#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180051 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/45/7034510.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_7034510
loop_
_publ_author_name
'Kosaka, Wataru'
'Itoh, Masahisa'
'Miyasaka, Hitoshi'
_publ_section_title
;
 The effect of chlorine and fluorine substitutions on tuning the
 ionization potential of benzoate-bridged paddlewheel diruthenium(ii, ii)
 complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8156
_journal_page_last               8168
_journal_paper_doi               10.1039/c5dt00505a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H28 Cl8 O10 Ru2'
_chemical_formula_sum            'C36 H28 Cl8 O10 Ru2'
_chemical_formula_weight         1106.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.035(2)
_cell_angle_beta                 94.7665(16)
_cell_angle_gamma                95.4834(8)
_cell_formula_units_Z            1
_cell_length_a                   7.9515(8)
_cell_length_b                   11.1817(12)
_cell_length_c                   11.4337(12)
_cell_measurement_reflns_used    3701
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      2.59
_cell_volume                     955.37(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_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      97
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0464P)²+1.7038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3198
_reflns_number_total             3305
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5dt00505a2.cif
_cod_data_source_block           Ru2-23Cl2
_cod_depositor_comments
'Adding full bibliography for 7034506--7034522.cif.'
_cod_original_cell_volume        955.37(18)
_cod_database_code               7034510
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
Ru1 Ru 0.40527(3) 0.49875(2) 1.068409(19) 0.00987(10) Uani 1.0 2 d .
Cl1 Cl 0.35589(10) 0.21553(9) 0.54024(7) 0.0276(2) Uani 1.0 2 d .
Cl2 Cl 0.03999(11) 0.08950(8) 0.35000(7) 0.0287(2) Uani 1.0 2 d .
Cl3 Cl 0.45809(11) 0.78848(8) 0.72889(7) 0.02576(19) Uani 1.0 2 d .
Cl4 Cl 0.39205(10) 1.06247(7) 0.75398(7) 0.02205(18) Uani 1.0 2 d .
O1 O 0.2304(3) 0.3827(2) 0.92597(19) 0.0147(5) Uani 1.0 2 d .
O2 O 0.4151(3) 0.38808(19) 0.78940(19) 0.0139(5) Uani 1.0 2 d .
O3 O 0.3126(3) 0.65665(19) 1.03898(19) 0.0139(5) Uani 1.0 2 d .
O4 O 0.5043(3) 0.65856(19) 0.90646(19) 0.0138(5) Uani 1.0 2 d .
O5 O 0.2203(3) 0.4844(2) 1.2099(2) 0.0164(5) Uani 1.0 2 d .
C1 C 0.2709(4) 0.3549(3) 0.8158(3) 0.0126(6) Uani 1.0 2 d .
C2 C 0.1324(4) 0.2819(3) 0.7152(3) 0.0133(6) Uani 1.0 2 d .
C3 C 0.1567(4) 0.2225(3) 0.5905(3) 0.0187(7) Uani 1.0 2 d .
C4 C 0.0152(5) 0.1630(3) 0.5042(3) 0.0208(7) Uani 1.0 2 d .
C5 C -0.1484(5) 0.1608(3) 0.5383(3) 0.0222(7) Uani 1.0 2 d .
C6 C -0.1718(4) 0.2167(3) 0.6609(4) 0.0224(7) Uani 1.0 2 d .
C7 C -0.0333(4) 0.2762(3) 0.7476(3) 0.0176(7) Uani 1.0 2 d .
C8 C 0.3838(4) 0.7035(3) 0.9648(3) 0.0135(6) Uani 1.0 2 d .
C9 C 0.3277(4) 0.8232(3) 0.9522(3) 0.0141(6) Uani 1.0 2 d .
C10 C 0.3680(4) 0.8730(3) 0.8565(3) 0.0168(6) Uani 1.0 2 d .
C11 C 0.3299(4) 0.9935(3) 0.8628(3) 0.0185(7) Uani 1.0 2 d .
C12 C 0.2475(4) 1.0639(3) 0.9576(3) 0.0202(7) Uani 1.0 2 d .
C13 C 0.2026(4) 1.0134(3) 1.0487(3) 0.0213(7) Uani 1.0 2 d .
C14 C 0.2430(4) 0.8954(3) 1.0458(3) 0.0195(7) Uani 1.0 2 d .
C15 C 0.0659(5) 0.3958(4) 1.1741(4) 0.0262(8) Uani 1.0 2 d .
C16 C -0.0073(5) 0.4033(4) 1.2938(4) 0.0330(9) Uani 1.0 2 d .
C17 C 0.1283(10) 0.4674(8) 1.3934(6) 0.0283(15) Uani 0.6000 2 d .
C18 C 0.2910(5) 0.4876(4) 1.3329(4) 0.0323(9) Uani 1.0 2 d .
C19 C 0.1773(12) 0.4114(12) 1.3810(10) 0.027(3) Uani 0.4000 2 d .
H5 H -0.2433 0.1212 0.4779 0.0266 Uiso 1.0 2 calc R
H6 H -0.2830 0.2142 0.6854 0.0268 Uiso 1.0 2 calc R
H7 H -0.0511 0.3142 0.8315 0.0212 Uiso 1.0 2 calc R
H12 H 0.2219 1.1459 0.9601 0.0243 Uiso 1.0 2 calc R
H13 H 0.1438 1.0602 1.1134 0.0255 Uiso 1.0 2 calc R
H14 H 0.2121 0.8624 1.1093 0.0234 Uiso 1.0 2 calc R
H15A H 0.0910 0.3089 1.1323 0.0314 Uiso 1.0 2 calc R
H15B H -0.0149 0.4200 1.1173 0.0314 Uiso 1.0 2 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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
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
Ru1 Ru1 O1 89.81(7) yes 2_667 .
Ru1 Ru1 O2 89.52(7) yes 2_667 2_667
Ru1 Ru1 O3 89.78(7) yes 2_667 .
Ru1 Ru1 O4 89.52(7) yes 2_667 2_667
Ru1 Ru1 O5 176.02(7) yes 2_667 .
O1 Ru1 O2 178.61(9) yes . 2_667
O1 Ru1 O3 89.43(9) yes . .
O1 Ru1 O4 89.62(9) yes . 2_667
O1 Ru1 O5 90.35(8) yes . .
O2 Ru1 O3 91.79(8) yes 2_667 .
O2 Ru1 O4 89.15(8) yes 2_667 2_667
O2 Ru1 O5 90.24(8) yes 2_667 .
O3 Ru1 O4 178.83(8) yes . 2_667
O3 Ru1 O5 94.19(9) yes . .
O4 Ru1 O5 86.51(9) yes 2_667 .
Ru1 O1 C1 118.15(18) yes . .
Ru1 O2 C1 118.37(18) yes 2_667 .
Ru1 O3 C8 117.36(19) yes . .
Ru1 O4 C8 119.4(3) yes 2_667 .
Ru1 O5 C15 121.38(19) yes . .
Ru1 O5 C18 118.5(2) yes . .
C15 O5 C18 107.8(3) yes . .
O1 C1 O2 124.0(3) yes . .
O1 C1 C2 115.7(3) yes . .
O2 C1 C2 120.3(3) yes . .
C1 C2 C3 124.8(3) yes . .
C1 C2 C7 116.8(3) yes . .
C3 C2 C7 118.3(3) yes . .
Cl1 C3 C2 122.8(3) yes . .
Cl1 C3 C4 118.1(3) yes . .
C2 C3 C4 119.1(3) yes . .
Cl2 C4 C3 120.4(3) yes . .
Cl2 C4 C5 118.1(3) yes . .
C3 C4 C5 121.5(3) yes . .
C4 C5 C6 119.4(3) yes . .
C5 C6 C7 119.9(3) yes . .
C2 C7 C6 121.8(3) yes . .
O3 C8 O4 124.0(3) yes . .
O3 C8 C9 117.3(3) yes . .
O4 C8 C9 118.6(3) yes . .
C8 C9 C10 124.0(3) yes . .
C8 C9 C14 117.8(3) yes . .
C10 C9 C14 118.0(3) yes . .
Cl3 C10 C9 122.8(3) yes . .
Cl3 C10 C11 117.9(3) yes . .
C9 C10 C11 119.3(3) yes . .
Cl4 C11 C10 120.6(3) yes . .
Cl4 C11 C12 117.9(3) yes . .
C10 C11 C12 121.5(4) yes . .
C11 C12 C13 119.2(4) yes . .
C12 C13 C14 120.1(3) yes . .
C9 C14 C13 121.8(4) yes . .
O5 C15 C16 105.3(3) yes . .
C15 C16 C17 106.4(5) yes . .
C15 C16 C19 97.4(5) yes . .
C17 C16 C19 26.4(5) yes . .
C16 C17 C18 107.3(5) yes . .
C16 C17 C19 94.0(9) yes . .
C18 C17 C19 67.6(11) yes . .
O5 C18 C17 101.9(4) yes . .
O5 C18 C19 110.3(5) yes . .
C17 C18 C19 28.9(6) yes . .
C16 C19 C17 59.6(9) yes . .
C16 C19 C18 101.2(8) yes . .
C17 C19 C18 83.5(13) yes . .
C4 C5 H5 120.284 no . .
C6 C5 H5 120.286 no . .
C5 C6 H6 120.037 no . .
C7 C6 H6 120.034 no . .
C2 C7 H7 119.122 no . .
C6 C7 H7 119.126 no . .
C11 C12 H12 120.387 no . .
C13 C12 H12 120.382 no . .
C12 C13 H13 119.957 no . .
C14 C13 H13 119.967 no . .
C9 C14 H14 119.094 no . .
C13 C14 H14 119.088 no . .
O5 C15 H15A 110.685 no . .
O5 C15 H15B 110.680 no . .
C16 C15 H15A 110.686 no . .
C16 C15 H15B 110.688 no . .
H15A C15 H15B 108.792 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
Ru1 Ru1 2.2645(4) yes 2_667
Ru1 O1 2.0591(18) yes .
Ru1 O2 2.0687(18) yes 2_667
Ru1 O3 2.085(3) yes .
Ru1 O4 2.053(3) yes 2_667
Ru1 O5 2.306(3) yes .
Cl1 C3 1.730(4) yes .
Cl2 C4 1.736(4) yes .
Cl3 C10 1.727(4) yes .
Cl4 C11 1.735(4) yes .
O1 C1 1.277(4) yes .
O2 C1 1.261(4) yes .
O3 C8 1.270(4) yes .
O4 C8 1.267(4) yes .
O5 C15 1.446(4) yes .
O5 C18 1.458(5) yes .
C1 C2 1.496(4) yes .
C2 C3 1.413(5) yes .
C2 C7 1.399(5) yes .
C3 C4 1.396(4) yes .
C4 C5 1.388(5) yes .
C5 C6 1.383(5) yes .
C6 C7 1.381(4) yes .
C8 C9 1.495(5) yes .
C9 C10 1.418(5) yes .
C9 C14 1.392(5) yes .
C10 C11 1.390(5) yes .
C11 C12 1.383(5) yes .
C12 C13 1.386(6) yes .
C13 C14 1.379(5) yes .
C15 C16 1.513(6) yes .
C16 C17 1.455(8) yes .
C16 C19 1.683(11) yes .
C17 C18 1.547(9) yes .
C17 C19 0.752(15) yes .
C18 C19 1.439(13) yes .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15A 0.990 no .
C15 H15B 0.990 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
Cl1 Cl2 3.0894(11) no .
Cl1 O2 2.874(2) no .
Cl1 C1 3.214(3) no .
Cl3 Cl4 3.0875(13) no .
Cl3 O4 2.859(3) no .
Cl3 C8 3.205(4) no .
O1 C7 2.699(4) no .
O1 C8 3.555(4) no .
O1 C8 3.546(4) no 2_667
O1 C15 3.191(5) no .
O2 C3 2.951(4) no .
O2 C8 3.521(4) no .
O2 C8 3.585(4) no 2_667
O2 C18 3.237(5) no 2_667
O3 C1 3.510(3) no .
O3 C14 2.757(5) no .
O4 C1 3.513(4) no .
O4 C1 3.564(4) no 2_667
O4 C10 2.914(5) no .
O4 C14 3.585(4) no .
O4 C18 3.360(5) no 2_667
C2 C5 2.808(4) no .
C3 C6 2.797(5) no .
C4 C7 2.755(5) no .
C9 C12 2.808(5) no .
C10 C13 2.787(5) no .
C11 C14 2.752(6) no .
Cl1 Cl3 3.5132(13) no 2_666
Cl1 Cl4 3.3987(14) no 1_545
Cl1 C19 3.572(14) no 1_554
Cl2 C5 3.563(4) no 2_556
Cl2 C11 3.510(3) no 2_566
Cl2 C19 3.559(13) no 1_554
Cl3 Cl1 3.5132(13) no 2_666
Cl3 C13 3.589(3) no 2_677
Cl4 Cl1 3.3987(14) no 1_565
Cl4 O2 3.521(3) no 1_565
Cl4 C1 3.377(3) no 1_565
Cl4 C2 3.460(4) no 1_565
Cl4 C3 3.512(4) no 1_565
Cl4 C14 3.443(4) no 2_677
O2 Cl4 3.521(3) no 1_545
O3 C7 3.396(4) no 2_567
O3 C15 3.591(4) no 2_567
O4 C12 3.358(4) no 2_677
O5 C6 3.285(4) no 2_567
O5 C7 3.113(4) no 2_567
C1 Cl4 3.377(3) no 1_545
C2 Cl4 3.460(4) no 1_545
C3 Cl4 3.512(4) no 1_545
C4 C4 3.600(5) no 2_556
C5 Cl2 3.563(4) no 2_556
C6 O5 3.285(4) no 2_567
C6 C18 3.507(6) no 2_567
C7 O3 3.396(4) no 2_567
C7 O5 3.113(4) no 2_567
C7 C15 3.536(5) no 2_567
C8 C12 3.582(4) no 2_677
C9 C11 3.373(4) no 2_677
C9 C12 3.445(4) no 2_677
C10 C12 3.456(5) no 2_677
C10 C13 3.486(5) no 2_677
C11 Cl2 3.510(3) no 2_566
C11 C9 3.373(4) no 2_677
C11 C14 3.460(5) no 2_677
C12 O4 3.358(4) no 2_677
C12 C8 3.582(4) no 2_677
C12 C9 3.445(4) no 2_677
C12 C10 3.456(5) no 2_677
C12 C13 3.589(5) no 2_577
C13 Cl3 3.589(3) no 2_677
C13 C10 3.486(5) no 2_677
C13 C12 3.589(5) no 2_577
C13 C13 3.274(5) no 2_577
C14 Cl4 3.443(4) no 2_677
C14 C11 3.460(5) no 2_677
C15 O3 3.591(4) no 2_567
C15 C7 3.536(5) no 2_567
C17 C17 3.263(11) no 2_568
C18 C6 3.507(6) no 2_567
C19 Cl1 3.572(14) no 1_556
C19 Cl2 3.559(13) no 1_556
Ru1 H15A 3.3965 no .
Ru1 H15B 3.5074 no .
Cl2 H5 2.7786 no .
Cl4 H12 2.7688 no .
O1 H7 2.3496 no .
O1 H15A 2.9905 no .
O1 H15B 3.0101 no .
O3 H14 2.4266 no .
O4 H15A 3.2858 no 2_667
C1 H7 2.5879 no .
C2 H6 3.2826 no .
C3 H5 3.2841 no .
C3 H7 3.2722 no .
C4 H6 3.2531 no .
C5 H7 3.2457 no .
C7 H5 3.2527 no .
C8 H14 2.6014 no .
C9 H13 3.2744 no .
C10 H12 3.2757 no .
C10 H14 3.2689 no .
C11 H13 3.2479 no .
C12 H14 3.2475 no .
C14 H12 3.2544 no .
C17 H15A 2.9355 no .
C17 H15B 3.1299 no .
C18 H15A 2.7802 no .
C18 H15B 3.1721 no .
C19 H15A 2.7160 no .
C19 H15B 3.2984 no .
H5 H6 2.3378 no .
H6 H7 2.3193 no .
H7 H15A 3.5507 no .
H7 H15B 3.0893 no .
H12 H13 2.3404 no .
H13 H14 2.3156 no .
Cl1 H5 3.5113 no 1_655
Cl1 H6 3.1987 no 1_655
Cl2 H13 2.8255 no 1_544
Cl2 H14 3.5862 no 1_544
Cl3 H5 3.2658 no 2_566
Cl3 H13 3.5033 no 2_677
Cl4 H5 2.8795 no 2_566
Cl4 H6 3.2390 no 1_665
Cl4 H14 3.3044 no 2_677
O1 H12 2.7901 no 1_545
O1 H15B 3.0500 no 2_567
O2 H6 3.3008 no 1_655
O3 H6 3.0732 no 2_567
O3 H7 2.6393 no 2_567
O3 H15B 2.7371 no 2_567
O4 H12 2.8847 no 2_677
O5 H6 3.1822 no 2_567
O5 H7 2.8706 no 2_567
C1 H12 3.2650 no 1_545
C1 H15B 3.3329 no 2_567
C2 H15B 3.5487 no 2_567
C6 H14 3.0518 no 2_567
C7 H14 2.9383 no 2_567
C7 H15B 3.2371 no 2_567
C8 H12 3.3240 no 2_677
C8 H15B 3.0594 no 2_567
C9 H12 3.5915 no 2_677
C9 H15A 3.4417 no 2_567
C9 H15B 3.3550 no 2_567
C12 H13 3.2129 no 2_577
C12 H15A 3.2739 no 1_565
C13 H13 3.0777 no 2_577
C13 H15A 3.3700 no 1_565
C14 H7 3.3912 no 2_567
C14 H13 3.5970 no 2_577
C14 H15A 3.3879 no 2_567
C15 H7 3.2753 no 2_567
C15 H12 3.5032 no 1_545
C18 H6 3.4117 no 2_567
H5 Cl1 3.5113 no 1_455
H5 Cl3 3.2658 no 2_566
H5 Cl4 2.8795 no 2_566
H6 Cl1 3.1987 no 1_455
H6 Cl4 3.2390 no 1_445
H6 O2 3.3008 no 1_455
H6 O3 3.0732 no 2_567
H6 O5 3.1822 no 2_567
H6 C18 3.4117 no 2_567
H6 H14 2.7706 no 2_567
H7 O3 2.6393 no 2_567
H7 O5 2.8706 no 2_567
H7 C14 3.3912 no 2_567
H7 C15 3.2753 no 2_567
H7 H12 3.5196 no 1_545
H7 H14 2.5468 no 2_567
H7 H15B 2.8326 no 2_567
H12 O1 2.7901 no 1_565
H12 O4 2.8847 no 2_677
H12 C1 3.2650 no 1_565
H12 C8 3.3240 no 2_677
H12 C9 3.5915 no 2_677
H12 C15 3.5032 no 1_565
H12 H7 3.5196 no 1_565
H12 H13 3.4042 no 2_577
H12 H14 3.4627 no 2_577
H12 H15A 2.6003 no 1_565
H13 Cl2 2.8255 no 1_566
H13 Cl3 3.5033 no 2_677
H13 C12 3.2129 no 2_577
H13 C13 3.0777 no 2_577
H13 C14 3.5970 no 2_577
H13 H12 3.4042 no 2_577
H13 H13 3.1671 no 2_577
H13 H15A 2.7959 no 1_565
H14 Cl2 3.5862 no 1_566
H14 Cl4 3.3044 no 2_677
H14 C6 3.0518 no 2_567
H14 C7 2.9383 no 2_567
H14 H6 2.7706 no 2_567
H14 H7 2.5468 no 2_567
H14 H12 3.4627 no 2_577
H14 H15A 3.4417 no 2_567
H14 H15B 3.5288 no 2_567
H15A C9 3.4417 no 2_567
H15A C12 3.2739 no 1_545
H15A C13 3.3700 no 1_545
H15A C14 3.3879 no 2_567
H15A H12 2.6003 no 1_545
H15A H13 2.7959 no 1_545
H15A H14 3.4417 no 2_567
H15B O1 3.0500 no 2_567
H15B O3 2.7371 no 2_567
H15B C1 3.3329 no 2_567
H15B C2 3.5487 no 2_567
H15B C7 3.2371 no 2_567
H15B C8 3.0594 no 2_567
H15B C9 3.3550 no 2_567
H15B H7 2.8326 no 2_567
H15B H14 3.5288 no 2_567
