#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:14:31 +0300 (Sun, 05 May 2024) $
#$Revision: 291655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715471.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_7715471
loop_
_publ_author_name
'Jeong, Ah Rim'
'Park, Si Ra'
'Shin, Jong Won'
'Kim, Jihyun'
'Tokunaga, Ryuya'
'Hayami, Shinya'
'Min, Kil Sik'
_publ_section_title
;
 Mononuclear Fe(III) complexes with
 2,4-dichloro-6-((quinoline-8-ylimino)methyl)phenolate: synthesis,
 structure, and magnetic behavior.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6809
_journal_page_last               6817
_journal_paper_doi               10.1039/d3dt04385a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H18 Cl4 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C32 H18 Cl5 Fe N4 O6'
_chemical_formula_weight         787.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.227(3)
_cell_length_b                   17.461(4)
_cell_length_c                   15.213(3)
_cell_measurement_reflns_used    101373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      0.36
_cell_volume                     3603.3(15)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000sm
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37245
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.618
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.172
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0797P)²+9.7345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8284
_reflns_number_total             9566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04385a2.cif
_cod_data_source_block           3a(100k)_sq
_cod_depositor_comments
'Adding full bibliography for 7715466--7715471.cif.'
_cod_original_cell_volume        3603.2(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715471
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40169(2) 0.54601(2) 0.22336(2) 0.01346(18) Uani 1 1 d . . . . .
Cl1A Cl -0.12242(9) 0.52994(13) 0.08991(17) 0.0632(7) Uani 0.681(2) 1 d . . P A
1
Cl1B Cl -0.1115(2) 0.4916(3) 0.1468(4) 0.0632(7) Uani 0.319(2) 1 d . . P A 1
Cl2 Cl 0.17783(5) 0.67375(4) 0.33837(5) 0.0274(2) Uani 1 1 d . . . . .
Cl3 Cl 0.23709(5) 0.93190(4) 0.16540(5) 0.0264(2) Uani 1 1 d . . . . .
Cl4 Cl 0.17212(5) 0.66504(4) -0.01956(5) 0.0274(2) Uani 1 1 d . . . . .
N1 N 0.50352(15) 0.51575(12) 0.16638(15) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.32972(16) 0.46222(12) 0.15010(16) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.47294(15) 0.48290(12) 0.33103(15) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.48014(15) 0.62711(12) 0.29632(15) 0.0156(4) Uani 1 1 d . . . . .
O1 O 0.30261(13) 0.56876(11) 0.27686(13) 0.0172(4) Uani 1 1 d . . . . .
O2 O 0.34275(13) 0.61168(10) 0.12453(12) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.47955(19) 0.45044(14) 0.11438(18) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.58748(19) 0.55063(15) 0.17166(19) 0.0189(5) Uani 1 1 d . . . . .
H2 H 0.603361 0.596471 0.206647 0.023 Uiso 1 1 calc R U . . .
C3 C 0.6543(2) 0.52258(17) 0.1275(2) 0.0230(6) Uani 1 1 d . . . . .
H3 H 0.714044 0.549158 0.133150 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6327(2) 0.45685(16) 0.0766(2) 0.0230(6) Uani 1 1 d . . . . .
H4 H 0.677619 0.437121 0.046990 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5427(2) 0.41849(15) 0.06826(19) 0.0199(5) Uani 1 1 d . . . . .
C6 C 0.5109(2) 0.35151(15) 0.0150(2) 0.0248(6) Uani 1 1 d . . . . .
H6 H 0.551970 0.328421 -0.016506 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4207(2) 0.31995(15) 0.0088(2) 0.0252(6) Uani 1 1 d . . . . .
H7 H 0.400625 0.274803 -0.026767 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3566(2) 0.35286(15) 0.0541(2) 0.0217(5) Uani 1 1 d . . . . .
H8 H 0.294398 0.330220 0.048619 0.026 Uiso 1 1 calc R U . . .
C9 C 0.38593(19) 0.41809(14) 0.10603(18) 0.0179(5) Uani 1 1 d . . . . .
C10 C 0.2359(2) 0.45112(17) 0.1321(3) 0.0306(7) Uani 1 1 d . . . . .
H10 H 0.207034 0.409173 0.093584 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1728(2) 0.4987(2) 0.1670(3) 0.0402(4) Uani 1 1 d . . . . .
C12 C 0.0702(2) 0.4889(2) 0.1247(3) 0.0402(4) Uani 1 1 d . . . . .
H12 H 0.046535 0.451073 0.078474 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0053(2) 0.5349(2) 0.1515(3) 0.0402(4) Uani 1 1 d . . . . .
C14 C 0.0377(2) 0.5907(2) 0.2191(3) 0.0402(4) Uani 1 1 d . . . . .
H14 H -0.008247 0.621637 0.237195 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1379(2) 0.6005(2) 0.2597(3) 0.0402(4) Uani 1 1 d . . . . .
C16 C 0.2096(2) 0.5556(2) 0.2356(3) 0.0402(4) Uani 1 1 d . . . . .
C17 C 0.54909(18) 0.52197(15) 0.39112(18) 0.0183(5) Uani 1 1 d . . . . .
C18 C 0.4584(2) 0.41014(15) 0.3485(2) 0.0212(5) Uani 1 1 d . . . . .
H18 H 0.405733 0.382854 0.306963 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5189(2) 0.37223(17) 0.4270(2) 0.0253(6) Uani 1 1 d . . . . .
H19 H 0.505816 0.320418 0.438415 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5964(2) 0.40992(18) 0.4868(2) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.637487 0.384411 0.539646 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6148(2) 0.48733(17) 0.4694(2) 0.0224(5) Uani 1 1 d . . . . .
C22 C 0.6947(2) 0.53164(19) 0.5235(2) 0.0269(6) Uani 1 1 d . . . . .
H22 H 0.739170 0.510176 0.577514 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7085(2) 0.60533(19) 0.4985(2) 0.0264(6) Uani 1 1 d . . . . .
H23 H 0.764558 0.633279 0.533555 0.032 Uiso 1 1 calc R U . . .
C24 C 0.64031(19) 0.64034(16) 0.42147(19) 0.0209(5) Uani 1 1 d . . . . .
H24 H 0.650402 0.691490 0.405038 0.025 Uiso 1 1 calc R U . . .
C25 C 0.55947(18) 0.59977(15) 0.37063(17) 0.0171(5) Uani 1 1 d . . . . .
C26 C 0.45835(18) 0.69924(14) 0.28569(18) 0.0169(5) Uani 1 1 d . . . . .
H26 H 0.499145 0.734567 0.327735 0.020 Uiso 1 1 calc R U . . .
C27 C 0.37567(18) 0.72881(14) 0.21363(17) 0.0160(5) Uani 1 1 d . . . . .
C28 C 0.34968(19) 0.80581(14) 0.22105(18) 0.0186(5) Uani 1 1 d . . . . .
H28 H 0.387349 0.836231 0.271080 0.022 Uiso 1 1 calc R U . . .
C29 C 0.26993(19) 0.83695(14) 0.15603(19) 0.0188(5) Uani 1 1 d . . . . .
C30 C 0.2143(2) 0.79375(15) 0.08139(19) 0.0203(5) Uani 1 1 d . . . . .
H30 H 0.158776 0.815545 0.037062 0.024 Uiso 1 1 calc R U . . .
C31 C 0.24108(19) 0.71902(15) 0.07290(18) 0.0180(5) Uani 1 1 d . . . . .
C32 C 0.32179(17) 0.68315(13) 0.13812(17) 0.0144(5) Uani 1 1 d . . . . .
Cl5 Cl 0.26460(7) 0.25421(5) 0.76521(7) 0.0416(3) Uani 1 1 d . . . . .
O3 O 0.3689(2) 0.26247(16) 0.7790(2) 0.0501(8) Uani 1 1 d . . . . .
O4A O 0.2190(4) 0.2350(3) 0.6632(5) 0.0774(10) Uani 0.681(2) 1 d . . P A 2
O5A O 0.2281(4) 0.3215(3) 0.7794(6) 0.0774(10) Uani 0.681(2) 1 d . . P A 2
O6A O 0.2328(4) 0.1789(3) 0.7600(6) 0.0774(10) Uani 0.681(2) 1 d . . P A 2
O4B O 0.2094(9) 0.3124(7) 0.7079(12) 0.0774(10) Uani 0.319(2) 1 d . . P A 3
O5B O 0.2403(9) 0.2684(7) 0.8611(11) 0.0774(10) Uani 0.319(2) 1 d . . P A 3
O6B O 0.2577(9) 0.1942(8) 0.8242(12) 0.0774(10) Uani 0.319(2) 1 d . . P A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0012 '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 0.0047 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0086 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1230 0.1262 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3241 0.6814 '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
O1 Fe1 O2 90.32(8) . . ?
O1 Fe1 N4 88.57(9) . . ?
O2 Fe1 N4 93.07(9) . . ?
O1 Fe1 N2 94.24(9) . . ?
O2 Fe1 N2 88.25(9) . . ?
N4 Fe1 N2 176.89(9) . . ?
O1 Fe1 N1 176.65(9) . . ?
O2 Fe1 N1 91.23(8) . . ?
N4 Fe1 N1 94.31(9) . . ?
N2 Fe1 N1 82.84(9) . . ?
O1 Fe1 N3 91.33(9) . . ?
O2 Fe1 N3 175.25(9) . . ?
N4 Fe1 N3 82.52(9) . . ?
N2 Fe1 N3 96.06(10) . . ?
N1 Fe1 N3 87.36(9) . . ?
Cl1B Cl1A C13 74.2(3) . . ?
Cl1A Cl1B C13 71.2(3) . . ?
C2 N1 C1 118.8(2) . . ?
C2 N1 Fe1 128.35(19) . . ?
C1 N1 Fe1 112.88(17) . . ?
C10 N2 C9 120.8(2) . . ?
C10 N2 Fe1 124.63(18) . . ?
C9 N2 Fe1 114.07(17) . . ?
C18 N3 C17 118.9(2) . . ?
C18 N3 Fe1 128.8(2) . . ?
C17 N3 Fe1 112.28(17) . . ?
C26 N4 C25 122.0(2) . . ?
C26 N4 Fe1 124.45(18) . . ?
C25 N4 Fe1 113.21(17) . . ?
C16 O1 Fe1 122.85(19) . . ?
C32 O2 Fe1 121.49(16) . . ?
N1 C1 C5 122.1(2) . . ?
N1 C1 C9 116.5(2) . . ?
C5 C1 C9 121.3(2) . . ?
N1 C2 C3 122.6(3) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C1 C5 C4 117.6(3) . . ?
C1 C5 C6 118.0(3) . . ?
C4 C5 C6 124.4(2) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.9(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 N2 127.2(2) . . ?
C8 C9 C1 119.7(2) . . ?
N2 C9 C1 113.0(2) . . ?
N2 C10 C11 123.7(3) . . ?
N2 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C16 121.2(3) . . ?
C12 C11 C10 115.8(3) . . ?
C16 C11 C10 122.9(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 Cl1A 119.1(3) . . ?
C14 C13 Cl1A 118.8(2) . . ?
C12 C13 Cl1B 115.8(3) . . ?
C14 C13 Cl1B 114.7(3) . . ?
Cl1A C13 Cl1B 34.64(18) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 122.8(3) . . ?
C14 C15 Cl2 118.7(2) . . ?
C16 C15 Cl2 118.4(2) . . ?
O1 C16 C15 118.9(3) . . ?
O1 C16 C11 124.9(3) . . ?
C15 C16 C11 116.2(3) . . ?
N3 C17 C21 122.7(2) . . ?
N3 C17 C25 116.5(2) . . ?
C21 C17 C25 120.8(3) . . ?
N3 C18 C19 121.8(3) . . ?
N3 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C17 C21 C22 117.9(3) . . ?
C17 C21 C20 117.0(3) . . ?
C22 C21 C20 125.0(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C17 119.8(2) . . ?
C24 C25 N4 127.3(2) . . ?
C17 C25 N4 112.9(2) . . ?
N4 C26 C27 123.6(2) . . ?
N4 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C28 C27 C32 120.7(2) . . ?
C28 C27 C26 117.1(2) . . ?
C32 C27 C26 122.2(2) . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 Cl3 120.2(2) . . ?
C30 C29 Cl3 118.8(2) . . ?
C31 C30 C29 119.0(2) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 122.8(2) . . ?
C30 C31 Cl4 119.2(2) . . ?
C32 C31 Cl4 117.99(19) . . ?
O2 C32 C31 119.0(2) . . ?
O2 C32 C27 124.6(2) . . ?
C31 C32 C27 116.4(2) . . ?
O5A Cl5 O6A 135.5(4) . . ?
O6B Cl5 O4B 143.1(7) . . ?
O5A Cl5 O3 108.9(3) . . ?
O6A Cl5 O3 114.0(3) . . ?
O6B Cl5 O3 104.4(5) . . ?
O4B Cl5 O3 111.9(5) . . ?
O5A Cl5 O4A 107.0(4) . . ?
O6A Cl5 O4A 72.7(4) . . ?
O3 Cl5 O4A 105.8(3) . . ?
O6B Cl5 O5B 57.4(7) . . ?
O4B Cl5 O5B 102.5(8) . . ?
O3 Cl5 O5B 110.2(5) . . ?
Cl5 O4A O6A 49.9(3) . . ?
Cl5 O6A O4A 57.5(3) . . ?
O6B O5B Cl5 53.9(8) . . ?
Cl5 O6B O5B 68.7(9) . . ?
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 O1 1.8706(18) . ?
Fe1 O2 1.8756(18) . ?
Fe1 N4 1.933(2) . ?
Fe1 N2 1.935(2) . ?
Fe1 N1 1.972(2) . ?
Fe1 N3 1.981(2) . ?
Cl1A Cl1B 1.068(6) . ?
Cl1A C13 1.778(4) . ?
Cl1B C13 1.808(5) . ?
Cl2 C15 1.727(3) . ?
Cl3 C29 1.740(3) . ?
Cl4 C31 1.731(3) . ?
N1 C2 1.322(3) . ?
N1 C1 1.371(3) . ?
N2 C10 1.294(4) . ?
N2 C9 1.416(3) . ?
N3 C18 1.327(3) . ?
N3 C17 1.370(3) . ?
N4 C26 1.295(3) . ?
N4 C25 1.418(3) . ?
O1 C16 1.303(4) . ?
O2 C32 1.314(3) . ?
C1 C5 1.411(3) . ?
C1 C9 1.417(4) . ?
C2 C3 1.406(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(4) . ?
C6 C7 1.373(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.419(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.437(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(4) . ?
C11 C16 1.421(4) . ?
C12 C13 1.374(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.419(4) . ?
C17 C21 1.409(4) . ?
C17 C25 1.411(4) . ?
C18 C19 1.409(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.415(4) . ?
C22 C23 1.372(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.440(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(3) . ?
C27 C32 1.418(3) . ?
C28 C29 1.373(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(4) . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.417(3) . ?
Cl5 O5A 1.328(6) . ?
Cl5 O6A 1.385(6) . ?
Cl5 O6B 1.402(16) . ?
Cl5 O4B 1.412(16) . ?
Cl5 O3 1.442(3) . ?
Cl5 O4A 1.528(7) . ?
Cl5 O5B 1.616(15) . ?
O4A O6A 1.730(11) . ?
O5B O6B 1.462(17) . ?
