#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/68/4326839.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_4326839
loop_
_publ_author_name
'Shinji Tanaka'
'Kazushi Mashima'
_publ_contact_author_address
;
Department of Chemistry
Graduate School of Engineering Science
Osaka University
;
_publ_contact_author_email       mashima@chem.es.osaka-u.ac.jp
_publ_contact_author_fax         +81-(0)6-6850-6249
_publ_contact_author_name        'Kazushi Mashima'
_publ_contact_author_phone       +81-(0)6-6850-6247
_publ_section_title
;
 Interaction of Ferrocene Moieties Across a Square Pt4 Unit: Synthesis,
 Characterization, and Electrochemical Properties of Carboxylate-Bridged
 Bimetallic Pt4Fen (n= 2, 3, and 4) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11384
_journal_page_last               11393
_journal_paper_doi               10.1021/ic201012m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C55.50 H52 Fe4 O16 Pt4'
_chemical_formula_sum            'C55.5 H52 Fe4 O16 Pt4'
_chemical_formula_weight         1978.76
_space_group_IT_number           89
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      89
_symmetry_space_group_name_Hall  'P 4 2'
_symmetry_space_group_name_H-M   'P 4 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.2503(9)
_cell_length_b                   16.2503(9)
_cell_length_c                   13.3184(7)
_cell_measurement_reflns_used    38879
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.06
_cell_volume                     3517.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39145
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.745
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       block
_exptl_crystal_F_000             1858.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.900
_refine_diff_density_min         -4.800
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1686 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.97(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     144
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0529P)²+160.6930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                3493
_reflns_number_total             4024
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic201012m_si_002_2.cif
_cod_data_source_block           complex6
_cod_original_cell_volume        3517.0(4)
_cod_original_formula_sum        'C55.50 H52 Fe4 O16 Pt4'
_cod_database_code               4326839
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X,+Z
3 -X,-Y,+Z
4 +Y,-X,+Z
5 -X,+Y,-Z
6 +Y,+X,-Z
7 +X,-Y,-Z
8 -Y,-X,-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
Pt1 Pt 0.10962(5) 0.5000 1.0000 0.0197(3) Uani 1.0 4 d .
Pt2 Pt 0.0000 0.5000 0.86772(6) 0.0177(3) Uani 1.0 4 d .
Fe1 Fe 0.2676(2) 0.3463(2) 0.6943(3) 0.0246(7) Uani 1.0 8 d .
O1 O 0.1965(7) 0.4869(8) 0.8803(8) 0.014(3) Uiso 1.0 8 d .
O2 O 0.0960(9) 0.4889(15) 0.7614(9) 0.030(5) Uani 1.0 8 d .
O3 O 0.1143(9) 0.3750(9) 1.0177(12) 0.029(4) Uiso 1.0 8 d .
O4 O -0.0146(9) 0.3768(10) 0.8623(11) 0.028(4) Uani 1.0 8 d .
C1 C 0.1709(13) 0.485(2) 0.7893(15) 0.036(8) Uani 1.0 8 d .
C2 C 0.2334(13) 0.4627(14) 0.7103(17) 0.024(5) Uani 1.0 8 d .
C3 C 0.2146(15) 0.4383(14) 0.6125(18) 0.028(5) Uiso 1.0 8 d .
C4 C 0.2885(15) 0.4160(14) 0.5631(18) 0.028(6) Uani 1.0 8 d .
C5 C 0.3540(12) 0.4242(13) 0.6323(17) 0.021(5) Uani 1.0 8 d .
C6 C 0.3206(13) 0.4579(13) 0.7209(16) 0.019(5) Uiso 1.0 8 d .
C7 C 0.234(3) 0.226(3) 0.661(2) 0.056(7) Uiso 1.0 8 d .
C8 C 0.3111(16) 0.2275(16) 0.696(2) 0.032(6) Uiso 1.0 8 d .
C9 C 0.3148(19) 0.2616(16) 0.794(3) 0.053(9) Uani 1.0 8 d .
C10 C 0.236(3) 0.287(2) 0.818(3) 0.057(9) Uiso 1.0 8 d .
C11 C 0.179(2) 0.265(2) 0.733(3) 0.051(8) Uiso 1.0 8 d .
C12 C -0.0696(15) 0.3435(16) 0.9160(18) 0.031(6) Uiso 1.0 8 d .
C13 C -0.0780(19) 0.2512(16) 0.903(3) 0.045(8) Uani 1.0 8 d .
C14 C -0.004(6) 0.378(3) 0.549(4) 0.051(12) Uiso 0.5000 8 d .
C15 C -0.010(7) 0.309(3) 0.593(6) 0.03(2) Uiso 0.2500 8 d .
C16 C -0.003(6) 0.238(3) 0.558(4) 0.049(12) Uiso 0.5000 8 d .
C17 C -0.006(10) 0.165(10) 0.600(11) 0.10(5) Uiso 0.2500 8 d .
H3 H 0.1582 0.4367 0.5824 0.0334 Uiso 1.0 8 calc R
H4 H 0.2929 0.3936 0.4933 0.0335 Uiso 1.0 8 calc R
H5 H 0.4132 0.4112 0.6196 0.0248 Uiso 1.0 8 calc R
H6 H 0.3525 0.4732 0.7823 0.0231 Uiso 1.0 8 calc R
H7 H 0.2171 0.2059 0.5930 0.0672 Uiso 1.0 8 calc R
H8 H 0.3602 0.2082 0.6577 0.0386 Uiso 1.0 8 calc R
H9 H 0.3651 0.2683 0.8368 0.0639 Uiso 1.0 8 calc R
H10 H 0.2185 0.3129 0.8825 0.0683 Uiso 1.0 8 calc R
H11 H 0.1177 0.2715 0.7290 0.0614 Uiso 1.0 8 calc R
H13A H -0.1348 0.2378 0.8843 0.0542 Uiso 1.0 8 calc R
H13B H -0.0639 0.2235 0.9658 0.0542 Uiso 1.0 8 calc R
H13C H -0.0406 0.2327 0.8496 0.0542 Uiso 1.0 8 calc R
H14 H -0.0050 0.4277 0.5858 0.0611 Uiso 0.5000 8 calc R
H15 H -0.0205 0.3119 0.6630 0.0345 Uiso 0.2500 8 calc R
H17A H -0.0588 0.1594 0.6354 0.1157 Uiso 0.2500 8 calc R
H17B H 0.0391 0.1601 0.6480 0.1157 Uiso 0.2500 8 calc R
H17C H -0.0015 0.1225 0.5487 0.1157 Uiso 0.2500 8 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Pt2 Pt1 Pt2 89.37(4) yes . 5_557
Pt2 Pt1 O1 86.9(3) yes . .
Pt2 Pt1 O1 173.2(4) yes . 7_567
Pt2 Pt1 O3 96.2(4) yes . .
Pt2 Pt1 O3 86.9(4) yes . 7_567
Pt2 Pt1 O1 173.2(4) yes 5_557 .
Pt2 Pt1 O1 86.9(3) yes 5_557 7_567
Pt2 Pt1 O3 86.9(4) yes 5_557 .
Pt2 Pt1 O3 96.2(4) yes 5_557 7_567
O1 Pt1 O1 97.5(5) yes . 7_567
O1 Pt1 O3 87.9(6) yes . .
O1 Pt1 O3 89.3(6) yes . 7_567
O1 Pt1 O3 89.3(6) yes 7_567 .
O1 Pt1 O3 87.9(6) yes 7_567 7_567
O3 Pt1 O3 175.7(6) yes . 7_567
Pt1 Pt2 Pt1 90.63(4) yes . 3_565
Pt1 Pt2 O2 86.9(4) yes . .
Pt1 Pt2 O2 174.5(6) yes . 3_565
Pt1 Pt2 O4 96.3(4) yes . .
Pt1 Pt2 O4 86.6(4) yes . 3_565
Pt1 Pt2 O2 174.5(6) yes 3_565 .
Pt1 Pt2 O2 86.9(4) yes 3_565 3_565
Pt1 Pt2 O4 86.6(4) yes 3_565 .
Pt1 Pt2 O4 96.3(4) yes 3_565 3_565
O2 Pt2 O2 95.9(5) yes . 3_565
O2 Pt2 O4 88.8(8) yes . .
O2 Pt2 O4 88.5(8) yes . 3_565
O2 Pt2 O4 88.5(8) yes 3_565 .
O2 Pt2 O4 88.8(8) yes 3_565 3_565
O4 Pt2 O4 175.9(6) yes . 3_565
C2 Fe1 C3 40.6(10) yes . .
C2 Fe1 C4 67.8(9) yes . .
C2 Fe1 C5 69.4(9) yes . .
C2 Fe1 C6 41.6(9) yes . .
C2 Fe1 C7 147.7(12) yes . .
C2 Fe1 C8 172.1(10) yes . .
C2 Fe1 C9 132.1(12) yes . .
C2 Fe1 C10 107.7(12) yes . .
C2 Fe1 C11 113.4(11) yes . .
C3 Fe1 C4 39.9(10) yes . .
C3 Fe1 C5 68.0(9) yes . .
C3 Fe1 C6 67.7(9) yes . .
C3 Fe1 C7 117.6(11) yes . .
C3 Fe1 C8 147.2(10) yes . .
C3 Fe1 C9 172.0(12) yes . .
C3 Fe1 C10 133.8(12) yes . .
C3 Fe1 C11 108.3(12) yes . .
C4 Fe1 C5 39.6(9) yes . .
C4 Fe1 C6 66.4(9) yes . .
C4 Fe1 C7 111.7(10) yes . .
C4 Fe1 C8 117.3(10) yes . .
C4 Fe1 C9 146.4(11) yes . .
C4 Fe1 C10 173.6(12) yes . .
C4 Fe1 C11 132.5(11) yes . .
C5 Fe1 C6 40.2(9) yes . .
C5 Fe1 C7 132.2(11) yes . .
C5 Fe1 C8 110.3(10) yes . .
C5 Fe1 C9 114.5(10) yes . .
C5 Fe1 C10 144.3(12) yes . .
C5 Fe1 C11 171.1(11) yes . .
C6 Fe1 C7 170.2(12) yes . .
C6 Fe1 C8 133.4(10) yes . .
C6 Fe1 C9 108.9(11) yes . .
C6 Fe1 C10 113.7(12) yes . .
C6 Fe1 C11 147.0(11) yes . .
C7 Fe1 C8 37.9(13) yes . .
C7 Fe1 C9 67.0(12) yes . .
C7 Fe1 C10 69.3(13) yes . .
C7 Fe1 C11 41.4(13) yes . .
C8 Fe1 C9 40.3(12) yes . .
C8 Fe1 C10 67.6(12) yes . .
C8 Fe1 C11 68.1(12) yes . .
C9 Fe1 C10 40.0(14) yes . .
C9 Fe1 C11 70.4(13) yes . .
C10 Fe1 C11 44.1(14) yes . .
Pt1 O1 C1 119.5(12) yes . .
Pt2 O2 C1 120.9(12) yes . .
Pt1 O3 C12 117.7(15) yes . 5_557
Pt2 O4 C12 119.2(15) yes . .
O1 C1 O2 125.9(18) yes . .
O1 C1 C2 116.5(18) yes . .
O2 C1 C2 116.8(18) yes . .
Fe1 C2 C1 119.7(18) yes . .
Fe1 C2 C3 71.9(14) yes . .
Fe1 C2 C6 71.3(13) yes . .
C1 C2 C3 124.9(19) yes . .
C1 C2 C6 128(2) yes . .
C3 C2 C6 107.1(19) yes . .
Fe1 C3 C2 67.5(13) yes . .
Fe1 C3 C4 72.7(14) yes . .
C2 C3 C4 109(2) yes . .
Fe1 C4 C3 67.4(13) yes . .
Fe1 C4 C5 68.4(13) yes . .
C3 C4 C5 108(2) yes . .
Fe1 C5 C4 72.0(13) yes . .
Fe1 C5 C6 69.0(12) yes . .
C4 C5 C6 107.1(18) yes . .
Fe1 C6 C2 67.1(12) yes . .
Fe1 C6 C5 70.8(12) yes . .
C2 C6 C5 108.7(19) yes . .
Fe1 C7 C8 70.2(19) yes . .
Fe1 C7 C11 67.4(19) yes . .
C8 C7 C11 110(3) yes . .
Fe1 C8 C7 72(2) yes . .
Fe1 C8 C9 70.1(16) yes . .
C7 C8 C9 112(3) yes . .
Fe1 C9 C8 69.6(18) yes . .
Fe1 C9 C10 66.8(19) yes . .
C8 C9 C10 107(3) yes . .
Fe1 C10 C9 73(2) yes . .
Fe1 C10 C11 69.5(18) yes . .
C9 C10 C11 109(3) yes . .
Fe1 C11 C7 71(2) yes . .
Fe1 C11 C10 66.4(18) yes . .
C7 C11 C10 103(3) yes . .
O3 C12 O4 129(3) yes 5_557 .
O3 C12 C13 116(3) yes 5_557 .
O4 C12 C13 115(3) yes . .
C14 C14 C15 118(6) yes 5_556 .
C14 C15 C16 129(8) yes . .
C15 C16 C16 112(6) yes . 5_556
C15 C16 C17 132(9) yes . .
C16 C16 C17 116(8) yes 5_556 .
Fe1 C3 H3 125.639 no . .
C2 C3 H3 125.647 no . .
C4 C3 H3 125.637 no . .
Fe1 C4 H4 125.859 no . .
C3 C4 H4 125.856 no . .
C5 C4 H4 125.862 no . .
Fe1 C5 H5 126.439 no . .
C4 C5 H5 126.443 no . .
C6 C5 H5 126.433 no . .
Fe1 C6 H6 125.603 no . .
C2 C6 H6 125.611 no . .
C5 C6 H6 125.610 no . .
Fe1 C7 H7 125.049 no . .
C8 C7 H7 125.049 no . .
C11 C7 H7 125.053 no . .
Fe1 C8 H8 124.190 no . .
C7 C8 H8 124.203 no . .
C9 C8 H8 124.182 no . .
Fe1 C9 H9 126.723 no . .
C8 C9 H9 126.726 no . .
C10 C9 H9 126.723 no . .
Fe1 C10 H10 125.348 no . .
C9 C10 H10 125.351 no . .
C11 C10 H10 125.343 no . .
Fe1 C11 H11 128.532 no . .
C7 C11 H11 128.526 no . .
C10 C11 H11 128.533 no . .
C12 C13 H13A 109.482 no . .
C12 C13 H13B 109.472 no . .
C12 C13 H13C 109.474 no . .
H13A C13 H13B 109.468 no . .
H13A C13 H13C 109.473 no . .
H13B C13 H13C 109.458 no . .
C14 C14 H14 121.025 no 5_556 .
C15 C14 H14 121.021 no . .
C14 C15 H15 115.272 no . .
C16 C15 H15 115.284 no . .
C16 C17 H17A 109.470 no . .
C16 C17 H17B 109.475 no . .
C16 C17 H17C 109.478 no . .
H17A C17 H17B 109.468 no . .
H17A C17 H17C 109.473 no . .
H17B C17 H17C 109.464 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pt1 Pt2 2.5054(9) yes .
Pt1 Pt2 2.5054(9) yes 5_557
Pt1 O1 2.141(11) yes .
Pt1 O1 2.141(11) yes 7_567
Pt1 O3 2.047(14) yes .
Pt1 O3 2.047(14) yes 7_567
Pt2 O2 2.115(14) yes .
Pt2 O2 2.115(14) yes 3_565
Pt2 O4 2.017(15) yes .
Pt2 O4 2.017(15) yes 3_565
Fe1 C2 1.98(3) yes .
Fe1 C3 2.04(3) yes .
Fe1 C4 2.11(3) yes .
Fe1 C5 2.06(2) yes .
Fe1 C6 2.04(3) yes .
Fe1 C7 2.08(4) yes .
Fe1 C8 2.06(3) yes .
Fe1 C9 2.06(4) yes .
Fe1 C10 1.98(4) yes .
Fe1 C11 2.03(4) yes .
O1 C1 1.28(3) yes .
O2 C1 1.27(3) yes .
O3 C12 1.25(3) yes 5_557
O4 C12 1.27(3) yes .
C1 C2 1.51(3) yes .
C2 C3 1.40(4) yes .
C2 C6 1.43(3) yes .
C3 C4 1.42(4) yes .
C4 C5 1.41(3) yes .
C5 C6 1.41(3) yes .
C7 C8 1.34(5) yes .
C7 C11 1.45(5) yes .
C8 C9 1.42(5) yes .
C9 C10 1.39(5) yes .
C10 C11 1.50(5) yes .
C12 C13 1.52(4) yes .
C14 C14 1.31(7) yes 5_556
C14 C15 1.26(7) yes .
C15 C16 1.26(7) yes .
C16 C16 1.54(7) yes 5_556
C16 C17 1.30(17) yes .
C3 H3 1.000 no .
C4 H4 1.000 no .
C5 H5 1.000 no .
C6 H6 1.000 no .
C7 H7 1.000 no .
C8 H8 1.000 no .
C9 H9 1.000 no .
C10 H10 1.000 no .
C11 H11 1.000 no .
C13 H13A 0.980 no .
C13 H13B 0.980 no .
C13 H13C 0.980 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C17 H17A 0.980 no .
C17 H17B 0.980 no .
C17 H17C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Pt1 O2 3.191(12) no 7_567
Pt1 O4 3.123(15) no 5_557
Pt1 O4 3.383(15) no 7_567
Pt1 C1 2.99(2) no 7_567
Pt1 C12 2.85(3) no 3_565
Pt2 C1 2.98(2) no 3_565
Pt2 C12 2.86(3) no 3_565
Fe1 O1 3.562(13) no .
O1 C6 2.97(3) no .
O1 C10 3.42(4) no .
O1 C12 3.48(3) no 3_565
O2 C3 2.88(3) no .
O2 C12 3.44(4) no 3_565
O3 O4 2.95(2) no .
O3 C1 3.55(3) no 7_567
O3 C12 3.32(3) no .
O4 C1 3.52(3) no 3_565
O4 C12 3.30(3) no 5_557
C1 C10 3.42(5) no .
C12 C12 3.18(4) no 5_557
C14 C16 2.69(7) no 5_556
C14 C17 3.52(17) no .
C15 C15 2.50(12) no 5_556
C15 C17 3.48(17) no 5_556
C17 C17 2.7(2) no 5_556
O1 C9 3.58(4) no 4_565
O3 C9 3.60(4) no 6_557
C1 C9 3.57(5) no 4_565
C3 C4 3.54(4) no 7_566
C4 C3 3.54(4) no 7_566
C4 C4 3.38(4) no 6_556
C4 C4 3.21(4) no 7_566
C4 C5 3.56(4) no 6_556
C5 C4 3.56(4) no 6_556
C9 O1 3.58(4) no 2_655
C9 O3 3.60(4) no 6_557
C9 C1 3.57(5) no 2_655
C9 C12 3.55(4) no 4_555
C9 C13 3.47(5) no 4_555
C10 C13 3.58(5) no 4_555
C12 C9 3.55(4) no 2_555
C13 C9 3.47(5) no 2_555
C13 C10 3.58(5) no 2_555
O1 H6 2.8599 no .
O1 H10 2.8500 no .
O2 H3 2.7251 no .
O2 H11 3.5772 no .
O3 H10 2.6700 no .
O3 H13A 2.6042 no 5_557
O3 H13B 2.6036 no 5_557
O3 H13C 3.1474 no 5_557
O4 H11 3.2726 no .
O4 H13A 2.9998 no .
O4 H13B 2.9570 no .
O4 H13C 2.3860 no .
C1 H3 2.8738 no .
C1 H6 2.9601 no .
C1 H10 3.1586 no .
C2 H4 3.2477 no .
C2 H5 3.2710 no .
C2 H10 3.3528 no .
C3 H5 3.2594 no .
C3 H6 3.2344 no .
C3 H11 3.4973 no .
C4 H6 3.2364 no .
C5 H3 3.2562 no .
C5 H8 3.5272 no .
C6 H3 3.2383 no .
C6 H4 3.2372 no .
C6 H9 3.5216 no .
C6 H10 3.5965 no .
C7 H9 3.2423 no .
C7 H10 3.2794 no .
C8 H5 3.5650 no .
C8 H10 3.2154 no .
C8 H11 3.2522 no .
C9 H6 3.4949 no .
C9 H7 3.2442 no .
C9 H11 3.3227 no .
C10 H7 3.2839 no .
C10 H8 3.2058 no .
C11 H3 3.4549 no .
C11 H8 3.2466 no .
C11 H9 3.3290 no .
C12 H13B 3.3138 no 5_557
C13 H13B 2.9290 no 5_557
C14 H15 3.0448 no 5_556
C15 H14 3.0727 no 5_556
C15 H15 3.4439 no 5_556
C15 H17A 2.6234 no .
C15 H17B 2.6514 no .
C15 H17C 3.0925 no .
C15 H17C 3.5761 no 5_556
C16 H14 3.1141 no .
C16 H15 3.1991 no 5_556
C16 H17A 3.0383 no 5_556
C16 H17B 3.0688 no 5_556
C16 H17C 2.3449 no 5_556
C17 H15 2.5346 no .
C17 H17A 3.3111 no 5_556
C17 H17B 3.3479 no 5_556
C17 H17C 2.1036 no 5_556
H3 H4 2.5862 no .
H3 H11 3.3850 no .
H4 H5 2.5947 no .
H4 H7 3.5481 no .
H5 H6 2.5849 no .
H5 H8 3.4469 no .
H6 H9 3.4138 no .
H7 H8 2.4802 no .
H7 H11 2.6504 no .
H8 H9 2.5791 no .
H9 H10 2.5622 no .
H10 H11 2.7058 no .
H10 H13B 3.5371 no 5_557
H11 H13C 3.0982 no .
H13B H13B 2.2665 no 5_557
H13B H13C 2.9919 no 5_557
H14 H14 2.2925 no 5_556
H14 H15 2.1585 no .
H15 H17A 2.5825 no .
H15 H17B 2.6576 no .
H15 H17C 3.4478 no .
H17A H17C 2.7075 no 5_556
H17B H17C 2.7588 no 5_556
H17C H17C 1.2973 no 5_556
Fe1 H4 3.3448 no 6_556
O1 H9 2.7351 no 4_565
O2 H8 3.3534 no 4_565
O2 H14 3.0242 no .
O2 H14 3.0803 no 3_565
O3 H9 3.1680 no 6_557
O4 H15 2.8581 no .
C1 H8 3.1228 no 4_565
C1 H9 2.9712 no 4_565
C2 H8 2.9895 no 4_565
C2 H9 3.3159 no 4_565
C3 H3 3.4209 no 7_566
C3 H4 3.3276 no 7_566
C3 H8 3.3304 no 4_565
C3 H14 3.5897 no .
C4 H4 2.7348 no 6_556
C4 H4 3.1847 no 7_566
C4 H5 3.4996 no 4_565
C4 H5 3.1464 no 6_556
C4 H8 3.3414 no 6_556
C5 H4 2.7866 no 6_556
C5 H4 3.5427 no 7_566
C5 H5 2.8059 no 4_565
C5 H5 3.4868 no 6_556
C6 H5 2.8934 no 4_565
C6 H8 3.5748 no 4_565
C6 H9 3.3742 no 4_565
C7 H4 3.4865 no 6_556
C7 H7 3.4158 no 6_556
C7 H13A 3.3249 no 4_555
C7 H15 3.5756 no 4_555
C7 H17A 2.9946 no 4_555
C7 H17B 3.3433 no .
C8 H4 3.0505 no 6_556
C8 H13A 3.1557 no 4_555
C8 H15 3.3933 no 4_555
C9 H13A 2.6933 no 4_555
C10 H13A 2.6213 no 4_555
C11 H13A 3.0741 no 4_555
C11 H15 3.4558 no .
C11 H17B 3.0529 no .
C12 H9 3.4140 no 2_555
C12 H15 3.5013 no .
C13 H15 3.4704 no .
C14 H3 2.8382 no .
C14 H3 3.2063 no 5_556
C14 H11 3.5526 no .
C14 H14 3.2038 no 3_565
C15 H3 3.4296 no .
C15 H7 3.5215 no 2_555
C15 H8 3.4416 no 2_555
C15 H11 2.8178 no .
C16 H7 3.3438 no 2_555
C16 H11 3.0622 no .
C17 H7 3.3515 no 2_555
C17 H11 3.1587 no .
C17 H13C 3.5427 no .
C17 H17A 3.2356 no 4_555
C17 H17B 3.2972 no 2_555
C17 H17C 3.3753 no 2_555
C17 H17C 3.4561 no 4_555
H3 C3 3.4209 no 7_566
H3 C14 2.8382 no .
H3 C14 3.2063 no 5_556
H3 C15 3.4296 no .
H3 H3 3.0073 no 7_566
H3 H8 3.5429 no 4_565
H3 H8 3.5249 no 6_556
H3 H14 2.6570 no .
H3 H14 3.3252 no 3_565
H3 H14 3.3530 no 5_556
H4 Fe1 3.3448 no 6_556
H4 C3 3.3276 no 7_566
H4 C4 2.7348 no 6_556
H4 C4 3.1847 no 7_566
H4 C5 2.7866 no 6_556
H4 C5 3.5427 no 7_566
H4 C7 3.4865 no 6_556
H4 C8 3.0505 no 6_556
H4 H4 2.3203 no 6_556
H4 H4 3.4623 no 7_566
H4 H5 2.4618 no 6_556
H4 H7 3.3984 no 6_556
H4 H8 2.4967 no 6_556
H5 C4 3.4996 no 2_655
H5 C4 3.1464 no 6_556
H5 C5 2.8059 no 2_655
H5 C5 3.4868 no 6_556
H5 C6 2.8934 no 2_655
H5 H4 2.4618 no 6_556
H5 H5 2.8526 no 2_655
H5 H5 2.8526 no 4_565
H5 H5 3.1869 no 6_556
H5 H6 3.0025 no 2_655
H6 H5 3.0025 no 4_565
H6 H6 3.4447 no 2_655
H6 H6 3.4447 no 4_565
H6 H9 3.0517 no 4_565
H7 C7 3.4158 no 6_556
H7 C15 3.5215 no 4_555
H7 C16 3.3438 no 4_555
H7 C17 3.3515 no 4_555
H7 H4 3.3984 no 6_556
H7 H7 2.4910 no 6_556
H7 H15 3.5092 no 4_555
H7 H17A 2.6286 no 4_555
H7 H17B 3.0754 no .
H8 O2 3.3534 no 2_655
H8 C1 3.1228 no 2_655
H8 C2 2.9895 no 2_655
H8 C3 3.3304 no 2_655
H8 C4 3.3414 no 6_556
H8 C6 3.5748 no 2_655
H8 C15 3.4416 no 4_555
H8 H3 3.5429 no 2_655
H8 H3 3.5249 no 6_556
H8 H4 2.4967 no 6_556
H8 H15 3.1509 no 4_555
H9 O1 2.7351 no 2_655
H9 O3 3.1680 no 6_557
H9 C1 2.9712 no 2_655
H9 C2 3.3159 no 2_655
H9 C6 3.3742 no 2_655
H9 C12 3.4140 no 4_555
H9 H6 3.0517 no 2_655
H9 H13A 3.0628 no 4_555
H10 H13A 2.9120 no 4_555
H11 C14 3.5526 no .
H11 C15 2.8178 no .
H11 C16 3.0622 no .
H11 C17 3.1587 no .
H11 H15 2.4999 no .
H11 H17B 2.4628 no .
H13A C7 3.3249 no 2_555
H13A C8 3.1557 no 2_555
H13A C9 2.6933 no 2_555
H13A C10 2.6213 no 2_555
H13A C11 3.0741 no 2_555
H13A H9 3.0628 no 2_555
H13A H10 2.9120 no 2_555
H13C C17 3.5427 no .
H13C H15 2.8182 no .
H13C H17A 3.1050 no .
H13C H17B 3.2052 no .
H14 O2 3.0242 no .
H14 O2 3.0803 no 3_565
H14 C3 3.5897 no .
H14 C14 3.2038 no 3_565
H14 H3 2.6570 no .
H14 H3 3.3252 no 3_565
H14 H3 3.3530 no 5_556
H14 H14 2.3547 no 3_565
H14 H14 3.2784 no 7_566
H15 O4 2.8581 no .
H15 C7 3.5756 no 2_555
H15 C8 3.3933 no 2_555
H15 C11 3.4558 no .
H15 C12 3.5013 no .
H15 C13 3.4704 no .
H15 H7 3.5092 no 2_555
H15 H8 3.1509 no 2_555
H15 H11 2.4999 no .
H15 H13C 2.8182 no .
H17A C7 2.9946 no 2_555
H17A C17 3.2356 no 2_555
H17A H7 2.6286 no 2_555
H17A H13C 3.1050 no .
H17A H17B 2.5607 no 2_555
H17A H17C 3.0396 no 2_555
H17B C7 3.3433 no .
H17B C11 3.0529 no .
H17B C17 3.2972 no 4_555
H17B H7 3.0754 no .
H17B H11 2.4628 no .
H17B H13C 3.2052 no .
H17B H17A 2.5607 no 4_555
H17B H17C 3.1989 no 4_555
H17C C17 3.4561 no 2_555
H17C C17 3.3753 no 4_555
H17C H17A 3.0396 no 4_555
H17C H17B 3.1989 no 2_555
H17C H17C 2.8157 no 2_555
H17C H17C 2.8157 no 4_555
H17C H17C 3.1309 no 6_556
H17C H17C 3.0683 no 8_556
