#------------------------------------------------------------------------------
#$Date: 2017-12-10 06:09:57 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/57/7035716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035716
loop_
_publ_author_name
'Zábranský, Martin'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Ferrocenylmethylation reactions with a phosphinoferrocene betaine.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14494
_journal_page_last               14506
_journal_paper_doi               10.1039/c5dt01877c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C25 H27 Br3 Fe Na O3 P S Zn'
_chemical_formula_sum            'C25 H27 Br3 Fe Na O3 P S Zn'
_chemical_formula_weight         822.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                91.2641(10)
_cell_angle_beta                 100.0750(11)
_cell_angle_gamma                95.0881(11)
_cell_formula_units_Z            2
_cell_length_a                   8.7397(2)
_cell_length_b                   9.2716(2)
_cell_length_c                   18.1021(5)
_cell_measurement_reflns_used    9481
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.45
_cell_volume                     1437.46(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21875
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.678
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+1.1094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                5423
_reflns_number_total             6597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01877c2.cif
_cod_data_source_block           zabr
_cod_depositor_comments
'Adding full bibliography for 7035709--7035719.cif.'
_cod_database_code               7035716
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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
Na Na 0.71778(13) 0.06116(13) 0.03956(6) 0.0276(3) Uani 1 1 d .
Zn Zn 0.68114(4) 0.15177(3) 0.237027(17) 0.01817(8) Uani 1 1 d .
Br1 Br 0.44200(3) 0.02879(3) 0.259994(17) 0.02427(8) Uani 1 1 d .
Br2 Br 0.85532(3) -0.01251(3) 0.201852(17) 0.02638(8) Uani 1 1 d .
Br3 Br 0.59379(3) 0.29123(3) 0.126523(15) 0.02302(8) Uani 1 1 d .
Fe Fe 1.13772(4) 0.45624(4) 0.27397(2) 0.01497(9) Uani 1 1 d .
S S 1.09883(8) 0.24188(8) 0.03442(4) 0.02253(16) Uani 1 1 d .
P P 0.81704(8) 0.29739(7) 0.34606(4) 0.01458(14) Uani 1 1 d .
O1 O 0.9313(2) 0.2444(2) 0.01568(11) 0.0302(5) Uani 1 1 d .
O2 O 1.1644(3) 0.1175(2) 0.00828(12) 0.0347(5) Uani 1 1 d .
C1 C 1.1381(3) 0.4058(3) 0.16466(14) 0.0162(6) Uani 1 1 d .
C2 C 1.2656(3) 0.5110(3) 0.19328(15) 0.0213(6) Uani 1 1 d .
H2 H 1.3731 0.4996 0.1950 0.026 Uiso 1 1 calc R
C3 C 1.2034(4) 0.6350(3) 0.21855(16) 0.0255(7) Uani 1 1 d .
H3 H 1.2622 0.7212 0.2406 0.031 Uiso 1 1 calc R
C4 C 1.0389(3) 0.6088(3) 0.20545(16) 0.0241(6) Uani 1 1 d .
H4 H 0.9681 0.6745 0.2170 0.029 Uiso 1 1 calc R
C5 C 0.9972(3) 0.4667(3) 0.17187(14) 0.0193(6) Uani 1 1 d .
H5 H 0.8943 0.4211 0.1571 0.023 Uiso 1 1 calc R
C6 C 1.0205(3) 0.3534(3) 0.34872(14) 0.0153(5) Uani 1 1 d .
C7 C 1.1362(3) 0.2674(3) 0.32922(14) 0.0188(6) Uani 1 1 d .
H7 H 1.1178 0.1724 0.3068 0.023 Uiso 1 1 calc R
C8 C 1.2834(3) 0.3490(3) 0.34924(15) 0.0241(7) Uani 1 1 d .
H8 H 1.3809 0.3176 0.3426 0.029 Uiso 1 1 calc R
C9 C 1.2611(3) 0.4839(3) 0.38055(15) 0.0246(7) Uani 1 1 d .
H9 H 1.3410 0.5591 0.3985 0.030 Uiso 1 1 calc R
C10 C 1.0990(3) 0.4891(3) 0.38088(14) 0.0194(6) Uani 1 1 d .
H10 H 1.0514 0.5677 0.3990 0.023 Uiso 1 1 calc R
C11 C 1.1553(3) 0.2579(3) 0.13379(14) 0.0186(6) Uani 1 1 d .
H11A H 1.0904 0.1851 0.1569 0.022 Uiso 1 1 calc R
H11B H 1.2655 0.2368 0.1477 0.022 Uiso 1 1 calc R
C12 C 0.8171(3) 0.2111(3) 0.43598(14) 0.0173(6) Uani 1 1 d .
C13 C 0.9559(3) 0.2000(3) 0.48609(15) 0.0225(6) Uani 1 1 d .
H13 H 1.0528 0.2313 0.4720 0.027 Uiso 1 1 calc R
C14 C 0.9535(4) 0.1436(3) 0.55643(16) 0.0302(7) Uani 1 1 d .
H14 H 1.0488 0.1352 0.5898 0.036 Uiso 1 1 calc R
C15 C 0.8144(4) 0.1002(3) 0.57769(17) 0.0321(8) Uani 1 1 d .
H15 H 0.8129 0.0638 0.6262 0.039 Uiso 1 1 calc R
C16 C 0.6760(4) 0.1094(4) 0.52834(18) 0.0357(8) Uani 1 1 d .
H16 H 0.5795 0.0790 0.5431 0.043 Uiso 1 1 calc R
C17 C 0.6771(4) 0.1631(3) 0.45703(17) 0.0294(7) Uani 1 1 d .
H17 H 0.5817 0.1667 0.4229 0.035 Uiso 1 1 calc R
C18 C 0.7333(3) 0.4678(3) 0.35785(14) 0.0152(5) Uani 1 1 d .
C19 C 0.7129(3) 0.5202(3) 0.42777(15) 0.0194(6) Uani 1 1 d .
H19 H 0.7365 0.4636 0.4707 0.023 Uiso 1 1 calc R
C20 C 0.6583(3) 0.6549(3) 0.43492(16) 0.0246(7) Uani 1 1 d .
H20 H 0.6434 0.6901 0.4826 0.029 Uiso 1 1 calc R
C21 C 0.6256(3) 0.7378(3) 0.37262(16) 0.0248(6) Uani 1 1 d .
H21 H 0.5893 0.8306 0.3776 0.030 Uiso 1 1 calc R
C22 C 0.6454(3) 0.6863(3) 0.30350(16) 0.0241(6) Uani 1 1 d .
H22 H 0.6227 0.7438 0.2608 0.029 Uiso 1 1 calc R
C23 C 0.6980(3) 0.5518(3) 0.29550(15) 0.0197(6) Uani 1 1 d .
H23 H 0.7101 0.5165 0.2474 0.024 Uiso 1 1 calc R
C24 C 1.1903(4) 0.3969(4) 0.00026(17) 0.0331(8) Uani 1 1 d .
H24A H 1.3031 0.4021 0.0185 0.050 Uiso 1 1 calc R
H24B H 1.1489 0.4836 0.0180 0.050 Uiso 1 1 calc R
H24C H 1.1697 0.3913 -0.0548 0.050 Uiso 1 1 calc R
O1S O 0.4690(2) -0.0845(2) 0.07165(12) 0.0316(5) Uani 1 1 d .
H1O H 0.4674 -0.0257 0.1149 0.038 Uiso 1 1 d R
C1S C 0.4827(5) -0.2315(4) 0.09004(19) 0.0443(9) Uani 1 1 d .
H1S1 H 0.3933 -0.2680 0.1125 0.066 Uiso 1 1 calc R
H1S2 H 0.5795 -0.2384 0.1259 0.066 Uiso 1 1 calc R
H1S3 H 0.4847 -0.2896 0.0444 0.066 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Na O1S 95.42(8) 2_755 2_655
O2 Na O1 90.23(9) 2_755 .
O1S Na O1 99.49(8) 2_655 .
O2 Na O1S 101.11(9) 2_755 .
O1S Na O1S 78.25(8) 2_655 .
O1 Na O1S 168.58(8) . .
O2 Na Br3 170.90(7) 2_755 .
O1S Na Br3 93.62(6) 2_655 .
O1 Na Br3 89.26(6) . .
O1S Na Br3 79.76(6) . .
O2 Na Br2 91.55(7) 2_755 .
O1S Na Br2 160.01(7) 2_655 .
O1 Na Br2 99.20(6) . .
O1S Na Br2 82.04(6) . .
Br3 Na Br2 79.57(3) . .
O2 Na Na 100.83(7) 2_755 2_655
O1S Na Na 41.26(6) 2_655 2_655
O1 Na Na 139.60(7) . 2_655
O1S Na Na 36.99(5) . 2_655
Br3 Na Na 85.36(4) . 2_655
Br2 Na Na 118.96(5) . 2_655
Br1 Zn Br2 112.329(16) . .
Br1 Zn P 111.75(2) . .
Br2 Zn P 108.35(2) . .
Br1 Zn Br3 102.642(15) . .
Br2 Zn Br3 107.185(16) . .
P Zn Br3 114.51(2) . .
Zn Br2 Na 84.62(2) . .
Zn Br3 Na 85.45(2) . .
C1 Fe C2 41.24(11) . .
C1 Fe C7 107.40(11) . .
C2 Fe C7 126.36(12) . .
C1 Fe C8 115.33(11) . .
C2 Fe C8 104.23(12) . .
C7 Fe C8 40.77(11) . .
C1 Fe C9 147.70(11) . .
C2 Fe C9 113.75(11) . .
C7 Fe C9 68.54(11) . .
C8 Fe C9 40.37(12) . .
C1 Fe C6 130.15(11) . .
C2 Fe C6 166.56(11) . .
C7 Fe C6 41.03(11) . .
C8 Fe C6 68.74(11) . .
C9 Fe C6 68.86(11) . .
C1 Fe C5 41.00(11) . .
C2 Fe C5 68.94(11) . .
C7 Fe C5 119.64(11) . .
C8 Fe C5 151.04(12) . .
C9 Fe C5 168.52(12) . .
C6 Fe C5 111.31(11) . .
C1 Fe C10 170.03(11) . .
C2 Fe C10 148.38(11) . .
C7 Fe C10 69.08(11) . .
C8 Fe C10 68.55(12) . .
C9 Fe C10 40.82(11) . .
C6 Fe C10 41.25(10) . .
C5 Fe C10 131.82(11) . .
C1 Fe C3 68.81(11) . .
C2 Fe C3 40.54(12) . .
C7 Fe C3 163.74(12) . .
C8 Fe C3 125.26(12) . .
C9 Fe C3 105.74(12) . .
C6 Fe C3 152.82(12) . .
C5 Fe C3 68.59(11) . .
C10 Fe C3 117.24(12) . .
C1 Fe C4 68.74(11) . .
C2 Fe C4 68.29(12) . .
C7 Fe C4 154.54(11) . .
C8 Fe C4 164.38(12) . .
C9 Fe C4 128.56(12) . .
C6 Fe C4 121.30(11) . .
C5 Fe C4 40.85(11) . .
C10 Fe C4 110.16(12) . .
C3 Fe C4 40.38(12) . .
O2 S O1 117.24(13) . .
O2 S C24 107.72(15) . .
O1 S C24 109.30(14) . .
O2 S C11 107.95(13) . .
O1 S C11 108.60(13) . .
C24 S C11 105.39(14) . .
C6 P C18 103.20(12) . .
C6 P C12 102.88(12) . .
C18 P C12 104.13(12) . .
C6 P Zn 117.11(9) . .
C18 P Zn 113.13(8) . .
C12 P Zn 114.81(9) . .
S O1 Na 129.60(13) . .
S O2 Na 173.86(16) . 2_755
C5 C1 C2 107.9(2) . .
C5 C1 C11 127.6(2) . .
C2 C1 C11 124.5(2) . .
C5 C1 Fe 70.17(15) . .
C2 C1 Fe 69.83(15) . .
C11 C1 Fe 125.01(18) . .
C3 C2 C1 107.9(2) . .
C3 C2 Fe 70.15(16) . .
C1 C2 Fe 68.93(15) . .
C3 C2 H2 126.0 . .
C1 C2 H2 126.0 . .
Fe C2 H2 126.5 . .
C4 C3 C2 108.4(2) . .
C4 C3 Fe 69.96(16) . .
C2 C3 Fe 69.31(16) . .
C4 C3 H3 125.8 . .
C2 C3 H3 125.8 . .
Fe C3 H3 126.5 . .
C3 C4 C5 108.3(3) . .
C3 C4 Fe 69.66(16) . .
C5 C4 Fe 69.23(15) . .
C3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
Fe C4 H4 126.8 . .
C1 C5 C4 107.5(2) . .
C1 C5 Fe 68.83(14) . .
C4 C5 Fe 69.92(15) . .
C1 C5 H5 126.2 . .
C4 C5 H5 126.2 . .
Fe C5 H5 126.6 . .
C7 C6 C10 107.6(2) . .
C7 C6 P 127.1(2) . .
C10 C6 P 124.8(2) . .
C7 C6 Fe 69.37(15) . .
C10 C6 Fe 69.53(15) . .
P C6 Fe 132.53(13) . .
C8 C7 C6 107.8(2) . .
C8 C7 Fe 69.62(16) . .
C6 C7 Fe 69.60(15) . .
C8 C7 H7 126.1 . .
C6 C7 H7 126.1 . .
Fe C7 H7 126.3 . .
C9 C8 C7 108.6(3) . .
C9 C8 Fe 69.88(16) . .
C7 C8 Fe 69.61(15) . .
C9 C8 H8 125.7 . .
C7 C8 H8 125.7 . .
Fe C8 H8 126.4 . .
C8 C9 C10 108.6(2) . .
C8 C9 Fe 69.74(15) . .
C10 C9 Fe 69.79(15) . .
C8 C9 H9 125.7 . .
C10 C9 H9 125.7 . .
Fe C9 H9 126.3 . .
C9 C10 C6 107.3(2) . .
C9 C10 Fe 69.39(15) . .
C6 C10 Fe 69.23(15) . .
C9 C10 H10 126.3 . .
C6 C10 H10 126.3 . .
Fe C10 H10 126.6 . .
C1 C11 S 112.48(18) . .
C1 C11 H11A 109.1 . .
S C11 H11A 109.1 . .
C1 C11 H11B 109.1 . .
S C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C17 C12 C13 118.9(3) . .
C17 C12 P 119.8(2) . .
C13 C12 P 121.2(2) . .
C14 C13 C12 120.6(3) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 120.2(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 119.8(3) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C17 120.5(3) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C12 C17 C16 120.0(3) . .
C12 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C23 C18 C19 119.3(2) . .
C23 C18 P 118.5(2) . .
C19 C18 P 122.1(2) . .
C20 C19 C18 120.1(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 119.9(3) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C21 C20 120.1(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.6(3) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C18 120.0(3) . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
S C24 H24A 109.5 . .
S C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
S C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C1S O1S Na 112.26(18) . 2_655
C1S O1S Na 116.7(2) . .
Na O1S Na 101.75(8) 2_655 .
C1S O1S H1O 111.3 . .
Na O1S H1O 119.6 2_655 .
Na O1S H1O 93.9 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na O2 2.259(2) 2_755
Na O1S 2.387(2) 2_655
Na O1 2.512(3) .
Na O1S 2.616(2) .
Na Br3 3.0102(12) .
Na Br2 3.0888(12) .
Na Na 3.884(2) 2_655
Zn Br1 2.3966(4) .
Zn Br2 2.3980(4) .
Zn P 2.4304(7) .
Zn Br3 2.4518(4) .
Fe C1 2.024(3) .
Fe C2 2.036(3) .
Fe C7 2.036(3) .
Fe C8 2.036(3) .
Fe C9 2.038(3) .
Fe C6 2.039(3) .
Fe C5 2.042(3) .
Fe C10 2.043(3) .
Fe C3 2.047(3) .
Fe C4 2.051(3) .
S O2 1.439(2) .
S O1 1.446(2) .
S C24 1.759(3) .
S C11 1.779(3) .
P C6 1.800(3) .
P C18 1.823(3) .
P C12 1.830(3) .
O2 Na 2.259(2) 2_755
C1 C5 1.424(4) .
C1 C2 1.430(4) .
C1 C11 1.499(4) .
C2 C3 1.414(4) .
C2 H2 0.9500 .
C3 C4 1.414(4) .
C3 H3 0.9500 .
C4 C5 1.428(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.428(4) .
C6 C10 1.438(4) .
C7 C8 1.418(4) .
C7 H7 0.9500 .
C8 C9 1.406(4) .
C8 H8 0.9500 .
C9 C10 1.423(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.384(4) .
C12 C13 1.394(4) .
C13 C14 1.390(4) .
C13 H13 0.9500 .
C14 C15 1.369(5) .
C14 H14 0.9500 .
C15 C16 1.383(5) .
C15 H15 0.9500 .
C16 C17 1.395(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.391(4) .
C18 C19 1.392(4) .
C19 C20 1.387(4) .
C19 H19 0.9500 .
C20 C21 1.382(4) .
C20 H20 0.9500 .
C21 C22 1.374(4) .
C21 H21 0.9500 .
C22 C23 1.380(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O1S C1S 1.420(4) .
O1S Na 2.387(2) 2_655
O1S H1O 0.9470 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
