#------------------------------------------------------------------------------
#$Date: 2017-12-10 06:09:57 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/57/7035717.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_7035717
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 Fe I3 Na O3 P S Zn'
_chemical_formula_sum            'C25 H27 Fe I3 Na O3 P S Zn'
_chemical_formula_weight         963.41
_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                91.0698(9)
_cell_angle_beta                 99.5953(8)
_cell_angle_gamma                95.3065(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9509(2)
_cell_length_b                   9.5006(2)
_cell_length_c                   18.2554(4)
_cell_measurement_reflns_used    8806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.40
_cell_volume                     1523.22(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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19034
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_T_max  0.6394
_exptl_absorpt_correction_T_min  0.4688
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.862
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0270
_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)+(0.0208P)²+2.0120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                6007
_reflns_number_total             6997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01877c2.cif
_cod_data_source_block           za220
_cod_depositor_comments
'Adding full bibliography for 7035709--7035719.cif.'
_cod_database_code               7035717
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 0.72128(16) 0.05524(15) 0.03350(8) 0.0302(3) Uani 1 1 d .
Zn Zn 0.68333(4) 0.15696(4) 0.24249(2) 0.01885(9) Uani 1 1 d .
I1 I 0.42860(2) 0.02973(2) 0.269059(13) 0.02153(6) Uani 1 1 d .
I2 I 0.86583(2) -0.02150(2) 0.208562(14) 0.02467(6) Uani 1 1 d .
I3 I 0.58786(2) 0.30049(2) 0.122633(13) 0.02278(6) Uani 1 1 d .
Fe Fe 1.12907(5) 0.46516(5) 0.27171(3) 0.01504(10) Uani 1 1 d .
S S 1.09651(9) 0.23984(10) 0.03802(5) 0.02302(19) Uani 1 1 d .
P P 0.82069(9) 0.30276(9) 0.34868(5) 0.01552(17) Uani 1 1 d .
O1 O 0.9322(3) 0.2371(3) 0.02007(14) 0.0311(6) Uani 1 1 d .
O2 O 1.1635(3) 0.1183(3) 0.01488(15) 0.0357(7) Uani 1 1 d .
C1 C 1.1336(3) 0.4080(3) 0.16411(18) 0.0171(7) Uani 1 1 d .
C2 C 1.2539(4) 0.5157(4) 0.19073(19) 0.0220(7) Uani 1 1 d .
H2 H 1.3596 0.5075 0.1929 0.026 Uiso 1 1 calc R
C3 C 1.1894(4) 0.6365(4) 0.2133(2) 0.0285(8) Uani 1 1 d .
H3 H 1.2438 0.7230 0.2334 0.034 Uiso 1 1 calc R
C4 C 1.0282(4) 0.6051(4) 0.2005(2) 0.0268(8) Uani 1 1 d .
H4 H 0.9563 0.6672 0.2108 0.032 Uiso 1 1 calc R
C5 C 0.9934(4) 0.4653(4) 0.16994(18) 0.0203(7) Uani 1 1 d .
H5 H 0.8943 0.4178 0.1558 0.024 Uiso 1 1 calc R
C6 C 1.0165(3) 0.3674(3) 0.34817(17) 0.0151(6) Uani 1 1 d .
C7 C 1.1357(4) 0.2870(4) 0.33226(18) 0.0186(7) Uani 1 1 d .
H7 H 1.1234 0.1923 0.3129 0.022 Uiso 1 1 calc R
C8 C 1.2751(4) 0.3735(4) 0.35046(18) 0.0232(8) Uani 1 1 d .
H8 H 1.3727 0.3465 0.3457 0.028 Uiso 1 1 calc R
C9 C 1.2446(4) 0.5066(4) 0.37676(19) 0.0248(8) Uani 1 1 d .
H9 H 1.3180 0.5847 0.3922 0.030 Uiso 1 1 calc R
C10 C 1.0859(4) 0.5042(4) 0.37622(18) 0.0208(7) Uani 1 1 d .
H10 H 1.0345 0.5797 0.3917 0.025 Uiso 1 1 calc R
C11 C 1.1533(4) 0.2644(3) 0.13561(18) 0.0188(7) Uani 1 1 d .
H11A H 1.0931 0.1934 0.1606 0.023 Uiso 1 1 calc R
H11B H 1.2618 0.2472 0.1488 0.023 Uiso 1 1 calc R
C12 C 0.8309(4) 0.2142(3) 0.43732(18) 0.0162(6) Uani 1 1 d .
C13 C 0.9680(4) 0.2096(4) 0.48518(19) 0.0210(7) Uani 1 1 d .
H13 H 1.0598 0.2497 0.4711 0.025 Uiso 1 1 calc R
C14 C 0.9723(4) 0.1467(4) 0.5537(2) 0.0243(8) Uani 1 1 d .
H14 H 1.0667 0.1436 0.5861 0.029 Uiso 1 1 calc R
C15 C 0.8390(4) 0.0887(4) 0.5743(2) 0.0266(8) Uani 1 1 d .
H15 H 0.8414 0.0466 0.6212 0.032 Uiso 1 1 calc R
C16 C 0.7029(4) 0.0920(4) 0.5270(2) 0.0323(9) Uani 1 1 d .
H16 H 0.6115 0.0522 0.5416 0.039 Uiso 1 1 calc R
C17 C 0.6973(4) 0.1528(4) 0.4581(2) 0.0272(8) Uani 1 1 d .
H17 H 0.6029 0.1526 0.4254 0.033 Uiso 1 1 calc R
C18 C 0.7318(3) 0.4641(3) 0.36340(18) 0.0169(7) Uani 1 1 d .
C19 C 0.7065(4) 0.5061(4) 0.43284(19) 0.0222(7) Uani 1 1 d .
H19 H 0.7305 0.4480 0.4742 0.027 Uiso 1 1 calc R
C20 C 0.6457(4) 0.6338(4) 0.4420(2) 0.0248(8) Uani 1 1 d .
H20 H 0.6277 0.6622 0.4897 0.030 Uiso 1 1 calc R
C21 C 0.6118(4) 0.7188(4) 0.3829(2) 0.0251(8) Uani 1 1 d .
H21 H 0.5712 0.8061 0.3897 0.030 Uiso 1 1 calc R
C22 C 0.6366(4) 0.6772(4) 0.3135(2) 0.0254(8) Uani 1 1 d .
H22 H 0.6134 0.7362 0.2726 0.031 Uiso 1 1 calc R
C23 C 0.6954(4) 0.5494(4) 0.30331(19) 0.0215(7) Uani 1 1 d .
H23 H 0.7107 0.5204 0.2553 0.026 Uiso 1 1 calc R
C24 C 1.1794(4) 0.3898(4) -0.0007(2) 0.0330(9) Uani 1 1 d .
H24A H 1.2901 0.3970 0.0147 0.049 Uiso 1 1 calc R
H24B H 1.1397 0.4748 0.0168 0.049 Uiso 1 1 calc R
H24C H 1.1544 0.3812 -0.0550 0.049 Uiso 1 1 calc R
O1S O 0.4719(3) -0.0831(3) 0.07187(15) 0.0321(6) Uani 1 1 d .
H1O H 0.4381 -0.0570 0.1142 0.038 Uiso 1 1 d R
C1S C 0.4774(5) -0.2257(4) 0.0948(2) 0.0443(11) Uani 1 1 d .
H1S1 H 0.3787 -0.2612 0.1073 0.066 Uiso 1 1 calc R
H1S2 H 0.5568 -0.2291 0.1386 0.066 Uiso 1 1 calc R
H1S3 H 0.5006 -0.2848 0.0544 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'
I I -0.4742 1.8119 '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 98.34(11) 2_755 2_655
O2 Na O1 92.24(11) 2_755 .
O1S Na O1 104.64(10) 2_655 .
O2 Na O1S 103.50(11) 2_755 .
O1S Na O1S 77.05(10) 2_655 .
O1 Na O1S 163.83(10) . .
O2 Na I3 172.50(9) 2_755 .
O1S Na I3 89.16(8) 2_655 .
O1 Na I3 86.06(7) . .
O1S Na I3 77.85(7) . .
O2 Na I2 92.20(8) 2_755 .
O1S Na I2 157.16(9) 2_655 .
O1 Na I2 95.08(7) . .
O1S Na I2 80.82(7) . .
I3 Na I2 80.69(3) . .
O2 Na Na 104.17(9) 2_755 2_655
O1S Na Na 41.10(7) 2_655 2_655
O1 Na Na 143.14(9) . 2_655
O1S Na Na 35.95(6) . 2_655
I3 Na Na 81.32(4) . 2_655
I2 Na Na 116.58(6) . 2_655
P Zn I2 107.24(2) . .
P Zn I1 112.53(2) . .
I2 Zn I1 111.869(15) . .
P Zn I3 114.68(2) . .
I2 Zn I3 108.915(16) . .
I1 Zn I3 101.605(14) . .
Zn I2 Na 83.16(3) . .
Zn I3 Na 84.53(3) . .
C9 Fe C2 114.03(14) . .
C9 Fe C1 148.43(14) . .
C2 Fe C1 41.13(12) . .
C9 Fe C7 68.55(14) . .
C2 Fe C7 126.28(14) . .
C1 Fe C7 107.94(13) . .
C9 Fe C8 40.49(14) . .
C2 Fe C8 104.41(14) . .
C1 Fe C8 116.11(14) . .
C7 Fe C8 40.62(13) . .
C9 Fe C4 127.40(15) . .
C2 Fe C4 68.53(14) . .
C1 Fe C4 68.96(14) . .
C7 Fe C4 155.20(14) . .
C8 Fe C4 163.63(15) . .
C9 Fe C6 68.84(13) . .
C2 Fe C6 166.45(13) . .
C1 Fe C6 130.21(13) . .
C7 Fe C6 41.09(13) . .
C8 Fe C6 68.68(13) . .
C4 Fe C6 121.18(14) . .
C9 Fe C3 104.78(15) . .
C2 Fe C3 40.64(14) . .
C1 Fe C3 69.07(14) . .
C7 Fe C3 162.99(14) . .
C8 Fe C3 124.41(15) . .
C4 Fe C3 40.85(15) . .
C6 Fe C3 152.86(14) . .
C9 Fe C10 40.68(13) . .
C2 Fe C10 148.72(13) . .
C1 Fe C10 169.67(13) . .
C7 Fe C10 68.88(14) . .
C8 Fe C10 68.36(14) . .
C4 Fe C10 109.53(14) . .
C6 Fe C10 41.10(12) . .
C3 Fe C10 116.95(14) . .
C9 Fe C5 167.17(15) . .
C2 Fe C5 68.74(13) . .
C1 Fe C5 41.10(13) . .
C7 Fe C5 120.81(14) . .
C8 Fe C5 152.30(14) . .
C4 Fe C5 40.64(14) . .
C6 Fe C5 111.62(13) . .
C3 Fe C5 68.68(15) . .
C10 Fe C5 131.29(13) . .
O2 S O1 117.01(16) . .
O2 S C24 108.05(19) . .
O1 S C24 108.88(17) . .
O2 S C11 107.75(16) . .
O1 S C11 109.01(16) . .
C24 S C11 105.55(17) . .
C6 P C18 103.02(14) . .
C6 P C12 102.78(14) . .
C18 P C12 104.46(15) . .
C6 P Zn 118.52(11) . .
C18 P Zn 112.83(11) . .
C12 P Zn 113.64(10) . .
S O1 Na 132.80(16) . .
S O2 Na 172.4(2) . 2_755
C2 C1 C5 107.1(3) . .
C2 C1 C11 125.6(3) . .
C5 C1 C11 127.3(3) . .
C2 C1 Fe 69.41(19) . .
C5 C1 Fe 69.71(19) . .
C11 C1 Fe 126.2(2) . .
C3 C2 C1 108.6(3) . .
C3 C2 Fe 69.9(2) . .
C1 C2 Fe 69.46(18) . .
C3 C2 H2 125.7 . .
C1 C2 H2 125.7 . .
Fe C2 H2 126.5 . .
C2 C3 C4 107.8(3) . .
C2 C3 Fe 69.42(19) . .
C4 C3 Fe 69.53(19) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
Fe C3 H3 126.5 . .
C5 C4 C3 108.3(3) . .
C5 C4 Fe 69.76(19) . .
C3 C4 Fe 69.6(2) . .
C5 C4 H4 125.9 . .
C3 C4 H4 125.9 . .
Fe C4 H4 126.3 . .
C4 C5 C1 108.2(3) . .
C4 C5 Fe 69.6(2) . .
C1 C5 Fe 69.19(18) . .
C4 C5 H5 125.9 . .
C1 C5 H5 125.9 . .
Fe C5 H5 126.9 . .
C7 C6 C10 107.3(3) . .
C7 C6 P 127.0(2) . .
C10 C6 P 124.9(2) . .
C7 C6 Fe 69.35(18) . .
C10 C6 Fe 69.47(18) . .
P C6 Fe 134.15(17) . .
C8 C7 C6 107.9(3) . .
C8 C7 Fe 69.73(19) . .
C6 C7 Fe 69.56(18) . .
C8 C7 H7 126.1 . .
C6 C7 H7 126.1 . .
Fe C7 H7 126.2 . .
C9 C8 C7 108.5(3) . .
C9 C8 Fe 69.52(19) . .
C7 C8 Fe 69.65(18) . .
C9 C8 H8 125.7 . .
C7 C8 H8 125.7 . .
Fe C8 H8 126.7 . .
C8 C9 C10 108.5(3) . .
C8 C9 Fe 69.99(19) . .
C10 C9 Fe 69.99(19) . .
C8 C9 H9 125.8 . .
C10 C9 H9 125.8 . .
Fe C9 H9 125.8 . .
C9 C10 C6 107.8(3) . .
C9 C10 Fe 69.3(2) . .
C6 C10 Fe 69.43(18) . .
C9 C10 H10 126.1 . .
C6 C10 H10 126.1 . .
Fe C10 H10 126.7 . .
C1 C11 S 113.6(2) . .
C1 C11 H11A 108.8 . .
S C11 H11A 108.8 . .
C1 C11 H11B 108.8 . .
S C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C13 C12 C17 119.2(3) . .
C13 C12 P 121.6(2) . .
C17 C12 P 119.3(3) . .
C12 C13 C14 120.6(3) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 119.8(3) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 120.8(3) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C16 C17 C12 119.7(3) . .
C16 C17 H17 120.2 . .
C12 C17 H17 120.2 . .
C19 C18 C23 119.6(3) . .
C19 C18 P 121.9(3) . .
C23 C18 P 118.5(3) . .
C18 C19 C20 119.8(3) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C21 C20 C19 120.6(3) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 119.8(3) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 120.3(3) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C18 119.9(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 113.8(2) . 2_655
C1S O1S Na 119.1(2) . .
Na O1S Na 102.95(10) 2_655 .
C1S O1S H1O 91.5 . .
Na O1S H1O 109.2 2_655 .
Na O1S H1O 120.4 . .
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 2.264(3) 2_755
Na O1S 2.399(3) 2_655
Na O1 2.485(3) .
Na O1S 2.686(3) .
Na I3 3.2440(14) .
Na I2 3.3618(15) .
Na Na 3.982(3) 2_655
Zn P 2.4452(9) .
Zn I2 2.5956(4) .
Zn I1 2.6031(4) .
Zn I3 2.6609(5) .
Fe C9 2.034(3) .
Fe C2 2.036(3) .
Fe C1 2.036(3) .
Fe C7 2.039(3) .
Fe C8 2.040(3) .
Fe C4 2.041(3) .
Fe C6 2.042(3) .
Fe C3 2.042(3) .
Fe C10 2.043(3) .
Fe C5 2.043(3) .
S O2 1.437(3) .
S O1 1.451(2) .
S C24 1.759(4) .
S C11 1.774(3) .
P C6 1.805(3) .
P C18 1.827(3) .
P C12 1.831(3) .
O2 Na 2.264(3) 2_755
C1 C2 1.430(4) .
C1 C5 1.432(5) .
C1 C11 1.487(4) .
C2 C3 1.416(5) .
C2 H2 0.9500 .
C3 C4 1.425(5) .
C3 H3 0.9500 .
C4 C5 1.418(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.432(4) .
C6 C10 1.434(4) .
C7 C8 1.416(5) .
C7 H7 0.9500 .
C8 C9 1.410(5) .
C8 H8 0.9500 .
C9 C10 1.417(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.387(4) .
C12 C17 1.395(5) .
C13 C14 1.392(5) .
C13 H13 0.9500 .
C14 C15 1.381(5) .
C14 H14 0.9500 .
C15 C16 1.375(5) .
C15 H15 0.9500 .
C16 C17 1.388(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.382(5) .
C18 C23 1.389(5) .
C19 C20 1.394(5) .
C19 H19 0.9500 .
C20 C21 1.370(5) .
C20 H20 0.9500 .
C21 C22 1.379(5) .
C21 H21 0.9500 .
C22 C23 1.388(5) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O1S C1S 1.429(5) .
O1S Na 2.399(3) 2_655
O1S H1O 0.9126 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
