#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180051 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/45/7034521.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_7034521
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 H32 Cl4 O10 Ru2'
_chemical_formula_sum            'C36 H32 Cl4 O10 Ru2'
_chemical_formula_weight         968.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.0000
_cell_angle_beta                 102.7973(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.9314(9)
_cell_length_b                   19.650(2)
_cell_length_c                   11.0250(12)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.34
_cell_volume                     1886.8(3)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0817
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12253
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968.00
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0261P)²+3.8130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                3158
_reflns_number_total             3249
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5dt00505a2.cif
_cod_data_source_block           Ru2(m-ClPhCO2)4(THF)2
_cod_depositor_comments
'Adding full bibliography for 7034506--7034522.cif.'
_cod_original_cell_volume        1886.9(4)
_cod_database_code               7034521
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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 0.89811(2) 0.466331(10) 0.959320(18) 0.00688(10) Uani 1.0 4 d .
Cl1 Cl 1.07454(10) 0.36418(4) 0.37198(7) 0.0279(2) Uani 1.0 4 d .
Cl2 Cl 1.68016(9) 0.28678(4) 1.32094(8) 0.0307(2) Uani 1.0 4 d .
O1 O 0.9774(3) 0.45677(9) 0.79779(18) 0.0116(4) Uani 1.0 4 d .
O2 O 0.8218(3) 0.47569(9) 1.12226(19) 0.0123(4) Uani 1.0 4 d .
O3 O 1.0234(2) 0.38131(9) 1.02914(18) 0.0113(4) Uani 1.0 4 d .
O4 O 0.7750(2) 0.55225(10) 0.88851(18) 0.0118(4) Uani 1.0 4 d .
O5 O 0.6865(3) 0.39674(10) 0.88749(18) 0.0139(4) Uani 1.0 4 d .
C1 C 1.0988(3) 0.48837(13) 0.7905(3) 0.0113(6) Uani 1.0 4 d .
C2 C 1.1537(3) 0.48282(14) 0.6727(3) 0.0120(6) Uani 1.0 4 d .
C3 C 1.0957(4) 0.43188(14) 0.5873(3) 0.0143(6) Uani 1.0 4 d .
C4 C 1.1487(4) 0.42752(15) 0.4786(3) 0.0167(6) Uani 1.0 4 d .
C5 C 1.2550(4) 0.47284(15) 0.4510(3) 0.0190(7) Uani 1.0 4 d .
C6 C 1.3111(4) 0.52376(16) 0.5363(3) 0.0197(7) Uani 1.0 4 d .
C7 C 1.2623(4) 0.52839(14) 0.6470(3) 0.0162(7) Uani 1.0 4 d .
C8 C 1.1614(4) 0.39011(14) 1.0910(3) 0.0111(6) Uani 1.0 4 d .
C9 C 1.2507(4) 0.32847(14) 1.1404(3) 0.0114(6) Uani 1.0 4 d .
C10 C 1.4044(4) 0.33583(14) 1.2022(3) 0.0146(6) Uani 1.0 4 d .
C11 C 1.4863(4) 0.27842(15) 1.2492(3) 0.0183(7) Uani 1.0 4 d .
C12 C 1.4198(4) 0.21427(15) 1.2397(3) 0.0200(7) Uani 1.0 4 d .
C13 C 1.2676(4) 0.20759(15) 1.1771(3) 0.0210(7) Uani 1.0 4 d .
C14 C 1.1833(4) 0.26457(14) 1.1273(3) 0.0162(6) Uani 1.0 4 d .
C15 C 0.6723(4) 0.33683(14) 0.9613(3) 0.0174(6) Uani 1.0 4 d .
C16 C 0.5110(4) 0.31137(15) 0.9090(3) 0.0177(6) Uani 1.0 4 d .
C17 C 0.4226(4) 0.37729(17) 0.8725(4) 0.0296(8) Uani 1.0 4 d .
C18 C 0.5360(4) 0.42428(18) 0.8380(5) 0.0383(10) Uani 1.0 4 d .
H3 H 1.0211 0.4007 0.6033 0.0171 Uiso 1.0 4 calc R
H5 H 1.2888 0.4692 0.3754 0.0228 Uiso 1.0 4 calc R
H6 H 1.3833 0.5556 0.5187 0.0236 Uiso 1.0 4 calc R
H7 H 1.3031 0.5628 0.7056 0.0195 Uiso 1.0 4 calc R
H10 H 1.4515 0.3794 1.2117 0.0175 Uiso 1.0 4 calc R
H12 H 1.4773 0.1757 1.2755 0.0240 Uiso 1.0 4 calc R
H13 H 1.2208 0.1639 1.1682 0.0252 Uiso 1.0 4 calc R
H14 H 1.0793 0.2596 1.0842 0.0194 Uiso 1.0 4 calc R
H15A H 0.6862 0.3487 1.0503 0.0208 Uiso 1.0 4 calc R
H15B H 0.7492 0.3020 0.9523 0.0208 Uiso 1.0 4 calc R
H16A H 0.4704 0.2861 0.9724 0.0213 Uiso 1.0 4 calc R
H16B H 0.5072 0.2817 0.8357 0.0213 Uiso 1.0 4 calc R
H17A H 0.3349 0.3698 0.8013 0.0356 Uiso 1.0 4 calc R
H17B H 0.3835 0.3957 0.9432 0.0356 Uiso 1.0 4 calc R
H18A H 0.5179 0.4283 0.7464 0.0460 Uiso 1.0 4 calc R
H18B H 0.5268 0.4701 0.8732 0.0460 Uiso 1.0 4 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 89.76(5) yes 3_767 .
Ru1 Ru1 O2 89.69(5) yes 3_767 .
Ru1 Ru1 O3 90.19(5) yes 3_767 .
Ru1 Ru1 O4 89.21(6) yes 3_767 .
Ru1 Ru1 O5 176.66(6) yes 3_767 .
O1 Ru1 O2 179.23(7) yes . .
O1 Ru1 O3 89.24(8) yes . .
O1 Ru1 O4 90.23(8) yes . .
O1 Ru1 O5 93.49(8) yes . .
O2 Ru1 O3 90.22(8) yes . .
O2 Ru1 O4 90.30(8) yes . .
O2 Ru1 O5 87.05(8) yes . .
O3 Ru1 O4 179.20(8) yes . .
O3 Ru1 O5 89.07(7) yes . .
O4 Ru1 O5 91.56(7) yes . .
Ru1 O1 C1 118.12(17) yes . .
Ru1 O2 C1 118.02(19) yes . 3_767
Ru1 O3 C8 117.89(17) yes . .
Ru1 O4 C8 118.83(16) yes . 3_767
Ru1 O5 C15 116.82(15) yes . .
Ru1 O5 C18 121.88(18) yes . .
C15 O5 C18 109.1(3) yes . .
O1 C1 O2 124.4(3) yes . 3_767
O1 C1 C2 118.0(3) yes . .
O2 C1 C2 117.6(3) yes 3_767 .
C1 C2 C3 119.8(3) yes . .
C1 C2 C7 120.6(3) yes . .
C3 C2 C7 119.6(3) yes . .
C2 C3 C4 118.8(3) yes . .
Cl1 C4 C3 118.5(3) yes . .
Cl1 C4 C5 119.3(3) yes . .
C3 C4 C5 122.2(3) yes . .
C4 C5 C6 118.5(4) yes . .
C5 C6 C7 120.5(3) yes . .
C2 C7 C6 120.4(3) yes . .
O3 C8 O4 123.9(3) yes . 3_767
O3 C8 C9 117.4(3) yes . .
O4 C8 C9 118.7(3) yes 3_767 .
C8 C9 C10 118.9(3) yes . .
C8 C9 C14 121.0(3) yes . .
C10 C9 C14 120.1(3) yes . .
C9 C10 C11 118.7(3) yes . .
Cl2 C11 C10 118.9(3) yes . .
Cl2 C11 C12 119.0(3) yes . .
C10 C11 C12 122.1(3) yes . .
C11 C12 C13 118.6(3) yes . .
C12 C13 C14 120.3(3) yes . .
C9 C14 C13 120.2(3) yes . .
O5 C15 C16 104.4(3) yes . .
C15 C16 C17 102.3(3) yes . .
C16 C17 C18 104.7(3) yes . .
O5 C18 C17 107.6(3) yes . .
C2 C3 H3 120.585 no . .
C4 C3 H3 120.590 no . .
C4 C5 H5 120.762 no . .
C6 C5 H5 120.758 no . .
C5 C6 H6 119.766 no . .
C7 C6 H6 119.773 no . .
C2 C7 H7 119.823 no . .
C6 C7 H7 119.823 no . .
C9 C10 H10 120.673 no . .
C11 C10 H10 120.677 no . .
C11 C12 H12 120.691 no . .
C13 C12 H12 120.693 no . .
C12 C13 H13 119.846 no . .
C14 C13 H13 119.841 no . .
C9 C14 H14 119.897 no . .
C13 C14 H14 119.915 no . .
O5 C15 H15A 110.872 no . .
O5 C15 H15B 110.869 no . .
C16 C15 H15A 110.872 no . .
C16 C15 H15B 110.884 no . .
H15A C15 H15B 108.922 no . .
C15 C16 H16A 111.306 no . .
C15 C16 H16B 111.303 no . .
C17 C16 H16A 111.309 no . .
C17 C16 H16B 111.305 no . .
H16A C16 H16B 109.198 no . .
C16 C17 H17A 110.812 no . .
C16 C17 H17B 110.814 no . .
C18 C17 H17A 110.810 no . .
C18 C17 H17B 110.809 no . .
H17A C17 H17B 108.868 no . .
O5 C18 H18A 110.186 no . .
O5 C18 H18B 110.191 no . .
C17 C18 H18A 110.181 no . .
C17 C18 H18B 110.178 no . .
H18A C18 H18B 108.492 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 2.2682(3) yes 3_767
Ru1 O1 2.066(3) yes .
Ru1 O2 2.066(3) yes .
Ru1 O3 2.0627(18) yes .
Ru1 O4 2.0711(19) yes .
Ru1 O5 2.3254(19) yes .
Cl1 C4 1.739(3) yes .
Cl2 C11 1.745(3) yes .
O1 C1 1.268(4) yes .
O2 C1 1.274(3) yes 3_767
O3 C8 1.281(3) yes .
O4 C8 1.265(4) yes 3_767
O5 C15 1.452(4) yes .
O5 C18 1.439(4) yes .
C1 C2 1.490(5) yes .
C2 C3 1.393(4) yes .
C2 C7 1.395(5) yes .
C3 C4 1.385(5) yes .
C4 C5 1.384(5) yes .
C5 C6 1.388(5) yes .
C6 C7 1.386(5) yes .
C8 C9 1.486(4) yes .
C9 C10 1.398(4) yes .
C9 C14 1.386(4) yes .
C10 C11 1.381(4) yes .
C11 C12 1.387(5) yes .
C12 C13 1.388(5) yes .
C13 C14 1.393(4) yes .
C15 C16 1.513(4) yes .
C16 C17 1.524(5) yes .
C17 C18 1.481(6) yes .
C3 H3 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C10 H10 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 .
C16 H16A 0.990 no .
C16 H16B 0.990 no .
C17 H17A 0.990 no .
C17 H17B 0.990 no .
C18 H18A 0.990 no .
C18 H18B 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
O1 C3 2.798(4) no .
O1 C8 3.537(3) no .
O1 C8 3.573(4) no 3_767
O2 C7 2.809(4) no 3_767
O2 C8 3.551(4) no .
O2 C8 3.558(4) no 3_767
O2 C15 3.366(4) no .
O3 C1 3.547(4) no .
O3 C1 3.559(4) no 3_767
O3 C14 2.791(4) no .
O3 C15 3.181(4) no .
O4 C1 3.535(4) no .
O4 C1 3.558(4) no 3_767
O4 C10 2.774(4) no 3_767
O4 C18 3.265(4) no .
C2 C5 2.795(5) no .
C3 C6 2.785(5) no .
C4 C7 2.751(4) no .
C9 C12 2.790(4) no .
C10 C13 2.787(4) no .
C11 C14 2.755(4) no .
Cl1 C1 3.574(3) no 3_766
Cl1 C8 3.395(3) no 1_554
Cl1 C9 3.356(4) no 1_554
Cl1 C16 3.534(3) no 4_554
Cl2 C14 3.519(3) no 4_555
Cl2 C16 3.482(3) no 4_655
O1 C5 3.350(4) no 3_766
O1 C12 3.439(4) no 4_454
O5 C13 3.294(4) no 4_454
C1 Cl1 3.574(3) no 3_766
C1 C17 3.576(4) no 1_655
C2 C4 3.345(4) no 3_766
C2 C17 3.547(5) no 1_655
C3 C3 3.513(4) no 3_766
C3 C4 3.497(4) no 3_766
C3 C5 3.593(5) no 3_766
C4 C2 3.345(4) no 3_766
C4 C3 3.497(4) no 3_766
C5 O1 3.350(4) no 3_766
C5 C3 3.593(5) no 3_766
C7 C18 3.510(5) no 1_655
C8 Cl1 3.395(3) no 1_556
C9 Cl1 3.356(4) no 1_556
C10 C16 3.599(5) no 1_655
C12 O1 3.439(4) no 4_555
C13 O5 3.294(4) no 4_555
C13 C15 3.533(5) no 4_555
C14 Cl2 3.519(3) no 4_454
C15 C13 3.533(5) no 4_454
C16 Cl1 3.534(3) no 4_455
C16 Cl2 3.482(3) no 4_354
C16 C10 3.599(5) no 1_455
C17 C1 3.576(4) no 1_455
C17 C2 3.547(5) no 1_455
C18 C7 3.510(5) no 1_455
Ru1 H15A 3.2814 no .
Ru1 H15B 3.4867 no .
Ru1 H18B 3.2418 no .
Cl1 H3 2.7904 no .
Cl1 H5 2.8089 no .
Cl2 H10 2.8009 no .
Cl2 H12 2.8096 no .
O1 H3 2.5170 no .
O2 H7 2.5214 no 3_767
O2 H15A 2.8093 no .
O2 H18B 3.3598 no .
O3 H14 2.4899 no .
O3 H15A 3.1377 no .
O3 H15B 2.8682 no .
O4 H10 2.4749 no 3_767
O4 H18A 3.4731 no .
O4 H18B 2.7173 no .
O5 H16A 3.1824 no .
O5 H16B 2.7558 no .
O5 H17A 3.1180 no .
O5 H17B 2.9045 no .
C1 H3 2.6601 no .
C1 H7 2.6650 no .
C2 H6 3.2685 no .
C3 H5 3.2795 no .
C3 H7 3.2676 no .
C4 H6 3.2424 no .
C5 H3 3.2782 no .
C5 H7 3.2635 no .
C7 H3 3.2725 no .
C7 H5 3.2689 no .
C8 H10 2.6465 no .
C8 H14 2.6630 no .
C9 H13 3.2640 no .
C10 H12 3.2772 no .
C10 H14 3.2697 no .
C11 H13 3.2474 no .
C12 H10 3.2783 no .
C12 H14 3.2673 no .
C14 H10 3.2727 no .
C14 H12 3.2725 no .
C15 H17A 3.2025 no .
C15 H17B 2.7932 no .
C15 H18A 3.0490 no .
C15 H18B 2.9874 no .
C16 H18A 2.9231 no .
C16 H18B 3.1500 no .
C17 H15A 2.7670 no .
C17 H15B 3.2145 no .
C18 H15A 2.8441 no .
C18 H15B 3.1499 no .
C18 H16A 3.2088 no .
C18 H16B 2.8130 no .
H5 H6 2.3459 no .
H6 H7 2.3305 no .
H7 H15A 3.1879 no 3_767
H10 H18B 3.1213 no 3_767
H12 H13 2.3456 no .
H13 H14 2.3390 no .
H14 H15B 3.0987 no .
H15A H16A 2.2882 no .
H15A H16B 2.8658 no .
H15A H17B 2.8535 no .
H15A H18B 3.2080 no .
H15B H16A 2.5672 no .
H15B H16B 2.2918 no .
H16A H17A 2.5919 no .
H16A H17B 2.2874 no .
H16B H17A 2.2910 no .
H16B H17B 2.8667 no .
H16B H18A 3.0530 no .
H17A H18A 2.1903 no .
H17A H18B 2.6166 no .
H17B H18A 2.7769 no .
H17B H18B 2.1928 no .
Cl1 H7 3.5904 no 3_766
Cl1 H16A 3.3565 no 4_554
Cl1 H16B 2.9383 no 4_554
Cl2 H7 2.9776 no 3_867
Cl2 H14 3.3506 no 4_555
Cl2 H15A 3.2341 no 1_655
Cl2 H16A 3.1050 no 4_655
Cl2 H16B 3.1870 no 4_655
Cl2 H17A 3.3992 no 4_655
O1 H5 3.0663 no 3_766
O1 H12 2.6153 no 4_454
O1 H13 3.3868 no 4_454
O2 H17A 3.5228 no 3_667
O2 H17B 3.1121 no 3_667
O2 H18B 3.3018 no 3_667
O3 H12 2.9561 no 4_454
O3 H17B 3.5593 no 1_655
O4 H5 2.8695 no 3_766
O4 H17B 2.7669 no 3_667
O5 H12 3.4238 no 4_454
O5 H13 2.7733 no 4_454
C1 H12 3.3947 no 4_454
C1 H17A 3.1269 no 1_655
C1 H17B 3.2739 no 1_655
C2 H17A 2.9232 no 1_655
C2 H18A 3.3491 no 1_655
C2 H18B 3.5765 no 1_655
C3 H12 3.2960 no 4_454
C3 H17A 3.0633 no 1_655
C5 H3 3.4586 no 3_766
C5 H6 3.2223 no 3_866
C6 H3 3.3693 no 3_766
C6 H5 3.4927 no 3_866
C6 H6 3.3146 no 3_866
C6 H13 3.5306 no 2_756
C6 H18A 3.2250 no 1_655
C7 H3 3.5875 no 3_766
C7 H10 3.2367 no 3_867
C7 H17A 3.5410 no 1_655
C7 H18A 3.0280 no 1_655
C7 H18B 3.2412 no 1_655
C8 H5 3.4589 no 1_556
C8 H17B 2.8342 no 1_655
C9 H16A 3.0961 no 1_655
C9 H17B 3.0035 no 1_655
C10 H5 3.5289 no 1_556
C10 H7 3.2635 no 3_867
C10 H15A 3.3277 no 1_655
C10 H16A 2.8956 no 1_655
C10 H17B 3.0556 no 1_655
C11 H15A 3.4113 no 1_655
C11 H16A 3.0266 no 1_655
C12 H3 2.9642 no 4_555
C12 H15B 3.0823 no 4_555
C12 H16A 3.3872 no 1_655
C13 H3 3.3363 no 4_555
C13 H15B 3.0807 no 4_555
C13 H16A 3.5445 no 1_655
C13 H16B 3.2120 no 4_555
C14 H16A 3.4073 no 1_655
C14 H16B 3.1914 no 4_555
C15 H13 3.3540 no 4_454
C18 H7 3.5386 no 1_455
C18 H13 3.2564 no 4_454
H3 C5 3.4586 no 3_766
H3 C6 3.3693 no 3_766
H3 C7 3.5875 no 3_766
H3 C12 2.9642 no 4_454
H3 C13 3.3363 no 4_454
H3 H12 2.5177 no 4_454
H3 H13 3.1891 no 4_454
H3 H17A 3.2055 no 1_655
H5 O1 3.0663 no 3_766
H5 O4 2.8695 no 3_766
H5 C6 3.4927 no 3_866
H5 C8 3.4589 no 1_554
H5 C10 3.5289 no 1_554
H5 H6 2.9434 no 3_866
H5 H10 3.1052 no 1_554
H5 H18A 3.1414 no 3_766
H6 C5 3.2223 no 3_866
H6 C6 3.3146 no 3_866
H6 H5 2.9434 no 3_866
H6 H6 3.1110 no 3_866
H6 H10 3.2704 no 3_867
H6 H13 2.9643 no 2_756
H6 H18A 3.5598 no 1_655
H6 H18A 3.2504 no 3_766
H7 Cl1 3.5904 no 3_766
H7 Cl2 2.9776 no 3_867
H7 C10 3.2635 no 3_867
H7 C18 3.5386 no 1_655
H7 H10 2.4573 no 3_867
H7 H18A 3.2371 no 1_655
H7 H18B 3.0152 no 1_655
H10 C7 3.2367 no 3_867
H10 H5 3.1052 no 1_556
H10 H6 3.2704 no 3_867
H10 H7 2.4573 no 3_867
H10 H15A 3.0949 no 1_655
H10 H16A 3.2484 no 1_655
H10 H17B 2.9051 no 1_655
H12 O1 2.6153 no 4_555
H12 O3 2.9561 no 4_555
H12 O5 3.4238 no 4_555
H12 C1 3.3947 no 4_555
H12 C3 3.2960 no 4_555
H12 H3 2.5177 no 4_555
H12 H14 3.5576 no 4_555
H12 H15B 3.1472 no 4_555
H12 H17A 3.2678 no 4_655
H13 O1 3.3868 no 4_555
H13 O5 2.7733 no 4_555
H13 C6 3.5306 no 2_746
H13 C15 3.3540 no 4_555
H13 C18 3.2564 no 4_555
H13 H3 3.1891 no 4_555
H13 H6 2.9643 no 2_746
H13 H15B 3.1583 no 4_555
H13 H16B 3.1232 no 4_555
H13 H18A 2.8300 no 4_555
H14 Cl2 3.3506 no 4_454
H14 H12 3.5576 no 4_454
H14 H16B 3.0915 no 4_555
H15A Cl2 3.2341 no 1_455
H15A C10 3.3277 no 1_455
H15A C11 3.4113 no 1_455
H15A H10 3.0949 no 1_455
H15B C12 3.0823 no 4_454
H15B C13 3.0807 no 4_454
H15B H12 3.1472 no 4_454
H15B H13 3.1583 no 4_454
H16A Cl1 3.3565 no 4_455
H16A Cl2 3.1050 no 4_354
H16A C9 3.0961 no 1_455
H16A C10 2.8956 no 1_455
H16A C11 3.0266 no 1_455
H16A C12 3.3872 no 1_455
H16A C13 3.5445 no 1_455
H16A C14 3.4073 no 1_455
H16A H10 3.2484 no 1_455
H16B Cl1 2.9383 no 4_455
H16B Cl2 3.1870 no 4_354
H16B C13 3.2120 no 4_454
H16B C14 3.1914 no 4_454
H16B H13 3.1232 no 4_454
H16B H14 3.0915 no 4_454
H17A Cl2 3.3992 no 4_354
H17A O2 3.5228 no 3_667
H17A C1 3.1269 no 1_455
H17A C2 2.9232 no 1_455
H17A C3 3.0633 no 1_455
H17A C7 3.5410 no 1_455
H17A H3 3.2055 no 1_455
H17A H12 3.2678 no 4_354
H17B O2 3.1121 no 3_667
H17B O3 3.5593 no 1_455
H17B O4 2.7669 no 3_667
H17B C1 3.2739 no 1_455
H17B C8 2.8342 no 1_455
H17B C9 3.0035 no 1_455
H17B C10 3.0556 no 1_455
H17B H10 2.9051 no 1_455
H17B H18B 3.3142 no 3_667
H18A C2 3.3491 no 1_455
H18A C6 3.2250 no 1_455
H18A C7 3.0280 no 1_455
H18A H5 3.1414 no 3_766
H18A H6 3.5598 no 1_455
H18A H6 3.2504 no 3_766
H18A H7 3.2371 no 1_455
H18A H13 2.8300 no 4_454
H18B O2 3.3018 no 3_667
H18B C2 3.5765 no 1_455
H18B C7 3.2412 no 1_455
H18B H7 3.0152 no 1_455
H18B H17B 3.3142 no 3_667
H18B H18B 3.1665 no 3_667
