#------------------------------------------------------------------------------
#$Date: 2025-01-08 08:36:24 +0200 (Wed, 08 Jan 2025) $
#$Revision: 297213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/23/7012339.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_7012339
loop_
_publ_author_name
'Pallavicini, Piersandro'
'Amendola, Valeria'
'Diaz Fernandez, Yuri'
'Ghisalberti, Marco'
'Linati, Laura'
'Mangano, Carlo'
'Manotti Lanfredi, Anna'
'Massera, Chiara'
_publ_section_title
;
 Bis-bidentate vs. bis-tridentate imino-heterocycle ligands in the
 formation of dinuclear helical complexes of Fe(II)
;
_journal_coden_ASTM              DTARAF
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              575
_journal_paper_doi               10.1039/b210137h
_journal_year                    2003
_chemical_formula_sum            'C34 H38 F6 Fe N6 O6 S2'
_chemical_formula_weight         860.67
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.825(5)
_cell_length_b                   18.356(5)
_cell_length_c                   19.223(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3820(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'omega/2teta scan and profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31878
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.780493
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   sad.abs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.770
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.240
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4182
_reflns_number_total             5491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210137h.txt
_cod_data_source_block           pv1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7012339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
Fe1 Fe 0.18371(5) 0.02183(2) 0.68269(3) 0.03635(14) Uani 1 1 d . . .
N1 N 0.1156(3) 0.04203(14) 0.77953(15) 0.0387(7) Uani 1 1 d . . .
N2 N 0.3230(3) 0.06764(13) 0.72278(14) 0.0365(6) Uani 1 1 d . . .
N3 N 0.2909(3) 0.02129(19) 0.59731(17) 0.0403(8) Uani 1 1 d . . .
H3NA H 0.250(3) 0.022(2) 0.5575(19) 0.047(11) Uiso 1 1 d . . .
H3NB H 0.329(3) -0.0153(19) 0.5905(16) 0.032(11) Uiso 1 1 d . . .
N4 N 0.0773(3) 0.09994(14) 0.63814(14) 0.0369(7) Uani 1 1 d . . .
N5 N 0.0694(3) -0.03851(15) 0.63487(14) 0.0391(7) Uani 1 1 d . . .
N6 N 0.2506(3) -0.07435(17) 0.71643(19) 0.0442(8) Uani 1 1 d . . .
H6NA H 0.270(3) -0.0741(17) 0.7627(19) 0.046(11) Uiso 1 1 d . . .
H6NB H 0.324(3) -0.0910(18) 0.6977(18) 0.051(11) Uiso 1 1 d . . .
C1 C -0.0016(3) 0.03514(17) 0.80738(19) 0.0400(9) Uani 1 1 d . . .
C2 C -0.1022(4) 0.0120(2) 0.7657(2) 0.0508(11) Uani 1 1 d . . .
H2 H -0.087(3) 0.0004(18) 0.719(2) 0.057(12) Uiso 1 1 d . . .
C3 C -0.2182(4) 0.0072(2) 0.7925(2) 0.0558(12) Uani 1 1 d . . .
H3 H -0.287(4) -0.0080(19) 0.7623(19) 0.066(13) Uiso 1 1 d . . .
C4 C -0.2424(5) 0.0252(3) 0.8617(2) 0.0656(12) Uani 1 1 d . . .
H4 H -0.323(4) 0.023(2) 0.880(2) 0.069(12) Uiso 1 1 d . . .
C5 C -0.1482(4) 0.0467(2) 0.9035(3) 0.0626(13) Uani 1 1 d . . .
H5 H -0.159(4) 0.0610(19) 0.9494(19) 0.059(12) Uiso 1 1 d . . .
C6 C -0.0260(4) 0.05303(18) 0.8782(2) 0.0437(10) Uani 1 1 d . . .
C7 C 0.0710(4) 0.0762(2) 0.9208(2) 0.0487(11) Uani 1 1 d . . .
H7 H 0.057(3) 0.088(2) 0.9676(19) 0.058(12) Uiso 1 1 d . . .
C8 C 0.1843(5) 0.08372(19) 0.89288(19) 0.0466(10) Uani 1 1 d . . .
H8 H 0.241(3) 0.1006(18) 0.9184(17) 0.037(11) Uiso 1 1 d . . .
C9 C 0.2045(3) 0.06775(16) 0.82250(19) 0.0399(9) Uani 1 1 d . . .
C10 C 0.3224(4) 0.07838(18) 0.7887(2) 0.0427(9) Uani 1 1 d . . .
H10 H 0.393(3) 0.0914(15) 0.8113(16) 0.027(8) Uiso 1 1 d . . .
C11 C 0.4325(3) 0.07549(19) 0.6779(2) 0.0409(9) Uani 1 1 d . . .
H11 H 0.468(2) 0.0288(14) 0.6851(13) 0.010(6) Uiso 1 1 d . . .
C12 C 0.5177(4) 0.1396(3) 0.6945(3) 0.0564(11) Uani 1 1 d . . .
H12A H 0.460(3) 0.1853(17) 0.6891(17) 0.039(9) Uiso 1 1 d . . .
H12B H 0.552(4) 0.135(2) 0.737(2) 0.060(13) Uiso 1 1 d . . .
C13 C 0.6195(4) 0.1433(3) 0.6406(2) 0.0629(13) Uani 1 1 d . . .
H13A H 0.665(4) 0.105(2) 0.648(2) 0.072(16) Uiso 1 1 d . . .
H13B H 0.675(4) 0.188(2) 0.6499(19) 0.073(12) Uiso 1 1 d . . .
C14 C 0.5694(5) 0.1463(3) 0.5667(2) 0.0590(12) Uani 1 1 d . . .
H14A H 0.519(4) 0.193(2) 0.564(2) 0.072(14) Uiso 1 1 d . . .
H14B H 0.632(3) 0.1461(19) 0.5332(18) 0.055(12) Uiso 1 1 d . . .
C15 C 0.4847(4) 0.0829(2) 0.5516(2) 0.0499(11) Uani 1 1 d . . .
H15A H 0.449(3) 0.0826(17) 0.5050(18) 0.042(11) Uiso 1 1 d . . .
H15B H 0.537(3) 0.0389(19) 0.5569(16) 0.041(10) Uiso 1 1 d . . .
C16 C 0.3826(3) 0.0807(2) 0.60455(19) 0.0393(9) Uani 1 1 d . . .
H16 H 0.331(3) 0.1208(17) 0.6027(14) 0.035(9) Uiso 1 1 d . . .
C17 C 0.0824(3) 0.1750(2) 0.64155(18) 0.0419(9) Uani 1 1 d . . .
C18 C 0.1737(4) 0.20936(19) 0.6817(2) 0.0474(9) Uani 1 1 d . . .
H18 H 0.236(3) 0.1783(16) 0.7078(15) 0.038(9) Uiso 1 1 d . . .
C19 C 0.1799(5) 0.2846(2) 0.6839(2) 0.0593(10) Uani 1 1 d . . .
H19 H 0.253(3) 0.3046(18) 0.7131(18) 0.055(12) Uiso 1 1 d . . .
C20 C 0.0954(5) 0.3268(3) 0.6476(3) 0.0663(13) Uani 1 1 d . . .
H20 H 0.099(3) 0.378(2) 0.6486(18) 0.064(13) Uiso 1 1 d . . .
C21 C 0.0040(5) 0.2956(2) 0.6101(2) 0.0600(12) Uani 1 1 d . . .
H21 H -0.062(3) 0.3204(15) 0.5851(15) 0.025(8) Uiso 1 1 d . . .
C22 C -0.0046(4) 0.2188(2) 0.6056(2) 0.0470(10) Uani 1 1 d . . .
C23 C -0.0965(4) 0.1849(3) 0.5648(2) 0.0552(12) Uani 1 1 d . . .
H23 H -0.151(4) 0.209(2) 0.5397(19) 0.059(13) Uiso 1 1 d . . .
C24 C -0.0994(4) 0.1108(3) 0.5609(2) 0.0508(11) Uani 1 1 d . . .
H24 H -0.167(4) 0.0856(18) 0.5363(16) 0.050(11) Uiso 1 1 d . . .
C25 C -0.0114(3) 0.0701(2) 0.59750(18) 0.0413(9) Uani 1 1 d . . .
C26 C -0.0111(4) -0.0093(2) 0.5948(2) 0.0451(10) Uani 1 1 d . . .
H26 H -0.060(3) -0.034(2) 0.5661(19) 0.055(12) Uiso 1 1 d . . .
C27 C 0.0957(4) -0.11730(19) 0.6367(2) 0.0432(10) Uani 1 1 d . . .
H27 H 0.158(3) -0.1270(14) 0.5987(13) 0.023(8) Uiso 1 1 d . . .
C28 C -0.0120(5) -0.1686(2) 0.6233(4) 0.0675(14) Uani 1 1 d . . .
H28A H -0.052(4) -0.161(2) 0.582(2) 0.057(14) Uiso 1 1 d . . .
H28B H -0.070(3) -0.1640(18) 0.6587(18) 0.046(13) Uiso 1 1 d . . .
C29 C 0.0324(6) -0.2474(3) 0.6304(4) 0.088(2) Uani 1 1 d . . .
H29A H -0.034(4) -0.280(2) 0.620(2) 0.084(15) Uiso 1 1 d . . .
H29B H 0.087(4) -0.254(2) 0.596(2) 0.050(14) Uiso 1 1 d . . .
C30 C 0.0980(5) -0.2624(3) 0.6975(3) 0.0773(15) Uani 1 1 d . . .
H30A H 0.129(3) -0.313(2) 0.701(2) 0.077(14) Uiso 1 1 d . . .
H30B H 0.043(7) -0.252(4) 0.753(4) 0.20(3) Uiso 1 1 d . . .
C31 C 0.2020(5) -0.2090(2) 0.7110(3) 0.0590(12) Uani 1 1 d . . .
H31A H 0.244(4) -0.217(2) 0.752(3) 0.092(19) Uiso 1 1 d . . .
H31B H 0.273(4) -0.218(2) 0.680(2) 0.074(14) Uiso 1 1 d . . .
C32 C 0.1552(4) -0.13126(18) 0.70600(19) 0.0435(10) Uani 1 1 d . . .
H32 H 0.097(3) -0.1261(17) 0.7394(17) 0.041(11) Uiso 1 1 d . . .
S1 S 0.33265(10) -0.10224(6) 0.92300(5) 0.0551(3) Uani 1 1 d . . .
S2 S 0.58570(12) -0.12490(6) 0.62165(6) 0.0678(4) Uani 1 1 d . . .
C33 C 0.4680(4) -0.1214(3) 0.8701(2) 0.0638(12) Uani 1 1 d . . .
C34 C 0.5918(7) -0.2222(4) 0.6153(4) 0.108(2) Uani 1 1 d . . .
O1 O 0.2388(2) -0.09176(14) 0.87087(13) 0.0593(7) Uani 1 1 d . . .
O2 O 0.3657(3) -0.03820(17) 0.96076(15) 0.0825(10) Uani 1 1 d . . .
O3 O 0.3177(3) -0.16568(18) 0.96587(15) 0.0940(10) Uani 1 1 d . . .
O4 O 0.4593(3) -0.11035(18) 0.6066(2) 0.1030(12) Uani 1 1 d . . .
O5 O 0.6194(5) -0.1118(2) 0.6903(2) 0.164(2) Uani 1 1 d . . .
O6 O 0.6683(4) -0.0989(2) 0.5710(2) 0.1304(16) Uani 1 1 d . . .
F1 F 0.5693(2) -0.13213(19) 0.90638(14) 0.1078(11) Uani 1 1 d . . .
F2 F 0.4887(2) -0.06518(16) 0.82747(16) 0.0972(9) Uani 1 1 d . . .
F3 F 0.4514(3) -0.17779(16) 0.82932(17) 0.1061(10) Uani 1 1 d . . .
F4 F 0.5182(4) -0.2555(2) 0.6552(4) 0.207(3) Uani 1 1 d . . .
F5 F 0.7042(3) -0.24545(18) 0.6310(3) 0.184(2) Uani 1 1 d . . .
F6 F 0.5665(7) -0.2435(3) 0.5542(3) 0.234(3) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
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
N2 Fe1 N5 167.64(12) . . ?
N2 Fe1 N3 82.80(13) . . ?
N5 Fe1 N3 88.73(12) . . ?
N2 Fe1 N6 88.39(12) . . ?
N5 Fe1 N6 83.04(13) . . ?
N3 Fe1 N6 92.93(16) . . ?
N2 Fe1 N4 108.10(12) . . ?
N5 Fe1 N4 80.66(12) . . ?
N3 Fe1 N4 89.23(14) . . ?
N6 Fe1 N4 163.51(12) . . ?
N2 Fe1 N1 80.52(12) . . ?
N5 Fe1 N1 108.23(12) . . ?
N3 Fe1 N1 163.03(12) . . ?
N6 Fe1 N1 89.74(13) . . ?
N4 Fe1 N1 92.95(11) . . ?
C9 N1 C1 116.6(3) . . ?
C9 N1 Fe1 111.3(2) . . ?
C1 N1 Fe1 132.0(2) . . ?
C10 N2 C11 124.6(3) . . ?
C10 N2 Fe1 117.9(3) . . ?
C11 N2 Fe1 116.5(2) . . ?
C16 N3 Fe1 107.8(2) . . ?
C25 N4 C17 117.4(3) . . ?
C25 N4 Fe1 111.1(2) . . ?
C17 N4 Fe1 131.5(3) . . ?
C26 N5 C27 123.8(3) . . ?
C26 N5 Fe1 119.3(3) . . ?
C27 N5 Fe1 115.8(2) . . ?
C32 N6 Fe1 108.9(2) . . ?
N1 C1 C2 120.9(3) . . ?
N1 C1 C6 121.3(3) . . ?
C2 C1 C6 117.8(3) . . ?
C3 C2 C1 120.9(4) . . ?
C2 C3 C4 121.3(5) . . ?
C5 C4 C3 119.5(5) . . ?
C4 C5 C6 121.5(4) . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 C1 119.3(4) . . ?
C5 C6 C1 118.9(4) . . ?
C8 C7 C6 118.8(4) . . ?
C7 C8 C9 120.4(4) . . ?
N1 C9 C8 123.5(4) . . ?
N1 C9 C10 113.6(3) . . ?
C8 C9 C10 122.9(4) . . ?
N2 C10 C9 115.3(4) . . ?
N2 C11 C16 105.3(3) . . ?
N2 C11 C12 116.0(3) . . ?
C16 C11 C12 111.2(3) . . ?
C13 C12 C11 109.3(4) . . ?
C12 C13 C14 112.4(4) . . ?
C15 C14 C13 111.6(4) . . ?
C16 C15 C14 109.7(4) . . ?
N3 C16 C15 116.7(3) . . ?
N3 C16 C11 106.3(3) . . ?
C15 C16 C11 111.7(3) . . ?
N4 C17 C18 120.2(3) . . ?
N4 C17 C22 121.1(4) . . ?
C18 C17 C22 118.7(4) . . ?
C19 C18 C17 119.9(4) . . ?
C18 C19 C20 120.7(5) . . ?
C21 C20 C19 121.0(5) . . ?
C20 C21 C22 120.1(4) . . ?
C23 C22 C17 119.2(4) . . ?
C23 C22 C21 121.3(4) . . ?
C17 C22 C21 119.5(4) . . ?
C24 C23 C22 119.2(4) . . ?
C23 C24 C25 119.3(4) . . ?
N4 C25 C24 123.8(4) . . ?
N4 C25 C26 115.0(3) . . ?
C24 C25 C26 121.1(4) . . ?
N5 C26 C25 113.5(4) . . ?
N5 C27 C32 105.7(3) . . ?
N5 C27 C28 117.1(3) . . ?
C32 C27 C28 111.9(4) . . ?
C27 C28 C29 109.2(4) . . ?
C30 C29 C28 113.6(5) . . ?
C29 C30 C31 112.3(5) . . ?
C32 C31 C30 110.5(4) . . ?
N6 C32 C27 107.4(3) . . ?
N6 C32 C31 115.0(3) . . ?
C27 C32 C31 111.1(3) . . ?
O2 S1 O3 113.9(2) . . ?
O2 S1 O1 114.89(17) . . ?
O3 S1 O1 115.3(2) . . ?
O2 S1 C33 104.0(2) . . ?
O3 S1 C33 104.8(2) . . ?
O1 S1 C33 101.83(19) . . ?
O5 S2 O6 115.6(3) . . ?
O5 S2 O4 114.4(3) . . ?
O6 S2 O4 114.1(2) . . ?
O5 S2 C34 103.2(3) . . ?
O6 S2 C34 105.5(3) . . ?
O4 S2 C34 102.0(3) . . ?
F3 C33 F1 108.2(4) . . ?
F3 C33 F2 105.4(4) . . ?
F1 C33 F2 107.5(4) . . ?
F3 C33 S1 112.2(3) . . ?
F1 C33 S1 113.9(3) . . ?
F2 C33 S1 109.2(3) . . ?
F4 C34 F6 106.1(7) . . ?
F4 C34 F5 106.6(6) . . ?
F6 C34 F5 108.1(6) . . ?
F4 C34 S2 114.6(5) . . ?
F6 C34 S2 111.3(6) . . ?
F5 C34 S2 109.8(5) . . ?
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
Fe1 N2 1.891(3) . ?
Fe1 N5 1.898(3) . ?
Fe1 N3 2.010(3) . ?
Fe1 N6 2.015(3) . ?
Fe1 N4 2.029(3) . ?
Fe1 N1 2.036(3) . ?
N1 C9 1.353(4) . ?
N1 C1 1.382(4) . ?
N2 C10 1.282(4) . ?
N2 C11 1.474(4) . ?
N3 C16 1.481(4) . ?
N4 C25 1.353(4) . ?
N4 C17 1.381(4) . ?
N5 C26 1.281(5) . ?
N5 C27 1.474(4) . ?
N6 C32 1.482(5) . ?
C1 C2 1.418(5) . ?
C1 C6 1.426(5) . ?
C2 C3 1.360(5) . ?
C3 C4 1.394(6) . ?
C4 C5 1.358(6) . ?
C5 C6 1.413(5) . ?
C6 C7 1.398(5) . ?
C7 C8 1.346(6) . ?
C8 C9 1.401(5) . ?
C9 C10 1.446(5) . ?
C11 C16 1.513(5) . ?
C11 C12 1.529(5) . ?
C12 C13 1.514(6) . ?
C13 C14 1.521(6) . ?
C14 C15 1.510(6) . ?
C15 C16 1.503(5) . ?
C17 C18 1.404(5) . ?
C17 C22 1.418(5) . ?
C18 C19 1.384(5) . ?
C19 C20 1.386(6) . ?
C20 C21 1.351(6) . ?
C21 C22 1.415(6) . ?
C22 C23 1.411(6) . ?
C23 C24 1.361(6) . ?
C24 C25 1.401(5) . ?
C25 C26 1.458(5) . ?
C27 C32 1.503(5) . ?
C27 C28 1.520(6) . ?
C28 C29 1.530(7) . ?
C29 C30 1.498(8) . ?
C30 C31 1.515(7) . ?
C31 C32 1.517(5) . ?
S1 O2 1.427(3) . ?
S1 O3 1.436(3) . ?
S1 O1 1.440(3) . ?
S1 C33 1.818(5) . ?
S2 O5 1.389(4) . ?
S2 O6 1.406(4) . ?
S2 O4 1.424(3) . ?
S2 C34 1.792(6) . ?
C33 F3 1.311(5) . ?
C33 F1 1.315(5) . ?
C33 F2 1.337(5) . ?
C34 F4 1.264(8) . ?
C34 F6 1.268(8) . ?
C34 F5 1.325(7) . ?
