 0.1208 1.0000 Uiso R . . . . . . H11 H -0.1664 0.4765 0.0231 0.1024 1.0000 Uiso R . . . . . . H13 H -0.0046 0.4663 0.0676 0.1024 1.0000 Uiso R . . . . . . H12 H -0.0727 0.5144 0.0676 0.1024 1.0000 Uiso R . . . . . . H21 H -0.2682 0.4252 0.0670 0.0800 1.0000 Uiso R . . . . . . H22 H -0.3230 0.4319 0.1387 0.0800 1.0000 Uiso R . . . . . . H31 H -0.1793 0.3667 0.1466 0.0702 1.0000 Uiso R . . . . . . H32 H -0.0410 0.3941 0.1311 0.0702 1.0000 Uiso R . . . . . . H41 H 0.1135 0.3785 0.2412 0.0794 1.0000 Uiso R . . . . . . H42 H -0.0116 0.3486 0.2639 0.0794 1.0000 Uiso R . . . . . . H51 H 0.1608 0.3772 0.3628 0.0864 1.0000 Uiso R . . . . . . H52 H -0.0053 0.3927 0.3630 0.0864 1.0000 Uiso R . . . . . . H62 H 0.2048 0.4911 0.3933 0.1237 1.0000 Uiso R . . . . . . H61 H 0.2630 0.4452 0.4267 0.1237 1.0000 Uiso R . . . . . . H63 H 0.0970 0.4607 0.4274 0.1237 1.0000 Uiso R . . . . . . F16 F 0.7737(7) 0.78382(14) 0.2164(3) 0.0738 1.0000 Uani . . . . . . . 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 C1 0.085(8) 0.087(8) 0.068(7) -0.003(6) 0.012(6) 0.002(6) C2 0.050(5) 0.079(7) 0.081(7) -0.019(5) 0.007(5) -0.014(5) C3 0.082(7) 0.038(4) 0.062(5) -0.016(4) 0.016(5) -0.007(4) C4 0.117(9) 0.049(5) 0.085(7) 0.026(5) 0.051(7) 0.042(6) C5 0.100(9) 0.060(6) 0.067(6) 0.013(5) 0.020(6) 0.012(6) C6 0.131(13) 0.098(10) 0.096(9) 0.004(8) -0.038(9) -0.008(9) C7 0.024(3) 0.024(3) 0.030(3) 0.001(2) 0.004(2) -0.006(2) C8 0.052(5) 0.031(4) 0.067(5) 0.013(3) 0.021(4) -0.006(3) C9 0.023(3) 0.017(3) 0.039(3) -0.002(2) 0.004(2) 0.002(2) C10 0.037(4) 0.031(4) 0.074(6) -0.018(3) 0.014(4) 0.001(3) C11 0.022(3) 0.030(3) 0.039(3) -0.004(3) 0.007(3) 0.002(2) C12 0.037(4) 0.077(6) 0.038(4) 0.010(4) 0.006(3) -0.006(4) C13 0.027(3) 0.032(3) 0.035(3) -0.005(2) 0.009(3) -0.002(2) C14 0.047(5) 0.107(8) 0.044(5) -0.021(5) -0.009(4) 0.028(5) C15 0.023(3) 0.017(3) 0.045(3) -0.005(2) 0.010(2) 0.003(2) C16 0.036(4) 0.034(4) 0.097(7) -0.028(4) 0.028(4) -0.001(3) C17 0.027(3) 0.020(3) 0.035(3) 0.003(2) 0.008(2) 0.003(2) C18 0.040(4) 0.049(4) 0.033(3) 0.000(3) 0.004(3) -0.002(3) C19 0.020(3) 0.024(3) 0.037(3) 0.000(2) 0.007(2) -0.003(2) C20 0.060(5) 0.033(4) 0.072(6) 0.001(4) 0.036(4) -0.003(4) C21 0.121(11) 0.070(8) 0.105(9) -0.006(7) -0.049(8) -0.014(7) C22 0.117(9) 0.033(4) 0.067(6) 0.004(4) 0.017(6) 0.007(5) C23 0.079(7) 0.034(4) 0.090(7) -0.003(4) 0.008(5) 0.013(4) C24 0.072(6) 0.042(4) 0.061(5) -0.016(4) 0.016(4) -0.006(4) C25 0.110(9) 0.060(6) 0.078(7) 0.004(5) -0.005(6) -0.028(6) C26 0.122(11) 0.092(9) 0.063(6) 0.014(6) 0.017(7) -0.010(7) O1 0.067(4) 0.054(4) 0.065(4) -0.005(3) 0.016(3) -0.009(3) O2 0.060(4) 0.038(3) 0.077(4) -0.003(3) 0.020(3) -0.001(3) O3 0.077(5) 0.069(5) 0.092(5) 0.011(4) -0.006(4) 0.005(4) O4 0.017(2) 0.022(2) 0.044(2) -0.0040(17) 0.0087(17) -0.0009(15) O5 0.020(2) 0.023(2) 0.050(3) -0.0027(18) 0.0167(19) -0.0061(16) O6 0.021(2) 0.027(2) 0.053(3) -0.0044(19) 0.0007(19) 0.0008(17) O7 0.032(3) 0.044(3) 0.067(3) -0.025(3) 0.025(2) -0.009(2) O8 0.028(2) 0.031(2) 0.040(2) 0.0028(18) 0.0082(19) -0.0043(18) O9 0.018(2) 0.024(2) 0.081(4) -0.008(2) 0.001(2) 0.0022(17) O10 0.021(2) 0.035(2) 0.041(2) 0.0045(19) 0.0059(18) -0.0027(18) O11 0.024(2) 0.023(2) 0.045(3) -0.0021(18) 0.0043(19) -0.0052(17) O12 0.021(2) 0.034(2) 0.039(2) 0.0043(19) 0.0088(18) -0.0008(18) O13 0.021(2) 0.026(2) 0.054(3) -0.0042(19) 0.0060(19) -0.0084(17) O14 0.021(2) 0.024(2) 0.040(2) -0.0026(17) 0.0099(17) 0.0013(16) O15 0.020(2) 0.030(2) 0.044(3) -0.0044(19) -0.0013(18) -0.0008(17) O16 0.022(2) 0.022(2) 0.067(3) -0.002(2) -0.003(2) 0.0033(17) O17 0.019(2) 0.031(2) 0.037(2) 0.0062(18) 0.0011(17) -0.0035(17) O18 0.029(3) 0.037(3) 0.058(3) -0.019(2) 0.023(2) -0.0098(19) O19 0.026(2) 0.023(2) 0.041(2) 0.0008(17) 0.0117(18) -0.0011(17) O20 0.075(5) 0.057(4) 0.075(4) 0.010(3) -0.021(4) -0.010(3) O21 0.097(5) 0.039(3) 0.055(3) 0.000(3) 0.005(3) -0.003(3) O22 0.097(6) 0.060(4) 0.063(4) 0.000(3) 0.010(4) -0.026(4) Y1 0.0159(3) 0.0196(3) 0.0393(3) -0.0040(2) 0.0083(2) -0.00134(19) Y2 0.0150(3) 0.0184(2) 0.0331(3) -0.0010(2) 0.0047(2) -0.0009(2) F19 0.112(6) 0.133(6) 0.044(3) -0.014(3) 0.027(3) 0.025(4) F20 0.169(8) 0.292(14) 0.061(4) -0.033(6) -0.039(5) 0.155(9) F22 0.160(8) 0.184(9) 0.102(6) -0.085(6) 0.006(5) -0.086(7) F24 0.058(3) 0.174(7) 0.060(3) 0.058(4) 0.024(3) 0.007(4) F25 0.265(12) 0.196(9) 0.036(3) -0.022(4) 0.023(5) -0.155(9) F26 0.156(8) 0.211(10) 0.070(4) 0.054(5) 0.016(5) 0.129(7) F29 0.043(3) 0.064(3) 0.129(5) -0.032(3) 0.011(3) 0.027(3) F8 0.109(5) 0.016(2) 0.232(8) -0.019(3) 0.106(5) -0.005(3) F31 0.091(4) 0.102(5) 0.081(4) -0.058(4) 0.015(3) 0.018(4) C34 0.023(3) 0.026(3) 0.027(3) 0.000(2) 0.003(2) -0.006(2) C36 0.061(6) 0.069(6) 0.040(4) -0.011(4) -0.007(4) 0.017(5) F37 0.135(6) 0.128(6) 0.042(3) -0.014(3) 0.037(4) 0.016(5) F38 0.136(6) 0.114(6) 0.080(4) -0.049(4) -0.009(4) -0.063(5) F39 0.155(7) 0.179(8) 0.050(3) -0.009(4) -0.037(4) 0.102(6) Na2 0.0458(16) 0.0237(12) 0.0628(18) -0.0007(12) 0.0225(14) -0.0037(12) F13 0.098(5) 0.026(3) 0.180(7) -0.031(3) 0.065(5) -0.004(3) F49 0.043(3) 0.083(4) 0.162(6) -0.043(4) 0.037(4) 0.020(3) F50 0.108(5) 0.105(5) 0.076(4) -0.051(4) 0.038(4) -0.006(4) F64 0.080(4) 0.052(3) 0.212(8) -0.010(4) 0.105(5) -0.022(3) F65 0.199(9) 0.090(5) 0.080(4) 0.053(4) 0.015(5) -0.041(5) F70 0.100(5) 0.122(5) 0.058(3) 0.032(3) 0.001(3) 0.067(4) F71 0.062(4) 0.133(5) 0.053(3) 0.040(3) 0.015(3) -0.012(3) F72 0.169(7) 0.102(5) 0.037(3) -0.017(3) 0.006(3) -0.060(5) F74 0.083(4) 0.059(3) 0.146(6) 0.003(3) 0.079(4) -0.027(3) F23 0.098(5) 0.024(2) 0.161(6) 0.008(3) 0.077(4) 0.007(3) F76 0.162(7) 0.100(5) 0.069(4) 0.053(4) -0.001(4) -0.031(5) Na1 0.0479(17) 0.0235(12) 0.073(2) -0.0080(13) 0.0308(15) -0.0095(12) F16 0.084(4) 0.022(2) 0.132(5) -0.008(3) 0.061(4) -0.010(2) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.16233(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . O1 . 1.387(11) yes C1 . H11 . 0.950 no C1 . H13 . 0.950 no C1 . H12 . 0.950 no C2 . C3 . 1.506(13) yes C2 . O1 . 1.391(11) yes C2 . H21 . 0.950 no C2 . H22 . 0.950 no C3 . O2 . 1.415(10) yes C3 . H31 . 0.950 no C3 . H32 . 0.950 no C4 . C5 . 1.488(14) yes C4 . O2 . 1.392(11) yes C4 . H41 . 0.950 no C4 . H42 . 0.950 no C5 . O3 . 1.454(12) yes C5 . H51 . 0.950 no C5 . H52 . 0.950 no C6 . O3 . 1.382(13) yes C6 . H62 . 0.950 no C6 . H61 . 0.950 no C6 . H63 . 0.950 no C7 . O16 1_455 1.214(7) yes C7 . C8 . 1.547(9) yes C7 . O5 . 1.248(7) yes C8 . F74 . 1.303(9) yes C8 . F23 . 1.339(9) yes C8 . F76 . 1.305(10) yes C9 . C10 . 1.541(9) yes C9 . O4 . 1.254(7) yes C9 . O11 . 1.223(7) yes C10 . F29 . 1.314(9) yes C10 . F8 . 1.298(9) yes C10 . F31 . 1.324(10) yes C11 . C12 . 1.530(10) yes C11 . O8 . 1.237(7) yes C11 . O12 . 1.243(7) yes C12 . F24 . 1.284(9) yes C12 . F25 . 1.278(10) yes C12 . F26 . 1.295(11) yes C13 . O15 1_455 1.228(7) yes C13 . C14 . 1.547(10) yes C13 . O7 . 1.240(7) yes C14 . F19 . 1.306(11) yes C14 . F20 . 1.240(11) yes C14 . F22 . 1.345(14) yes C15 . C16 . 1.549(9) yes C15 . O13 . 1.225(7) yes C15 . O14 . 1.243(7) yes C16 . F13 . 1.314(10) yes C16 . F49 . 1.319(9) yes C16 . F50 . 1.332(11) yes C17 . C18 . 1.534(9) yes C17 . O10 . 1.247(7) yes C17 . O17 . 1.243(7) yes C18 . F70 . 1.332(9) yes C18 . F71 . 1.303(9) yes C18 . F72 . 1.301(9) yes C19 . O9 1_655 1.223(7) yes C19 . C20 . 1.533(9) yes C19 . O19 . 1.242(7) yes C20 . F64 . 1.314(10) yes C20 . F65 . 1.286(11) yes C20 . F16 . 1.342(9) yes C21 . O20 . 1.391(12) yes C21 . H213 . 0.950 no C21 . H212 . 0.950 no C21 . H211 . 0.950 no C22 . C23 . 1.460(13) yes C22 . O20 . 1.403(10) yes C22 . H222 . 0.950 no C22 . H221 . 0.950 no C23 . O21 . 1.381(10) yes C23 . H232 . 0.950 no C23 . H231 . 0.950 no C24 . C25 . 1.508(14) yes C24 . O21 . 1.387(9) yes C24 . H241 . 0.950 no C24 . H242 . 0.950 no C25 . O22 . 1.407(11) yes C25 . H251 . 0.950 no C25 . H252 . 0.950 no C26 . O22 . 1.385(11) yes C26 . H262 . 0.950 no C26 . H261 . 0.950 no C26 . H263 . 0.950 no O1 . Na1 . 2.411(7) yes O2 . Na1 . 2.400(6) yes O3 . Na1 . 2.310(8) yes O4 . Y1 . 2.422(4) yes O4 . Na1 . 2.342(5) yes O5 . Y1 . 2.410(4) yes O5 . Na1 . 2.356(5) yes O6 . C34 1_455 1.235(7) yes O6 . Y1 . 2.348(4) yes O7 . Y1 . 2.303(5) yes O8 . Y1 . 2.345(5) yes O9 . Y1 . 2.333(5) yes O10 . Y1 . 2.316(4) yes O11 . Y2 . 2.336(4) yes O12 . Y2 . 2.311(4) yes O13 . Y1 . 2.328(4) yes O14 . Y2 . 2.413(4) yes O14 . Na2 . 2.339(5) yes O15 . Y2 . 2.337(4) yes O16 . Y2 . 2.335(4) yes O17 . Y2 . 2.346(4) yes O18 . Y2 . 2.311(5) yes O18 . C34 . 1.220(7) yes O19 . Y2 . 2.412(4) yes O19 . Na2 . 2.405(5) yes O20 . Na2 . 2.328(7) yes O21 . Na2 . 2.410(6) yes O22 . Na2 . 2.366(7) yes C34 . C36 . 1.533(9) yes C36 . F37 . 1.330(11) yes C36 . F38 . 1.317(11) yes C36 . F39 . 1.289(10) yes Na2 . F16 . 2.655(6) yes F23 . Na1 . 2.695(6) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . C1 . H11 . 109.6 no O1 . C1 . H13 . 109.8 no H11 . C1 . H13 . 109.5 no O1 . C1 . H12 . 109.0 no H11 . C1 . H12 . 109.5 no H13 . C1 . H12 . 109.5 no C3 . C2 . O1 . 109.0(7) yes C3 . C2 . H21 . 110.9 no O1 . C2 . H21 . 108.4 no C3 . C2 . H22 . 108.6 no O1 . C2 . H22 . 110.6 no H21 . C2 . H22 . 109.5 no C2 . C3 . O2 . 107.7(7) yes C2 . C3 . H31 . 109.5 no O2 . C3 . H31 . 110.1 no C2 . C3 . H32 . 109.4 no O2 . C3 . H32 . 110.7 no H31 . C3 . H32 . 109.5 no C5 . C4 . O2 . 110.7(8) yes C5 . C4 . H41 . 108.3 no O2 . C4 . H41 . 109.9 no C5 . C4 . H42 . 109.9 no O2 . C4 . H42 . 108.6 no H41 . C4 . H42 . 109.5 no C4 . C5 . O3 . 107.4(8) yes C4 . C5 . H51 . 110.2 no O3 . C5 . H51 . 109.7 no C4 . C5 . H52 . 109.6 no O3 . C5 . H52 . 110.5 no H51 . C5 . H52 . 109.5 no O3 . C6 . H62 . 108.1 no O3 . C6 . H61 . 110.7 no H62 . C6 . H61 . 109.5 no O3 . C6 . H63 . 109.6 no H62 . C6 . H63 . 109.5 no H61 . C6 . H63 . 109.5 no O16 1_455 C7 . C8 . 116.7(6) yes O16 1_455 C7 . O5 . 129.3(6) yes C8 . C7 . O5 . 114.0(6) yes C7 . C8 . F74 . 113.2(7) yes C7 . C8 . F23 . 109.8(6) yes F74 . C8 . F23 . 105.3(7) yes C7 . C8 . F76 . 110.5(6) yes F74 . C8 . F76 . 108.8(8) yes F23 . C8 . F76 . 109.1(8) yes C10 . C9 . O4 . 114.0(5) yes C10 . C9 . O11 . 116.9(6) yes O4 . C9 . O11 . 129.1(6) yes C9 . C10 . F29 . 113.2(6) yes C9 . C10 . F8 . 112.7(6) yes F29 . C10 . F8 . 109.7(7) yes C9 . C10 . F31 . 110.0(6) yes F29 . C10 . F31 . 105.0(7) yes F8 . C10 . F31 . 105.7(7) yes C12 . C11 . O8 . 115.9(6) yes C12 . C11 . O12 . 114.6(6) yes O8 . C11 . O12 . 129.5(6) yes C11 . C12 . F24 . 114.8(6) yes C11 . C12 . F25 . 112.5(7) yes F24 . C12 . F25 . 107.2(8) yes C11 . C12 . F26 . 110.7(7) yes F24 . C12 . F26 . 106.1(9) yes F25 . C12 . F26 . 104.9(9) yes O15 1_455 C13 . C14 . 115.7(6) yes O15 1_455 C13 . O7 . 130.0(6) yes C14 . C13 . O7 . 114.2(6) yes C13 . C14 . F19 . 113.3(7) yes C13 . C14 . F20 . 114.2(8) yes F19 . C14 . F20 . 108.3(10) yes C13 . C14 . F22 . 109.1(9) yes F19 . C14 . F22 . 103.4(9) yes F20 . C14 . F22 . 107.9(10) yes C16 . C15 . O13 . 116.4(6) yes C16 . C15 . O14 . 114.3(5) yes O13 . C15 . O14 . 129.2(6) yes C15 . C16 . F13 . 111.5(7) yes C15 . C16 . F49 . 112.9(6) yes F13 . C16 . F49 . 108.4(8) yes C15 . C16 . F50 . 109.9(7) yes F13 . C16 . F50 . 106.6(7) yes F49 . C16 . F50 . 107.1(8) yes C18 . C17 . O10 . 114.3(6) yes C18 . C17 . O17 . 116.5(6) yes O10 . C17 . O17 . 129.1(6) yes C17 . C18 . F70 . 110.2(6) yes C17 . C18 . F71 . 113.8(6) yes F70 . C18 . F71 . 106.9(7) yes C17 . C18 . F72 . 111.9(6) yes F70 . C18 . F72 . 106.5(7) yes F71 . C18 . F72 . 107.2(7) yes O9 1_655 C19 . C20 . 116.8(6) yes O9 1_655 C19 . O19 . 129.2(6) yes C20 . C19 . O19 . 114.0(6) yes C19 . C20 . F64 . 113.4(7) yes C19 . C20 . F65 . 111.8(7) yes F64 . C20 . F65 . 109.1(8) yes C19 . C20 . F16 . 110.9(6) yes F64 . C20 . F16 . 106.2(7) yes F65 . C20 . F16 . 105.0(8) yes O20 . C21 . H213 . 107.1 no O20 . C21 . H212 . 112.1 no H213 . C21 . H212 . 109.5 no O20 . C21 . H211 . 109.2 no H213 . C21 . H211 . 109.5 no H212 . C21 . H211 . 109.5 no C23 . C22 . O20 . 110.9(8) yes C23 . C22 . H222 . 108.8 no O20 . C22 . H222 . 109.1 no C23 . C22 . H221 . 109.0 no O20 . C22 . H221 . 109.6 no H222 . C22 . H221 . 109.5 no C22 . C23 . O21 . 113.7(8) yes C22 . C23 . H232 . 108.9 no O21 . C23 . H232 . 108.0 no C22 . C23 . H231 . 108.6 no O21 . C23 . H231 . 108.0 no H232 . C23 . H231 . 109.5 no C25 . C24 . O21 . 108.1(7) yes C25 . C24 . H241 . 110.1 no O21 . C24 . H241 . 110.2 no C25 . C24 . H242 . 109.8 no O21 . C24 . H242 . 109.1 no H241 . C24 . H242 . 109.5 no C24 . C25 . O22 . 108.8(9) yes C24 . C25 . H251 . 109.7 no O22 . C25 . H251 . 108.2 no C24 . C25 . H252 . 110.0 no O22 . C25 . H252 . 110.7 no H251 . C25 . H252 . 109.5 no O22 . C26 . H262 . 111.4 no O22 . C26 . H261 . 109.4 no H262 . C26 . H261 . 109.5 no O22 . C26 . H263 . 107.6 no H262 . C26 . H263 . 109.5 no H261 . C26 . H263 . 109.5 no C2 . O1 . C1 . 112.8(8) yes C2 . O1 . Na1 . 112.1(6) yes C1 . O1 . Na1 . 121.0(6) yes C3 . O2 . C4 . 113.5(7) yes C3 . O2 . Na1 . 112.4(5) yes C4 . O2 . Na1 . 110.9(6) yes C5 . O3 . C6 . 113.8(9) yes C5 . O3 . Na1 . 115.4(6) yes C6 . O3 . Na1 . 118.6(7) yes C9 . O4 . Y1 . 119.3(3) yes C9 . O4 . Na1 . 129.3(4) yes Y1 . O4 . Na1 . 106.50(18) yes C7 . O5 . Y1 . 124.7(4) yes C7 . O5 . Na1 . 124.1(4) yes Y1 . O5 . Na1 . 106.43(17) yes C34 1_455 O6 . Y1 . 132.1(4) yes C13 . O7 . Y1 . 152.0(5) yes C11 . O8 . Y1 . 136.5(4) yes C19 1_455 O9 . Y1 . 162.5(5) yes C17 . O10 . Y1 . 145.5(4) yes C9 . O11 . Y2 . 171.6(4) yes C11 . O12 . Y2 . 144.9(4) yes C15 . O13 . Y1 . 172.0(4) yes C15 . O14 . Y2 . 119.7(4) yes C15 . O14 . Na2 . 129.3(4) yes Y2 . O14 . Na2 . 107.75(18) yes C13 1_655 O15 . Y2 . 132.5(4) yes C7 1_655 O16 . Y2 . 162.9(5) yes C17 . O17 . Y2 . 136.5(4) yes Y2 . O18 . C34 . 153.4(5) yes C19 . O19 . Y2 . 124.7(4) yes C19 . O19 . Na2 . 122.6(4) yes Y2 . O19 . Na2 . 105.65(18) yes C22 . O20 . C21 . 116.2(8) yes C22 . O20 . Na2 . 117.3(6) yes C21 . O20 . Na2 . 120.4(6) yes C24 . O21 . C23 . 116.3(7) yes C24 . O21 . Na2 . 113.2(5) yes C23 . O21 . Na2 . 112.0(5) yes C25 . O22 . C26 . 116.5(9) yes C25 . O22 . Na2 . 113.3(6) yes C26 . O22 . Na2 . 124.7(7) yes O4 . Y1 . O5 . 71.98(14) yes O4 . Y1 . O6 . 75.87(14) yes O5 . Y1 . O6 . 72.06(16) yes O4 . Y1 . O8 . 71.89(15) yes O5 . Y1 . O8 . 76.92(15) yes O6 . Y1 . O8 . 140.65(15) yes O4 . Y1 . O9 . 143.23(17) yes O5 . Y1 . O9 . 117.95(16) yes O6 . Y1 . O9 . 74.61(16) yes O8 . Y1 . O9 . 143.10(17) yes O4 . Y1 . O13 . 118.45(15) yes O5 . Y1 . O13 . 144.19(16) yes O6 . Y1 . O13 . 142.08(16) yes O8 . Y1 . O13 . 74.96(16) yes O9 . Y1 . O13 . 75.60(16) yes O4 . Y1 . O10 . 74.48(15) yes O5 . Y1 . O10 . 137.10(15) yes O6 . Y1 . O10 . 74.44(16) yes O8 . Y1 . O10 . 116.60(15) yes O9 . Y1 . O10 . 76.86(18) yes O4 . Y1 . O7 . 137.52(18) yes O5 . Y1 . O7 . 74.96(16) yes O6 . Y1 . O7 . 117.84(17) yes O8 . Y1 . O7 . 75.26(18) yes O9 . Y1 . O7 . 76.8(2) yes O13 . Y1 . O10 . 76.37(16) yes O13 . Y1 . O7 . 76.79(17) yes O10 . Y1 . O7 . 146.12(17) yes O14 . Y2 . O19 . 72.13(15) yes O14 . Y2 . O17 . 72.59(15) yes O19 . Y2 . O17 . 76.56(14) yes O14 . Y2 . O15 . 76.21(15) yes O19 . Y2 . O15 . 71.62(15) yes O17 . Y2 . O15 . 140.77(15) yes O14 . Y2 . O11 . 118.00(15) yes O19 . Y2 . O11 . 144.37(15) yes O17 . Y2 . O11 . 74.94(15) yes O15 . Y2 . O11 . 142.36(16) yes O14 . Y2 . O16 . 142.34(17) yes O19 . Y2 . O16 . 118.51(16) yes O17 . Y2 . O16 . 143.16(16) yes O15 . Y2 . O16 . 74.18(15) yes O11 . Y2 . O16 . 75.78(15) yes O14 . Y2 . O18 . 138.84(17) yes O19 . Y2 . O18 . 76.03(16) yes O17 . Y2 . O18 . 75.21(17) yes O15 . Y2 . O18 . 117.25(17) yes O11 . Y2 . O18 . 76.38(16) yes O14 . Y2 . O12 . 74.20(15) yes O19 . Y2 . O12 . 137.02(15) yes O17 . Y2 . O12 . 117.28(15) yes O15 . Y2 . O12 . 75.06(16) yes O11 . Y2 . O12 . 76.14(16) yes O16 . Y2 . O18 . 76.57(19) yes O16 . Y2 . O12 . 76.09(17) yes O18 . Y2 . O12 . 145.06(16) yes O6 1_655 C34 . O18 . 130.2(6) yes O6 1_655 C34 . C36 . 115.3(6) yes O18 . C34 . C36 . 114.5(6) yes C34 . C36 . F37 . 113.0(7) yes C34 . C36 . F38 . 111.2(8) yes F37 . C36 . F38 . 103.9(8) yes C34 . C36 . F39 . 112.8(7) yes F37 . C36 . F39 . 105.5(9) yes F38 . C36 . F39 . 109.9(9) yes O20 . Na2 . O14 . 109.0(2) yes O20 . Na2 . O22 . 137.1(3) yes O14 . Na2 . O22 . 99.4(2) yes O20 . Na2 . O19 . 104.9(2) yes O14 . Na2 . O19 . 73.54(16) yes O22 . Na2 . O19 . 113.8(2) yes O20 . Na2 . O21 . 69.8(2) yes O14 . Na2 . O21 . 149.8(2) yes O22 . Na2 . O21 . 69.5(2) yes O19 . Na2 . O21 . 136.6(2) yes O20 . Na2 . F16 . 88.3(3) yes O14 . Na2 . F16 . 137.17(18) yes O22 . Na2 . F16 . 92.1(2) yes O19 . Na2 . F16 . 64.10(16) yes O21 . Na2 . F16 . 72.6(2) yes C8 . F23 . Na1 . 113.7(4) yes O3 . Na1 . O4 . 110.1(3) yes O3 . Na1 . O5 . 110.5(3) yes O4 . Na1 . O5 . 74.37(16) yes O3 . Na1 . O2 . 70.7(3) yes O4 . Na1 . O2 . 147.3(2) yes O5 . Na1 . O2 . 137.4(2) yes O3 . Na1 . O1 . 137.2(3) yes O4 . Na1 . O1 . 95.2(2) yes O5 . Na1 . O1 . 109.2(2) yes O2 . Na1 . O1 . 69.6(2) yes O3 . Na1 . F23 . 83.0(3) yes O4 . Na1 . F23 . 137.44(18) yes O5 . Na1 . F23 . 63.22(16) yes O2 . Na1 . F23 . 75.14(19) yes O1 . Na1 . F23 . 101.4(2) yes C20 . F16 . Na2 . 112.1(4) yes