#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:30:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349304.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_4349304
loop_
_publ_author_name
'Zhang, Jun'
'Kosaka, Wataru'
'Fukunaga, Hiroki'
'Kitagawa, Susumu'
'Takata, Masaki'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Regulation of NO Uptake in Flexible Ru Dimer Chain Compounds with Highly
 Electron Donating Dopants.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12085
_journal_page_last               12092
_journal_paper_doi               10.1021/acs.inorgchem.6b02349
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C45.7 H38.8 Cl4 N2 O12 Ru2'
_chemical_formula_sum            'C45.7 H38.8 Cl4 N2 O12 Ru2'
_chemical_formula_weight         1151.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.81(4)
_cell_angle_beta                 84.03(5)
_cell_angle_gamma                80.49(4)
_cell_formula_units_Z            1
_cell_length_a                   9.787(11)
_cell_length_b                   10.514(14)
_cell_length_c                   12.386(17)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    112
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      1.65
_cell_volume                     1249(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      112
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7927
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.654
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             579.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.54
_refine_diff_density_min         -2.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.1490
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3489
_refine_ls_wR_factor_ref         0.4033
_reflns_number_gt                2629
_reflns_number_total             4300
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b02349_si_002.cif
_cod_data_source_block           Ru-anis-phz_87'
_cod_database_code               4349304
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.88423(10) 0.48838(10) 0.02050(10) 0.0474(5) Uani 1 2 d .
Cl1 Cl 1.274(4) -0.117(5) 0.443(4) 0.119(14) Uani 0.15 2 d .
Cl2 Cl 1.103(3) 0.677(2) 0.653(2) 0.060(6) Uani 0.15 2 d .
Cl3 Cl 0.5236(7) 0.3861(8) 0.3084(6) 0.119(3) Uani 0.85 2 d .
Cl4 Cl 0.6792(7) 0.1326(8) 0.3703(5) 0.109(2) Uani 0.85 2 d .
O1 O 0.9449(8) 0.3071(8) 0.0949(7) 0.040(2) Uani 1 2 d .
O2 O 0.9372(10) 0.0495(9) 0.1374(9) 0.058(3) Uani 1 2 d .
O3 O 1.1750(8) 0.3304(8) 0.0536(7) 0.042(2) Uani 1 2 d .
O4 O 0.8873(8) 0.5590(8) 0.1732(8) 0.044(2) Uani 1 2 d .
O5 O 0.7676(13) 0.6955(12) 0.3482(11) 0.084(4) Uani 1 2 d .
O6 O 1.1142(9) 0.5829(8) 0.1338(8) 0.044(2) Uani 1 2 d .
N1 N 0.6396(8) 0.4751(8) 0.0447(8) 0.030(2) Uani 1 2 d .
C1 C 1.0744(15) 0.2729(11) 0.1027(10) 0.047(3) Uani 1 2 d .
C2 C 1.1266(14) 0.1577(13) 0.1763(11) 0.047(3) Uani 1 2 d .
C3 C 1.0463(15) 0.0504(15) 0.1973(13) 0.058(4) Uani 1 2 d .
C4 C 0.8798(17) -0.0718(16) 0.1403(15) 0.075(5) Uani 1 2 d .
C5 C 1.0957(16) -0.0438(15) 0.2778(13) 0.063(4) Uani 1 2 d .
C6 C 1.2088(15) -0.0418(16) 0.3299(13) 0.060(4) Uani 1 2 d .
C7 C 1.2910(17) 0.0611(17) 0.3030(14) 0.073(5) Uani 1 2 d .
C8 C 1.2422(12) 0.1583(14) 0.2293(12) 0.049(3) Uani 1 2 d .
C9 C 1.0026(14) 0.5858(12) 0.1989(11) 0.047(3) Uani 1 2 d .
C10 C 1.0149(17) 0.6220(14) 0.3146(13) 0.058(4) Uani 1 2 d .
C11 C 0.900(2) 0.6716(15) 0.3884(14) 0.068(5) Uani 1 2 d .
C12 C 0.643(2) 0.744(2) 0.419(2) 0.140(11) Uani 1 2 d .
C13 C 0.919(3) 0.6949(18) 0.4964(16) 0.092(7) Uani 1 2 d .
C14 C 1.048(4) 0.676(2) 0.5305(18) 0.114(9) Uani 1 2 d .
C15 C 1.166(2) 0.629(2) 0.4613(17) 0.088(6) Uani 1 2 d .
C16 C 1.1463(18) 0.6021(16) 0.3556(15) 0.068(5) Uani 1 2 d .
C17 C 0.5889(13) 0.3840(11) -0.0095(12) 0.047(3) Uani 1 2 d .
C18 C 0.6757(13) 0.2603(12) -0.0218(11) 0.045(3) Uani 1 2 d .
C19 C 0.6295(15) 0.1623(14) -0.0745(14) 0.058(4) Uani 1 2 d .
C20 C 0.4982(12) 0.1879(11) -0.1193(13) 0.052(4) Uani 1 2 d .
C21 C 0.4104(14) 0.3023(14) -0.1102(14) 0.061(4) Uani 1 2 d .
C22 C 0.4541(12) 0.4089(12) -0.0535(11) 0.044(3) Uani 1 2 d .
C23 C 0.624(5) 0.189(6) 0.264(4) 0.09(2) Uani 0.4 2 d .
C24 C 0.661(4) 0.272(5) 0.278(3) 0.070(14) Uani 0.45 2 d .
H4A H 0.8024 -0.06121 0.09466 0.0895 Uiso 1 2 calc R
H4B H 0.95258 -0.1413 0.11306 0.0895 Uiso 1 2 calc R
H4C H 0.84619 -0.09375 0.21528 0.0895 Uiso 1 2 calc R
H5 H 1.04483 -0.11284 0.2958 0.0758 Uiso 1 2 calc R
H7 H 1.37512 0.06169 0.3348 0.0875 Uiso 1 2 calc R
H8 H 1.2918 0.2288 0.21497 0.0594 Uiso 1 2 calc R
H12A H 0.5613 0.75441 0.37821 0.1681 Uiso 1 2 calc R
H12B H 0.63166 0.68152 0.48034 0.1681 Uiso 1 2 calc R
H12C H 0.65272 0.82676 0.447 0.1681 Uiso 1 2 calc R
H13 H 0.84067 0.7245 0.54557 0.1104 Uiso 1 2 calc R
H15 H 1.25628 0.61614 0.48562 0.1057 Uiso 1 2 calc R
H16 H 1.2256 0.56861 0.30872 0.0814 Uiso 1 2 calc R
H18 H 0.76432 0.24474 0.00562 0.0539 Uiso 1 2 calc R
H19 H 0.68527 0.07948 -0.08022 0.0702 Uiso 1 2 calc R
H20 H 0.47101 0.12166 -0.15732 0.0624 Uiso 1 2 calc R
H21 H 0.32297 0.31426 -0.13927 0.0732 Uiso 1 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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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 90.3(2) yes 2_765 .
Ru1 Ru1 O3 89.3(2) yes 2_765 2_765
Ru1 Ru1 O4 89.8(2) yes 2_765 .
Ru1 Ru1 O6 89.0(3) yes 2_765 2_765
Ru1 Ru1 N1 174.0(2) yes 2_765 .
O1 Ru1 O3 179.6(3) yes . 2_765
O1 Ru1 O4 85.2(3) yes . .
O1 Ru1 O6 94.7(4) yes . 2_765
O1 Ru1 N1 94.4(3) yes . .
O3 Ru1 O4 94.7(3) yes 2_765 .
O3 Ru1 O6 85.5(4) yes 2_765 2_765
O3 Ru1 N1 85.9(3) yes 2_765 .
O4 Ru1 O6 178.8(3) yes . 2_765
O4 Ru1 N1 94.3(3) yes . .
O6 Ru1 N1 86.9(3) yes 2_765 .
Cl4 Cl1 C6 155(3) yes 2_756 .
C23 Cl3 C24 26(2) yes . .
Cl1 Cl4 C23 160(2) yes 2_756 .
Cl1 Cl4 C24 129.5(19) yes 2_756 .
C23 Cl4 C24 35(3) yes . .
Ru1 O1 C1 116.6(8) yes . .
C3 O2 C4 116.6(11) yes . .
Ru1 O3 C1 116.7(7) yes 2_765 .
Ru1 O4 C9 118.1(8) yes . .
C11 O5 C12 120.6(15) yes . .
Ru1 O6 C9 118.0(9) yes 2_765 .
Ru1 N1 C17 119.8(7) yes . .
Ru1 N1 C22 117.5(7) yes . 2_665
C17 N1 C22 112.2(10) yes . 2_665
O1 C1 O3 126.1(11) yes . .
O1 C1 C2 120.5(12) yes . .
O3 C1 C2 113.4(11) yes . .
C1 C2 C3 120.1(12) yes . .
C1 C2 C8 119.9(13) yes . .
C3 C2 C8 119.8(12) yes . .
O2 C3 C2 117.7(12) yes . .
O2 C3 C5 127.4(14) yes . .
C2 C3 C5 114.9(14) yes . .
C3 C5 C6 124.7(16) yes . .
Cl1 C6 C5 136(2) yes . .
Cl1 C6 C7 104(2) yes . .
C5 C6 C7 119.2(15) yes . .
C6 C7 C8 117.7(15) yes . .
C2 C8 C7 123.4(14) yes . .
O4 C9 O6 124.8(13) yes . .
O4 C9 C10 120.0(12) yes . .
O6 C9 C10 115.2(13) yes . .
C9 C10 C11 124.3(15) yes . .
C9 C10 C16 119.9(13) yes . .
C11 C10 C16 115.8(16) yes . .
O5 C11 C10 116.8(15) yes . .
O5 C11 C13 122.3(17) yes . .
C10 C11 C13 120.9(19) yes . .
C11 C13 C14 121(2) yes . .
Cl2 C14 C13 132(2) yes . .
Cl2 C14 C15 106(2) yes . .
C13 C14 C15 121(2) yes . .
C14 C15 C16 118(2) yes . .
C10 C16 C15 123.5(16) yes . .
N1 C17 C18 117.0(12) yes . .
N1 C17 C22 123.0(10) yes . .
C18 C17 C22 120.0(12) yes . .
C17 C18 C19 120.1(12) yes . .
C18 C19 C20 119.7(12) yes . .
C19 C20 C21 123.4(14) yes . .
C20 C21 C22 118.9(13) yes . .
N1 C22 C17 124.8(12) yes 2_665 .
N1 C22 C21 117.3(11) yes 2_665 .
C17 C22 C21 117.9(11) yes . .
Cl3 C23 Cl4 103(3) yes . .
Cl3 C23 C24 46(3) yes . .
Cl4 C23 C24 88(4) yes . .
Cl3 C24 Cl4 116(2) yes . .
Cl3 C24 C23 108(4) yes . .
Cl4 C24 C23 57(4) yes . .
O2 C4 H4A 109.474 no . .
O2 C4 H4B 109.471 no . .
O2 C4 H4C 109.473 no . .
H4A C4 H4B 109.469 no . .
H4A C4 H4C 109.471 no . .
H4B C4 H4C 109.469 no . .
C3 C5 H5 117.647 no . .
C6 C5 H5 117.644 no . .
C6 C7 H7 121.129 no . .
C8 C7 H7 121.133 no . .
C2 C8 H8 118.318 no . .
C7 C8 H8 118.316 no . .
O5 C12 H12A 109.476 no . .
O5 C12 H12B 109.476 no . .
O5 C12 H12C 109.473 no . .
H12A C12 H12B 109.469 no . .
H12A C12 H12C 109.464 no . .
H12B C12 H12C 109.469 no . .
C11 C13 H13 119.734 no . .
C14 C13 H13 119.740 no . .
C14 C15 H15 121.102 no . .
C16 C15 H15 121.090 no . .
C10 C16 H16 118.255 no . .
C15 C16 H16 118.261 no . .
C17 C18 H18 119.971 no . .
C19 C18 H18 119.969 no . .
C18 C19 H19 120.148 no . .
C20 C19 H19 120.142 no . .
C19 C20 H20 118.314 no . .
C21 C20 H20 118.315 no . .
C20 C21 H21 120.568 no . .
C22 C21 H21 120.574 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 2.320(3) yes 2_765
Ru1 O1 2.093(9) yes .
Ru1 O3 2.089(9) yes 2_765
Ru1 O4 2.074(10) yes .
Ru1 O6 2.089(10) yes 2_765
Ru1 N1 2.408(9) yes .
Cl1 Cl4 2.40(5) yes 2_756
Cl1 C6 1.70(5) yes .
Cl2 C14 1.67(4) yes .
Cl3 C23 2.21(6) yes .
Cl3 C24 1.67(4) yes .
Cl4 C23 1.53(5) yes .
Cl4 C24 1.81(5) yes .
O1 C1 1.271(16) yes .
O2 C3 1.363(19) yes .
O2 C4 1.47(2) yes .
O3 C1 1.317(16) yes .
O4 C9 1.282(17) yes .
O5 C11 1.42(2) yes .
O5 C12 1.46(2) yes .
O6 C9 1.285(16) yes .
N1 C17 1.383(17) yes .
N1 C22 1.402(14) yes 2_665
C1 C2 1.526(18) yes .
C2 C3 1.48(2) yes .
C2 C8 1.37(2) yes .
C3 C5 1.43(2) yes .
C5 C6 1.34(2) yes .
C6 C7 1.46(3) yes .
C7 C8 1.39(2) yes .
C9 C10 1.52(2) yes .
C10 C11 1.42(2) yes .
C10 C16 1.41(2) yes .
C11 C13 1.41(3) yes .
C13 C14 1.35(4) yes .
C14 C15 1.40(4) yes .
C15 C16 1.39(3) yes .
C17 C18 1.437(16) yes .
C17 C22 1.459(19) yes .
C18 C19 1.41(2) yes .
C19 C20 1.43(2) yes .
C20 C21 1.360(17) yes .
C21 C22 1.50(2) yes .
C23 C24 1.03(9) yes .
C4 H4A 0.980 no .
C4 H4B 0.980 no .
C4 H4C 0.980 no .
C5 H5 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 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
Ru1 C18 3.488(14) no .
Ru1 C21 3.450(14) no 2_665
Cl3 N1 3.475(13) no .
O1 O2 2.741(13) no .
O1 C3 2.979(17) no .
O1 C8 3.591(15) no .
O1 C9 3.418(17) no .
O1 C18 3.252(16) no .
O1 C24 3.45(4) no .
O2 C1 2.884(17) no .
O2 C23 3.44(5) no .
O3 C8 2.812(17) no .
O3 C9 3.421(15) no .
O4 O5 2.719(16) no .
O4 C1 3.362(14) no .
O4 C11 3.00(2) no .
O4 C21 3.189(16) no 2_665
O5 C9 2.918(18) no .
O5 C21 3.57(2) no 2_665
O6 C1 3.393(16) no .
O6 C16 2.82(2) no .
O6 C17 3.206(16) no 2_765
O6 C18 3.023(16) no 2_765
N1 N1 3.011(13) no 2_665
N1 C24 3.49(4) no .
C1 C9 3.498(18) no .
C2 C6 2.83(2) no .
C3 C7 2.87(2) no .
C4 C5 2.91(3) no .
C5 C8 2.76(2) no .
C10 C14 2.83(3) no .
C11 C15 2.80(3) no .
C12 C13 2.92(3) no .
C13 C16 2.76(3) no .
C17 C17 2.758(16) no 2_665
C17 C20 2.84(2) no .
C18 C21 2.88(2) no .
C18 C23 3.58(5) no .
C19 C22 2.873(18) no .
C22 C22 2.71(2) no 2_665
Cl1 C14 3.41(6) no 1_545
Cl1 C15 3.02(5) no 1_545
Cl2 Cl4 3.14(3) no 2_766
Cl2 O1 3.11(3) no 2_766
Cl2 O4 3.19(3) no 2_766
Cl2 C1 3.35(3) no 2_766
Cl2 C2 3.26(3) no 2_766
Cl2 C3 3.52(3) no 2_766
Cl2 C9 3.47(3) no 2_766
Cl2 C10 3.51(3) no 2_766
Cl2 C23 3.49(7) no 2_766
Cl2 C24 2.69(5) no 2_766
Cl4 Cl2 3.14(3) no 2_766
O1 Cl2 3.11(3) no 2_766
O3 C21 2.895(17) no 1_655
O3 C22 3.126(15) no 1_655
O4 Cl2 3.19(3) no 2_766
C1 Cl2 3.35(3) no 2_766
C2 Cl2 3.26(3) no 2_766
C3 Cl2 3.52(3) no 2_766
C6 C19 3.59(2) no 2_755
C9 Cl2 3.47(3) no 2_766
C10 Cl2 3.51(3) no 2_766
C14 Cl1 3.41(6) no 1_565
C15 Cl1 3.02(5) no 1_565
C19 C6 3.59(2) no 2_755
C21 O3 2.895(17) no 1_455
C22 O3 3.126(15) no 1_455
C23 Cl2 3.49(7) no 2_766
C24 Cl2 2.69(5) no 2_766
Ru1 H18 3.0107 no .
Ru1 H21 2.9850 no 2_665
Cl1 H5 3.0293 no .
Cl1 H7 2.5207 no .
Cl2 H13 2.9728 no .
Cl2 H15 2.4828 no .
Cl4 H4C 3.2539 no .
O1 H18 2.3765 no .
O2 H5 2.7092 no .
O2 H18 2.9650 no .
O3 H8 2.5049 no .
O4 H21 2.3235 no 2_665
O5 H13 2.6645 no .
O5 H21 2.8336 no 2_665
O6 H16 2.5110 no .
O6 H18 2.7599 no 2_765
N1 H18 2.5727 no .
N1 H21 2.6566 no 2_665
C1 H8 2.6255 no .
C1 H18 3.4412 no .
C2 H5 3.3104 no .
C2 H7 3.2792 no .
C3 H4A 3.2264 no .
C3 H4B 2.6518 no .
C3 H4C 2.6518 no .
C3 H8 3.3149 no .
C4 H5 2.6131 no .
C5 H4B 2.9120 no .
C5 H4C 2.7754 no .
C5 H7 3.2709 no .
C6 H8 3.2943 no .
C7 H5 3.2672 no .
C9 H16 2.6662 no .
C9 H21 3.3314 no 2_665
C10 H13 3.3131 no .
C10 H15 3.3248 no .
C11 H12A 3.3008 no .
C11 H12B 2.7413 no .
C11 H12C 2.7413 no .
C11 H16 3.2581 no .
C12 H13 2.5873 no .
C12 H21 3.5265 no 2_665
C13 H12B 2.8679 no .
C13 H12C 2.8523 no .
C13 H15 3.2576 no .
C14 H16 3.2451 no .
C15 H13 3.2555 no .
C17 H19 3.3242 no .
C17 H21 3.3954 no .
C18 H20 3.3007 no .
C19 H4A 3.4129 no .
C19 H21 3.3129 no .
C20 H12A 3.3240 no 2_665
C20 H18 3.3148 no .
C21 H12A 3.3806 no 2_665
C21 H19 3.2998 no .
C22 H18 3.3657 no .
C22 H20 3.3204 no .
C23 H4A 3.5684 no .
C23 H4C 3.4278 no .
C23 H18 3.4111 no .
C24 H18 3.4314 no .
H4A H5 3.5757 no .
H4A H18 3.3162 no .
H4A H19 2.7918 no .
H4B H5 2.5725 no .
H4C H5 2.2510 no .
H7 H8 2.3331 no .
H12A H13 3.5631 no .
H12A H20 2.9884 no 2_665
H12A H21 3.1356 no 2_665
H12B H13 2.3941 no .
H12C H13 2.3871 no .
H15 H16 2.3343 no .
H18 H19 2.3598 no .
H19 H20 2.3598 no .
H20 H21 2.2942 no .
Cl1 H12A 2.9586 no 1_645
Cl1 H15 2.8566 no 1_545
Cl3 H8 3.3501 no 1_455
Cl3 H12B 2.9972 no 2_666
Cl3 H15 3.5025 no 2_766
Cl3 H16 3.2158 no 1_455
Cl4 H7 3.2629 no 1_455
Cl4 H12C 3.3454 no 1_545
Cl4 H15 3.4462 no 2_766
O1 H4B 3.1724 no 2_755
O2 H4B 3.3211 no 2_755
O3 H4A 3.4231 no 2_755
O3 H4B 3.4041 no 2_755
O3 H21 2.6605 no 1_655
O4 H4B 3.3460 no 1_565
O5 H4C 2.8471 no 1_565
O6 H4B 3.0763 no 1_565
C1 H4A 3.3891 no 2_755
C1 H4B 3.1311 no 2_755
C2 H4A 3.5265 no 2_755
C2 H19 3.0631 no 2_755
C3 H19 3.0185 no 2_755
C4 H20 3.5408 no 2_655
C4 H21 3.4805 no 2_655
C5 H19 3.0774 no 2_755
C6 H19 3.1825 no 2_755
C7 H12C 3.5009 no 2_766
C7 H13 3.0442 no 2_766
C7 H19 3.1717 no 2_755
C7 H20 3.2257 no 2_755
C8 H13 3.0877 no 2_766
C8 H19 3.1332 no 2_755
C9 H4B 2.9841 no 1_565
C9 H4C 3.4699 no 1_565
C9 H5 3.5508 no 1_565
C10 H4B 3.4523 no 1_565
C10 H4C 3.3990 no 1_565
C10 H5 2.8453 no 1_565
C11 H4C 3.1907 no 1_565
C11 H5 2.9817 no 1_565
C12 H4C 3.5867 no 1_565
C13 H5 3.3758 no 1_565
C14 H5 3.5597 no 1_565
C15 H5 3.4348 no 1_565
C16 H5 3.0724 no 1_565
C16 H13 3.5676 no 2_766
C20 H4A 3.4043 no 2_655
C21 H4A 3.5227 no 2_655
C23 H7 2.9973 no 1_455
C23 H8 3.3212 no 1_455
C24 H15 3.4377 no 2_766
H4A O3 3.4231 no 2_755
H4A C1 3.3891 no 2_755
H4A C2 3.5265 no 2_755
H4A C20 3.4043 no 2_655
H4A C21 3.5227 no 2_655
H4A H20 2.8709 no 2_655
H4A H21 3.1087 no 2_655
H4B O1 3.1724 no 2_755
H4B O2 3.3211 no 2_755
H4B O3 3.4041 no 2_755
H4B O4 3.3460 no 1_545
H4B O6 3.0763 no 1_545
H4B C1 3.1311 no 2_755
H4B C9 2.9841 no 1_545
H4B C10 3.4523 no 1_545
H4B H18 3.0586 no 2_755
H4B H21 3.4726 no 2_655
H4C O5 2.8471 no 1_545
H4C C9 3.4699 no 1_545
H4C C10 3.3990 no 1_545
H4C C11 3.1907 no 1_545
H4C C12 3.5867 no 1_545
H4C H12C 3.4127 no 1_545
H4C H20 3.3209 no 2_655
H4C H21 3.2921 no 2_655
H5 C9 3.5508 no 1_545
H5 C10 2.8453 no 1_545
H5 C11 2.9817 no 1_545
H5 C13 3.3758 no 1_545
H5 C14 3.5597 no 1_545
H5 C15 3.4348 no 1_545
H5 C16 3.0724 no 1_545
H5 H16 3.5234 no 1_545
H7 Cl4 3.2629 no 1_655
H7 C23 2.9973 no 1_655
H7 H12A 3.4803 no 1_645
H7 H12C 2.9744 no 2_766
H7 H13 3.1400 no 2_766
H7 H20 3.1047 no 2_755
H8 Cl3 3.3501 no 1_655
H8 C23 3.3212 no 1_655
H8 H13 3.1416 no 2_766
H12A Cl1 2.9586 no 1_465
H12A H7 3.4803 no 1_465
H12B Cl3 2.9972 no 2_666
H12B H15 3.1607 no 2_766
H12C Cl4 3.3454 no 1_565
H12C C7 3.5009 no 2_766
H12C H4C 3.4127 no 1_565
H12C H7 2.9744 no 2_766
H13 C7 3.0442 no 2_766
H13 C8 3.0877 no 2_766
H13 C16 3.5676 no 2_766
H13 H7 3.1400 no 2_766
H13 H8 3.1416 no 2_766
H15 Cl1 2.8566 no 1_565
H15 Cl3 3.5025 no 2_766
H15 Cl4 3.4462 no 2_766
H15 C24 3.4377 no 2_766
H15 H12B 3.1607 no 2_766
H16 Cl3 3.2158 no 1_655
H16 H5 3.5234 no 1_565
H18 H4B 3.0586 no 2_755
H19 C2 3.0631 no 2_755
H19 C3 3.0185 no 2_755
H19 C5 3.0774 no 2_755
H19 C6 3.1825 no 2_755
H19 C7 3.1717 no 2_755
H19 C8 3.1332 no 2_755
H20 C4 3.5408 no 2_655
H20 C7 3.2257 no 2_755
H20 H4A 2.8709 no 2_655
H20 H4C 3.3209 no 2_655
H20 H7 3.1047 no 2_755
H21 O3 2.6605 no 1_455
H21 C4 3.4805 no 2_655
H21 H4A 3.1087 no 2_655
H21 H4B 3.4726 no 2_655
H21 H4C 3.2921 no 2_655
