#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/70/2227018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2227018
loop_
_publ_author_name
'Phan, Hien Ngoc'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 (18-Crown-6)(trifluoromethanesulfonato)sodium
;
_journal_coeditor_code           NG2797
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m893
_journal_paper_doi               10.1107/S1600536810025961
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na (C F3 O3 S) (C12 H24 O6)]'
_chemical_formula_moiety         'C13 H24 F3 Na O9 S'
_chemical_formula_sum            'C13 H24 F3 Na O9 S'
_chemical_formula_weight         436.37
_chemical_name_common
;
(18-Crown-6)(trifluoromethanesulfonato)sodium
;
_chemical_name_systematic
;
(1,4,7,10,13,16-hexaoxacyclooctadecane)(trifluoromethanesulfonato)sodium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.828(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4455(9)
_cell_length_b                   15.1723(12)
_cell_length_c                   14.0597(14)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.7
_cell_volume                     1979.0(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.9207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.444
_refine_ls_extinction_coef       0.0078(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.8425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2856
_reflns_number_total             3697
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2797.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227018
_cod_database_fobs_code          2227018
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.17698(6) 0.56948(4) 0.77270(4) 0.02932(18) Uani d . 1 . .
O O1S 0.30336(19) 0.58449(15) 0.73348(12) 0.0471(5) Uani d . 1 . .
O O2S 0.0687(2) 0.63629(17) 0.75273(14) 0.0602(6) Uani d . 1 . .
O O3S 0.1236(3) 0.48077(17) 0.76046(16) 0.0800(8) Uani d . 1 . .
C C1 0.2408(3) 0.5785(2) 0.90285(18) 0.0451(7) Uani d . 1 . .
F F1 0.3404(2) 0.51872(14) 0.93644(11) 0.0652(6) Uani d . 1 . .
F F2 0.2920(3) 0.65607(15) 0.92817(15) 0.0950(8) Uani d . 1 . .
F F3 0.1342(2) 0.5651(2) 0.95120(13) 0.0976(9) Uani d . 1 . .
Na Na1 0.44188(9) 0.58543(6) 0.61340(6) 0.0272(2) Uani d . 1 . .
O O1 0.5534(2) 0.75492(12) 0.63049(12) 0.0429(5) Uani d . 1 . .
C C2 0.6072(3) 0.7698(2) 0.73050(18) 0.0479(7) Uani d . 1 . .
H H2A 0.5265 0.7701 0.7663 0.057 Uiso calc R 1 . .
H H2B 0.6555 0.8279 0.7394 0.057 Uiso calc R 1 . .
C C3 0.7129(3) 0.6982(2) 0.76966(19) 0.0453(7) Uani d . 1 . .
H H3A 0.7914 0.6957 0.7319 0.054 Uiso calc R 1 . .
H H3B 0.7560 0.7104 0.8382 0.054 Uiso calc R 1 . .
O O4 0.63713(18) 0.61655(12) 0.76219(11) 0.0385(4) Uani d . 1 . .
C C5 0.7169(3) 0.54774(19) 0.81833(17) 0.0411(7) Uani d . 1 . .
H H5A 0.7471 0.5669 0.8865 0.049 Uiso calc R 1 . .
H H5B 0.8043 0.5332 0.7921 0.049 Uiso calc R 1 . .
C C6 0.6208(3) 0.46921(18) 0.81295(15) 0.0356(6) Uani d . 1 . .
H H6A 0.6708 0.4208 0.8530 0.043 Uiso calc R 1 . .
H H6B 0.5323 0.4843 0.8376 0.043 Uiso calc R 1 . .
O O7 0.58458(17) 0.44233(11) 0.71374(10) 0.0304(4) Uani d . 1 . .
C C8 0.4890(3) 0.36874(16) 0.69957(16) 0.0297(5) Uani d . 1 . .
H H8A 0.3915 0.3867 0.7082 0.036 Uiso calc R 1 . .
H H8B 0.5242 0.3217 0.7469 0.036 Uiso calc R 1 . .
C C9 0.4847(3) 0.33610(15) 0.59799(16) 0.0281(5) Uani d . 1 . .
H H9A 0.5841 0.3240 0.5886 0.034 Uiso calc R 1 . .
H H9B 0.4299 0.2802 0.5885 0.034 Uiso calc R 1 . .
O O10 0.41817(16) 0.39975(10) 0.52663(10) 0.0247(3) Uani d . 1 . .
C C11 0.2659(2) 0.38518(16) 0.50056(17) 0.0299(5) Uani d . 1 . .
H H11A 0.2241 0.3796 0.5598 0.036 Uiso calc R 1 . .
H H11B 0.2471 0.3297 0.4632 0.036 Uiso calc R 1 . .
C C12 0.1974(2) 0.46051(17) 0.44098(15) 0.0300(5) Uani d . 1 . .
H H12A 0.2497 0.4724 0.3876 0.036 Uiso calc R 1 . .
H H12B 0.0962 0.4458 0.4124 0.036 Uiso calc R 1 . .
O O13 0.20166(16) 0.53687(11) 0.50144(10) 0.0271(4) Uani d . 1 . .
C C14 0.1175(3) 0.60634(18) 0.45126(16) 0.0348(6) Uani d . 1 . .
H H14A 0.0159 0.5872 0.4323 0.042 Uiso calc R 1 . .
H H14B 0.1539 0.6213 0.3917 0.042 Uiso calc R 1 . .
C C15 0.1263(3) 0.68530(18) 0.51541(18) 0.0378(6) Uani d . 1 . .
H H15A 0.0633 0.7328 0.4830 0.045 Uiso calc R 1 . .
H H15B 0.0946 0.6700 0.5766 0.045 Uiso calc R 1 . .
O O16 0.27303(18) 0.71387(11) 0.53489(11) 0.0346(4) Uani d . 1 . .
C C17 0.2986(3) 0.79133(18) 0.5926(2) 0.0442(7) Uani d . 1 . .
H H17A 0.2883 0.7786 0.6600 0.053 Uiso calc R 1 . .
H H17B 0.2289 0.8380 0.5663 0.053 Uiso calc R 1 . .
C C18 0.4496(3) 0.82041(17) 0.5897(2) 0.0461(7) Uani d . 1 . .
H H18A 0.4585 0.8318 0.5218 0.055 Uiso calc R 1 . .
H H18B 0.4701 0.8761 0.6263 0.055 Uiso calc R 1 . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1S S1 O2S . . 115.53(13) ?
O1S S1 O3S . . 113.85(16) ?
O2S S1 O3S . . 114.78(17) ?
O1S S1 C1 . . 103.51(12) ?
O2S S1 C1 . . 103.52(12) ?
O3S S1 C1 . . 103.50(14) ?
S1 O1S Na1 . . 155.54(12) ?
F2 C1 F1 . . 108.7(3) ?
F2 C1 F3 . . 106.1(3) ?
F1 C1 F3 . . 105.5(2) ?
F2 C1 S1 . . 112.3(2) ?
F1 C1 S1 . . 112.63(18) ?
F3 C1 S1 . . 111.2(2) ?
O1S Na1 O4 . . 79.91(6) ?
O1S Na1 O10 . 3_666 174.33(7) ?
O4 Na1 O10 . 3_666 102.35(6) ?
O1S Na1 O13 . . 83.81(6) ?
O4 Na1 O13 . . 162.80(6) ?
O10 Na1 O13 3_666 . 94.38(5) ?
O1S Na1 O16 . . 85.96(7) ?
O4 Na1 O16 . . 119.60(7) ?
O10 Na1 O16 3_666 . 88.42(5) ?
O13 Na1 O16 . . 64.28(6) ?
O1S Na1 O1 . . 101.51(7) ?
O4 Na1 O1 . . 63.53(6) ?
O10 Na1 O1 3_666 . 75.19(5) ?
O13 Na1 O1 . . 125.92(6) ?
O16 Na1 O1 . . 62.54(6) ?
O1S Na1 O7 . . 84.97(6) ?
O4 Na1 O7 . . 61.67(6) ?
O10 Na1 O7 3_666 . 100.68(5) ?
O13 Na1 O7 . . 111.53(6) ?
O16 Na1 O7 . . 170.41(6) ?
O1 Na1 O7 . . 122.53(6) ?
C2 O1 C18 . . 112.0(2) ?
C2 O1 Na1 . . 107.03(15) ?
C18 O1 Na1 . . 112.78(15) ?
O1 C2 C3 . . 109.6(2) ?
O1 C2 H2A . . 109.7 ?
C3 C2 H2A . . 109.7 ?
O1 C2 H2B . . 109.7 ?
C3 C2 H2B . . 109.7 ?
H2A C2 H2B . . 108.2 ?
O4 C3 C2 . . 108.1(2) ?
O4 C3 H3A . . 110.1 ?
C2 C3 H3A . . 110.1 ?
O4 C3 H3B . . 110.1 ?
C2 C3 H3B . . 110.1 ?
H3A C3 H3B . . 108.4 ?
C3 O4 C5 . . 112.80(19) ?
C3 O4 Na1 . . 119.71(15) ?
C5 O4 Na1 . . 122.61(14) ?
O4 C5 C6 . . 107.58(19) ?
O4 C5 H5A . . 110.2 ?
C6 C5 H5A . . 110.2 ?
O4 C5 H5B . . 110.2 ?
C6 C5 H5B . . 110.2 ?
H5A C5 H5B . . 108.5 ?
O7 C6 C5 . . 108.00(18) ?
O7 C6 H6A . . 110.1 ?
C5 C6 H6A . . 110.1 ?
O7 C6 H6B . . 110.1 ?
C5 C6 H6B . . 110.1 ?
H6A C6 H6B . . 108.4 ?
C8 O7 C6 . . 112.85(17) ?
C8 O7 Na1 . . 107.78(12) ?
C6 O7 Na1 . . 105.96(14) ?
O7 C8 C9 . . 107.10(17) ?
O7 C8 H8A . . 110.3 ?
C9 C8 H8A . . 110.3 ?
O7 C8 H8B . . 110.3 ?
C9 C8 H8B . . 110.3 ?
H8A C8 H8B . . 108.5 ?
O10 C9 C8 . . 111.66(18) ?
O10 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
O10 C9 H9B . . 109.3 ?
C8 C9 H9B . . 109.3 ?
H9A C9 H9B . . 108.0 ?
C11 O10 C9 . . 110.99(17) ?
C11 O10 Na1 . 3_666 116.86(12) ?
C9 O10 Na1 . 3_666 111.66(12) ?
O10 C11 C12 . . 109.53(18) ?
O10 C11 H11A . . 109.8 ?
C12 C11 H11A . . 109.8 ?
O10 C11 H11B . . 109.8 ?
C12 C11 H11B . . 109.8 ?
H11A C11 H11B . . 108.2 ?
O13 C12 C11 . . 109.00(17) ?
O13 C12 H12A . . 109.9 ?
C11 C12 H12A . . 109.9 ?
O13 C12 H12B . . 109.9 ?
C11 C12 H12B . . 109.9 ?
H12A C12 H12B . . 108.3 ?
C14 O13 C12 . . 110.70(17) ?
C14 O13 Na1 . . 115.48(14) ?
C12 O13 Na1 . . 120.65(13) ?
O13 C14 C15 . . 109.39(18) ?
O13 C14 H14A . . 109.8 ?
C15 C14 H14A . . 109.8 ?
O13 C14 H14B . . 109.8 ?
C15 C14 H14B . . 109.8 ?
H14A C14 H14B . . 108.2 ?
O16 C15 C14 . . 107.54(19) ?
O16 C15 H15A . . 110.2 ?
C14 C15 H15A . . 110.2 ?
O16 C15 H15B . . 110.2 ?
C14 C15 H15B . . 110.2 ?
H15A C15 H15B . . 108.5 ?
C17 O16 C15 . . 114.5(2) ?
C17 O16 Na1 . . 110.39(15) ?
C15 O16 Na1 . . 110.24(14) ?
O16 C17 C18 . . 106.7(2) ?
O16 C17 H17A . . 110.4 ?
C18 C17 H17A . . 110.4 ?
O16 C17 H17B . . 110.4 ?
C18 C17 H17B . . 110.4 ?
H17A C17 H17B . . 108.6 ?
O1 C18 C17 . . 111.5(2) ?
O1 C18 H18A . . 109.3 ?
C17 C18 H18A . . 109.3 ?
O1 C18 H18B . . 109.3 ?
C17 C18 H18B . . 109.3 ?
H18A C18 H18B . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1S . 1.4241(18) ?
S1 O2S . 1.430(2) ?
S1 O3S . 1.436(2) ?
S1 C1 . 1.821(3) ?
O1S Na1 . 2.3222(18) ?
C1 F2 . 1.296(4) ?
C1 F1 . 1.328(3) ?
C1 F3 . 1.333(4) ?
Na1 O4 . 2.5595(17) ?
Na1 O10 3_666 2.5792(17) ?
Na1 O13 . 2.6129(17) ?
Na1 O16 . 2.6265(19) ?
Na1 O1 . 2.772(2) ?
Na1 O7 . 2.7939(19) ?
O1 C2 . 1.421(3) ?
O1 C18 . 1.437(3) ?
C2 C3 . 1.508(4) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 O4 . 1.425(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
O4 C5 . 1.434(3) ?
C5 C6 . 1.491(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 O7 . 1.432(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
O7 C8 . 1.426(3) ?
C8 C9 . 1.505(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 O10 . 1.448(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
O10 C11 . 1.433(3) ?
O10 Na1 3_666 2.5792(17) ?
C11 C12 . 1.491(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 O13 . 1.433(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
O13 C14 . 1.425(3) ?
C14 C15 . 1.493(4) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 O16 . 1.429(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
O16 C17 . 1.423(3) ?
C17 C18 . 1.501(4) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2S S1 O1S Na1 . . . . -80.8(4) ?
O3S S1 O1S Na1 . . . . 55.2(4) ?
C1 S1 O1S Na1 . . . . 166.8(3) ?
O1S S1 C1 F2 . . . . 61.9(2) ?
O2S S1 C1 F2 . . . . -59.0(3) ?
O3S S1 C1 F2 . . . . -179.1(2) ?
O1S S1 C1 F1 . . . . -61.2(3) ?
O2S S1 C1 F1 . . . . 177.9(2) ?
O3S S1 C1 F1 . . . . 57.8(3) ?
O1S S1 C1 F3 . . . . -179.4(2) ?
O2S S1 C1 F3 . . . . 59.7(3) ?
O3S S1 C1 F3 . . . . -60.4(3) ?
S1 O1S Na1 O4 . . . . -169.0(3) ?
S1 O1S Na1 O13 . . . . 5.4(3) ?
S1 O1S Na1 O16 . . . . 70.0(3) ?
S1 O1S Na1 O1 . . . . 130.9(3) ?
S1 O1S Na1 O7 . . . . -106.9(3) ?
O1S Na1 O1 C2 . . . . 47.64(17) ?
O4 Na1 O1 C2 . . . . -24.84(16) ?
O10 Na1 O1 C2 3_666 . . . -137.10(17) ?
O13 Na1 O1 C2 . . . . 138.30(16) ?
O16 Na1 O1 C2 . . . . 126.87(17) ?
O7 Na1 O1 C2 . . . . -43.73(18) ?
O1S Na1 O1 C18 . . . . -76.03(16) ?
O4 Na1 O1 C18 . . . . -148.50(17) ?
O10 Na1 O1 C18 3_666 . . . 99.24(16) ?
O13 Na1 O1 C18 . . . . 14.64(18) ?
O16 Na1 O1 C18 . . . . 3.21(15) ?
O7 Na1 O1 C18 . . . . -167.39(15) ?
C18 O1 C2 C3 . . . . 178.8(2) ?
Na1 O1 C2 C3 . . . . 54.7(2) ?
O1 C2 C3 O4 . . . . -63.7(3) ?
C2 C3 O4 C5 . . . . -165.5(2) ?
C2 C3 O4 Na1 . . . . 38.6(3) ?
O1S Na1 O4 C3 . . . . -116.58(19) ?
O10 Na1 O4 C3 3_666 . . . 58.12(18) ?
O13 Na1 O4 C3 . . . . -135.6(2) ?
O16 Na1 O4 C3 . . . . -37.1(2) ?
O1 Na1 O4 C3 . . . . -8.22(17) ?
O7 Na1 O4 C3 . . . . 153.72(19) ?
O1S Na1 O4 C5 . . . . 89.95(18) ?
O10 Na1 O4 C5 3_666 . . . -95.35(18) ?
O13 Na1 O4 C5 . . . . 70.9(3) ?
O16 Na1 O4 C5 . . . . 169.38(16) ?
O1 Na1 O4 C5 . . . . -161.69(19) ?
O7 Na1 O4 C5 . . . . 0.25(16) ?
C3 O4 C5 C6 . . . . 174.10(19) ?
Na1 O4 C5 C6 . . . . -30.8(3) ?
O4 C5 C6 O7 . . . . 61.9(3) ?
C5 C6 O7 C8 . . . . -178.3(2) ?
C5 C6 O7 Na1 . . . . -60.6(2) ?
O1S Na1 O7 C8 . . . . 71.26(13) ?
O4 Na1 O7 C8 . . . . 152.50(14) ?
O10 Na1 O7 C8 3_666 . . . -109.13(12) ?
O13 Na1 O7 C8 . . . . -10.05(13) ?
O1 Na1 O7 C8 . . . . 171.72(12) ?
O1S Na1 O7 C6 . . . . -49.80(14) ?
O4 Na1 O7 C6 . . . . 31.44(13) ?
O10 Na1 O7 C6 3_666 . . . 129.81(14) ?
O13 Na1 O7 C6 . . . . -131.11(14) ?
O1 Na1 O7 C6 . . . . 50.66(15) ?
C6 O7 C8 C9 . . . . -168.50(19) ?
Na1 O7 C8 C9 . . . . 74.85(18) ?
O7 C8 C9 O10 . . . . -66.6(2) ?
C8 C9 O10 C11 . . . . -90.6(2) ?
C8 C9 O10 Na1 . . . 3_666 137.13(15) ?
C9 O10 C11 C12 . . . . 170.05(18) ?
Na1 O10 C11 C12 3_666 . . . -60.3(2) ?
O10 C11 C12 O13 . . . . -70.3(2) ?
C11 C12 O13 C14 . . . . -170.82(18) ?
C11 C12 O13 Na1 . . . . 49.8(2) ?
O1S Na1 O13 C14 . . . . 94.66(15) ?
O4 Na1 O13 C14 . . . . 113.5(2) ?
O10 Na1 O13 C14 3_666 . . . -79.95(14) ?
O16 Na1 O13 C14 . . . . 6.18(13) ?
O1 Na1 O13 C14 . . . . -5.08(16) ?
O7 Na1 O13 C14 . . . . 176.75(13) ?
O1S Na1 O13 C12 . . . . -127.82(15) ?
O4 Na1 O13 C12 . . . . -108.9(2) ?
O10 Na1 O13 C12 3_666 . . . 57.58(15) ?
O16 Na1 O13 C12 . . . . 143.70(16) ?
O1 Na1 O13 C12 . . . . 132.44(14) ?
O7 Na1 O13 C12 . . . . -45.72(16) ?
C12 O13 C14 C15 . . . . -178.97(19) ?
Na1 O13 C14 C15 . . . . -37.4(2) ?
O13 C14 C15 O16 . . . . 63.5(2) ?
C14 C15 O16 C17 . . . . 177.68(19) ?
C14 C15 O16 Na1 . . . . -57.14(19) ?
O1S Na1 O16 C17 . . . . 69.56(16) ?
O4 Na1 O16 C17 . . . . -6.43(17) ?
O10 Na1 O16 C17 3_666 . . . -109.75(15) ?
O13 Na1 O16 C17 . . . . 154.63(16) ?
O1S Na1 O16 C15 . . . . -57.94(15) ?
O4 Na1 O16 C15 . . . . -133.92(14) ?
O10 Na1 O16 C15 3_666 . . . 122.76(14) ?
O13 Na1 O16 C15 . . . . 27.13(14) ?
O1 Na1 O16 C15 . . . . -163.13(15) ?
C15 O16 C17 C18 . . . . -169.6(2) ?
Na1 O16 C17 C18 . . . . 65.3(2) ?
C2 O1 C18 C17 . . . . -93.2(3) ?
Na1 O1 C18 C17 . . . . 27.7(2) ?
O16 C17 C18 O1 . . . . -62.0(3) ?
