#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:30:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349303.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_4349303
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         'C45.6 H38.4 Cl4 N2 O12 Ru2'
_chemical_formula_sum            'C45.6 H38.4 Cl4 N2 O12 Ru2'
_chemical_formula_weight         1150.36
_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                87.15(6)
_cell_angle_beta                 83.79(5)
_cell_angle_gamma                80.62(5)
_cell_formula_units_Z            1
_cell_length_a                   9.957(16)
_cell_length_b                   10.656(16)
_cell_length_c                   12.61(2)
_cell_measurement_reflns_used    3805
_cell_measurement_temperature    112
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      1.63
_cell_volume                     1312(4)
_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 0.951
_diffrn_measured_fraction_theta_max 0.976
_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  0.1060
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8298
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.625
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578.00
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.1419
_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          0.3422
_refine_ls_wR_factor_ref         0.3952
_reflns_number_gt                2775
_reflns_number_total             4502
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b02349_si_002.cif
_cod_data_source_block           Ru-anis-phz_81'
_cod_database_code               4349303
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 0.88439(10) 0.48840(9) 0.02049(9) 0.0560(5) Uani 1 2 d .
Cl1 Cl 1.100(2) 0.6771(19) 0.6496(15) 0.079(5) Uani 0.2 2 d .
Cl2 Cl 0.723(3) 1.114(4) -0.441(2) 0.137(11) Uani 0.2 2 d .
Cl3 Cl 0.6784(7) 1.1326(8) 0.3690(5) 0.120(2) Uani 0.8 2 d .
Cl4 Cl 0.5242(7) 1.3879(8) 0.3071(5) 0.124(2) Uani 0.8 2 d .
O1 O 0.8874(8) 0.5597(8) 0.1736(7) 0.056(2) Uani 1 2 d .
O2 O 0.7716(12) 0.6964(11) 0.3472(8) 0.084(3) Uani 1 2 d .
O3 O 1.1159(9) 0.5840(8) 0.1333(7) 0.058(2) Uani 1 2 d .
O4 O 0.8241(8) 0.6700(8) -0.0541(7) 0.054(2) Uani 1 2 d .
O5 O 1.0643(9) 0.9524(8) -0.1376(7) 0.064(2) Uani 1 2 d .
O6 O 1.0543(8) 0.6930(8) -0.0953(7) 0.057(2) Uani 1 2 d .
N1 N 0.6377(8) 0.4777(8) 0.0417(7) 0.037(2) Uani 1 2 d .
C1 C 1.0040(14) 0.5860(11) 0.1994(10) 0.054(3) Uani 1 2 d .
C2 C 1.0140(16) 0.6245(16) 0.3161(11) 0.070(4) Uani 1 2 d .
C3 C 0.8968(19) 0.6715(15) 0.3894(13) 0.076(4) Uani 1 2 d .
C4 C 0.644(2) 0.743(2) 0.4192(17) 0.136(9) Uani 1 2 d .
C5 C 0.921(3) 0.6968(18) 0.4925(15) 0.101(6) Uani 1 2 d .
C6 C 1.048(3) 0.674(2) 0.5302(16) 0.123(8) Uani 1 2 d .
C7 C 1.168(2) 0.6316(19) 0.4582(15) 0.101(6) Uani 1 2 d .
C8 C 1.1454(18) 0.6032(15) 0.3512(13) 0.080(4) Uani 1 2 d .
C9 C 0.9238(12) 0.7259(11) -0.1015(10) 0.053(3) Uani 1 2 d .
C10 C 0.8758(13) 0.8422(12) -0.1747(11) 0.059(3) Uani 1 2 d .
C11 C 0.7540(14) 0.8432(13) -0.2277(10) 0.061(3) Uani 1 2 d .
C12 C 0.7133(17) 0.9425(15) -0.3051(11) 0.078(5) Uani 1 2 d .
C13 C 0.7919(18) 1.0459(16) -0.3308(12) 0.078(4) Uani 1 2 d .
C14 C 0.9062(18) 1.0448(16) -0.2769(14) 0.084(5) Uani 1 2 d .
C15 C 0.9517(13) 0.9476(12) -0.1950(10) 0.056(3) Uani 1 2 d .
C16 C 1.1217(15) 1.0711(14) -0.1406(15) 0.086(5) Uani 1 2 d .
C17 C 0.5445(11) 0.5924(11) 0.0555(11) 0.053(3) Uani 1 2 d .
C18 C 0.4120(13) 0.6159(11) 0.0081(11) 0.059(3) Uani 1 2 d .
C19 C 0.3246(13) 0.7429(11) 0.0209(11) 0.061(3) Uani 1 2 d .
C20 C 0.3695(14) 0.8347(12) 0.0721(11) 0.063(4) Uani 1 2 d .
C21 C 0.5019(12) 0.8135(13) 0.1202(12) 0.067(4) Uani 1 2 d .
C22 C 0.5876(13) 0.6964(13) 0.1107(10) 0.060(3) Uani 1 2 d .
C23 C 0.648(3) 1.242(3) 0.2729(19) 0.122(3) Uani 0.8 2 d .
H4A H 0.56497 0.75609 0.37791 0.1637 Uiso 1 2 calc R
H4B H 0.6314 0.67981 0.47693 0.1637 Uiso 1 2 calc R
H4C H 0.65365 0.82371 0.44957 0.1637 Uiso 1 2 calc R
H5 H 0.84451 0.73175 0.53993 0.1211 Uiso 1 2 calc R
H7 H 1.25739 0.62265 0.48017 0.1210 Uiso 1 2 calc R
H8 H 1.22144 0.56925 0.30334 0.0954 Uiso 1 2 calc R
H11 H 0.70008 0.77762 -0.21136 0.0726 Uiso 1 2 calc R
H12 H 0.63381 0.94049 -0.33995 0.0933 Uiso 1 2 calc R
H14 H 0.95903 1.11107 -0.29365 0.1007 Uiso 1 2 calc R
H16A H 1.1989 1.05983 -0.09718 0.1035 Uiso 1 2 calc R
H16B H 1.15324 1.09306 -0.21445 0.1035 Uiso 1 2 calc R
H16C H 1.05113 1.1397 -0.11214 0.1035 Uiso 1 2 calc R
H19 H 0.23807 0.75938 -0.0066 0.0726 Uiso 1 2 calc R
H20 H 0.31403 0.91608 0.07753 0.0757 Uiso 1 2 calc R
H21 H 0.52796 0.87968 0.15728 0.0809 Uiso 1 2 calc R
H22 H 0.67324 0.68342 0.13951 0.0725 Uiso 1 2 calc R
H23A H 0.61548 1.20179 0.21384 0.1461 Uiso 0.8 2 calc R
H23B H 0.73664 1.26901 0.2453 0.1461 Uiso 0.8 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 89.7(2) yes 2_765 .
Ru1 Ru1 O3 89.7(3) yes 2_765 2_765
Ru1 Ru1 O4 89.8(2) yes 2_765 .
Ru1 Ru1 O6 90.0(2) yes 2_765 2_765
Ru1 Ru1 N1 172.8(2) yes 2_765 .
O1 Ru1 O3 179.3(3) yes . 2_765
O1 Ru1 O4 95.2(4) yes . .
O1 Ru1 O6 84.7(4) yes . 2_765
O1 Ru1 N1 95.1(3) yes . .
O3 Ru1 O4 85.1(4) yes 2_765 .
O3 Ru1 O6 95.0(4) yes 2_765 2_765
O3 Ru1 N1 85.6(3) yes 2_765 .
O4 Ru1 O6 179.7(3) yes . 2_765
O4 Ru1 N1 84.5(3) yes . .
O6 Ru1 N1 95.8(3) yes 2_765 .
Ru1 O1 C1 118.0(7) yes . .
C3 O2 C4 119.3(13) yes . .
Ru1 O3 C1 117.5(9) yes 2_765 .
Ru1 O4 C9 115.9(7) yes . .
C15 O5 C16 118.9(10) yes . .
Ru1 O6 C9 116.0(8) yes 2_765 .
Ru1 N1 C17 118.4(7) yes . .
Ru1 N1 C18 120.1(7) yes . 2_665
C17 N1 C18 114.3(9) yes . 2_665
O1 C1 O3 124.7(12) yes . .
O1 C1 C2 119.3(11) yes . .
O3 C1 C2 115.9(12) yes . .
C1 C2 C3 123.8(14) yes . .
C1 C2 C8 116.4(12) yes . .
C3 C2 C8 119.7(14) yes . .
O2 C3 C2 116.2(14) yes . .
O2 C3 C5 126.1(16) yes . .
C2 C3 C5 117.6(18) yes . .
C3 C5 C6 124.2(19) yes . .
Cl1 C6 C5 134(2) yes . .
Cl1 C6 C7 107(2) yes . .
C5 C6 C7 119.7(19) yes . .
C6 C7 C8 117(2) yes . .
C2 C8 C7 121.8(15) yes . .
O4 C9 O6 127.5(11) yes . .
O4 C9 C10 114.2(10) yes . .
O6 C9 C10 118.2(11) yes . .
C9 C10 C11 118.7(12) yes . .
C9 C10 C15 122.3(12) yes . .
C11 C10 C15 118.9(12) yes . .
C10 C11 C12 120.7(14) yes . .
C11 C12 C13 121.2(15) yes . .
Cl2 C13 C12 101.8(18) yes . .
Cl2 C13 C14 139.8(19) yes . .
C12 C13 C14 116.9(14) yes . .
C13 C14 C15 124.6(16) yes . .
O5 C15 C10 119.3(11) yes . .
O5 C15 C14 123.3(13) yes . .
C10 C15 C14 117.4(13) yes . .
N1 C17 C18 122.4(11) yes . .
N1 C17 C22 118.0(10) yes . .
C18 C17 C22 119.3(10) yes . .
N1 C18 C17 122.8(10) yes 2_665 .
N1 C18 C19 118.5(11) yes 2_665 .
C17 C18 C19 118.6(12) yes . .
C18 C19 C20 119.5(12) yes . .
C19 C20 C21 122.8(12) yes . .
C20 C21 C22 120.0(13) yes . .
C17 C22 C21 119.7(12) yes . .
Cl3 C23 Cl4 117.7(13) yes . .
O2 C4 H4A 109.468 no . .
O2 C4 H4B 109.466 no . .
O2 C4 H4C 109.471 no . .
H4A C4 H4B 109.472 no . .
H4A C4 H4C 109.472 no . .
H4B C4 H4C 109.479 no . .
C3 C5 H5 117.917 no . .
C6 C5 H5 117.922 no . .
C6 C7 H7 121.593 no . .
C8 C7 H7 121.589 no . .
C2 C8 H8 119.091 no . .
C7 C8 H8 119.103 no . .
C10 C11 H11 119.630 no . .
C12 C11 H11 119.628 no . .
C11 C12 H12 119.384 no . .
C13 C12 H12 119.378 no . .
C13 C14 H14 117.725 no . .
C15 C14 H14 117.718 no . .
O5 C16 H16A 109.466 no . .
O5 C16 H16B 109.475 no . .
O5 C16 H16C 109.472 no . .
H16A C16 H16B 109.469 no . .
H16A C16 H16C 109.471 no . .
H16B C16 H16C 109.474 no . .
C18 C19 H19 120.237 no . .
C20 C19 H19 120.226 no . .
C19 C20 H20 118.587 no . .
C21 C20 H20 118.583 no . .
C20 C21 H21 120.009 no . .
C22 C21 H21 120.019 no . .
C17 C22 H22 120.131 no . .
C21 C22 H22 120.130 no . .
Cl3 C23 H23A 107.894 no . .
Cl3 C23 H23B 107.886 no . .
Cl4 C23 H23A 107.890 no . .
Cl4 C23 H23B 107.891 no . .
H23A C23 H23B 107.191 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 2.355(4) yes 2_765
Ru1 O1 2.115(10) yes .
Ru1 O3 2.124(10) yes 2_765
Ru1 O4 2.134(8) yes .
Ru1 O6 2.135(9) yes 2_765
Ru1 N1 2.463(9) yes .
Cl1 C6 1.65(3) yes .
Cl2 C13 1.69(4) yes .
Cl3 C23 1.66(3) yes .
Cl4 C23 1.86(3) yes .
O1 C1 1.315(17) yes .
O2 C3 1.39(2) yes .
O2 C4 1.51(2) yes .
O3 C1 1.315(16) yes .
O4 C9 1.315(15) yes .
O5 C15 1.408(17) yes .
O5 C16 1.467(19) yes .
O6 C9 1.299(14) yes .
N1 C17 1.415(13) yes .
N1 C18 1.387(17) yes 2_665
C1 C2 1.57(2) yes .
C2 C3 1.45(2) yes .
C2 C8 1.41(2) yes .
C3 C5 1.39(3) yes .
C5 C6 1.38(4) yes .
C6 C7 1.45(3) yes .
C7 C8 1.45(3) yes .
C9 C10 1.551(18) yes .
C10 C11 1.45(2) yes .
C10 C15 1.45(2) yes .
C11 C12 1.44(2) yes .
C12 C13 1.46(3) yes .
C13 C14 1.39(3) yes .
C14 C15 1.48(2) yes .
C17 C18 1.486(18) yes .
C17 C22 1.48(2) yes .
C18 C19 1.491(16) yes .
C19 C20 1.36(2) yes .
C20 C21 1.49(2) yes .
C21 C22 1.395(18) 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 .
C11 H11 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C16 H16A 0.980 no .
C16 H16B 0.980 no .
C16 H16C 0.980 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23A 0.990 no .
C23 H23B 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
Ru1 C19 3.565(14) no 2_665
Ru1 C22 3.512(13) no .
O1 O2 2.734(14) no .
O1 C3 3.042(19) no .
O1 C9 3.415(14) no 2_765
O1 C22 3.263(15) no .
O2 C1 2.935(16) no .
O3 C8 2.82(2) no .
O3 C9 3.438(16) no 2_765
O4 C1 3.468(14) no 2_765
O4 C11 2.863(16) no .
O4 C17 3.186(15) no .
O4 C22 2.955(15) no .
O5 O6 2.806(13) no .
O5 C9 2.974(16) no .
O6 C1 3.466(16) no 2_765
O6 C15 3.004(15) no .
N1 N1 3.000(12) no 2_665
C1 C9 3.539(17) no 2_765
C2 C6 2.84(3) no .
C3 C7 2.88(3) no .
C4 C5 2.96(3) no .
C5 C8 2.79(3) no .
C10 C13 2.94(2) no .
C11 C14 2.83(2) no .
C12 C15 2.89(2) no .
C14 C16 2.95(3) no .
C17 C17 2.780(19) no 2_665
C17 C20 2.874(17) no .
C18 C18 2.788(16) no 2_665
C18 C21 2.90(2) no .
C19 C22 2.92(2) no .
Cl1 Cl3 3.21(2) no 2_776
Cl1 O1 3.28(2) no 2_766
Cl1 O6 3.21(2) no 1_556
Cl1 C1 3.54(2) no 2_766
Cl1 C2 3.57(3) no 2_766
Cl1 C9 3.45(2) no 1_556
Cl1 C10 3.32(2) no 1_556
Cl1 C15 3.59(2) no 1_556
Cl1 C23 3.04(4) no 2_776
Cl2 Cl3 2.48(3) no 1_554
Cl2 C6 3.53(5) no 2_775
Cl2 C7 3.07(4) no 2_775
Cl3 Cl1 3.21(2) no 2_776
Cl3 Cl2 2.48(3) no 1_556
Cl4 N1 3.552(12) no 1_565
O1 Cl1 3.28(2) no 2_766
O3 C18 3.251(16) no 1_655
O3 C19 3.077(16) no 1_655
O5 C23 3.57(3) no 2_775
O6 Cl1 3.21(2) no 1_554
O6 C19 3.327(18) no 1_655
N1 Cl4 3.552(12) no 1_545
C1 Cl1 3.54(2) no 2_766
C2 Cl1 3.57(3) no 2_766
C6 Cl2 3.53(5) no 2_775
C7 Cl2 3.07(4) no 2_775
C9 Cl1 3.45(2) no 1_554
C10 Cl1 3.32(2) no 1_554
C15 Cl1 3.59(2) no 1_554
C18 O3 3.251(16) no 1_455
C19 O3 3.077(16) no 1_455
C19 O6 3.327(18) no 1_455
C23 Cl1 3.04(4) no 2_776
C23 O5 3.57(3) no 2_775
Ru1 H19 3.1034 no 2_665
Ru1 H22 3.0326 no .
Cl1 H5 2.9898 no .
Cl1 H7 2.5406 no .
Cl2 H12 2.4261 no .
Cl2 H14 3.1418 no .
O1 H22 2.3870 no .
O2 H5 2.6719 no .
O2 H22 2.9119 no .
O3 H8 2.4756 no .
O4 H11 2.5719 no .
O4 H22 2.7227 no .
O5 H14 2.7147 no .
N1 H19 2.6616 no 2_665
N1 H22 2.6588 no .
C1 H8 2.6273 no .
C1 H22 3.4414 no .
C2 H5 3.2842 no .
C2 H7 3.3494 no .
C3 H4A 3.2971 no .
C3 H4B 2.7410 no .
C3 H4C 2.7410 no .
C3 H8 3.3205 no .
C4 H5 2.6209 no .
C4 H22 3.5884 no .
C5 H4B 2.9430 no .
C5 H4C 2.8735 no .
C5 H7 3.3059 no .
C6 H8 3.3235 no .
C7 H5 3.2928 no .
C9 H11 2.7165 no .
C10 H12 3.3605 no .
C10 H14 3.3498 no .
C12 H14 3.2813 no .
C13 H11 3.3774 no .
C14 H12 3.2806 no .
C14 H16B 2.7941 no .
C14 H16C 2.9591 no .
C15 H11 3.3505 no .
C15 H16A 3.2829 no .
C15 H16B 2.7133 no .
C15 H16C 2.7133 no .
C16 H14 2.6270 no .
C17 H19 3.4203 no .
C17 H21 3.3514 no .
C18 H20 3.3210 no .
C18 H22 3.4193 no .
C19 H21 3.3394 no .
C20 H22 3.3621 no .
C21 H4A 3.3847 no .
C21 H19 3.3594 no .
C22 H4A 3.4378 no .
C22 H20 3.3385 no .
H4A H5 3.5965 no .
H4A H21 3.0520 no .
H4A H22 3.1721 no .
H4B H5 2.4964 no .
H4C H5 2.3711 no .
H7 H8 2.4067 no .
H11 H12 2.3785 no .
H14 H16A 3.5869 no .
H14 H16B 2.2478 no .
H14 H16C 2.6059 no .
H19 H20 2.2909 no .
H20 H21 2.4199 no .
H21 H22 2.3468 no .
Cl1 H23B 2.3600 no 2_776
Cl2 H4A 3.0153 no 2_675
Cl2 H7 2.8587 no 2_775
Cl3 H4C 3.4362 no .
Cl3 H7 3.4829 no 2_776
Cl3 H12 3.3866 no 2_675
Cl3 H16B 3.2923 no 2_775
Cl4 H4B 3.0973 no 2_676
Cl4 H8 3.3088 no 1_465
Cl4 H11 3.4109 no 2_675
O1 H16C 3.3953 no 2_775
O2 H16B 2.8815 no 2_775
O3 H16C 3.1511 no 2_775
O3 H19 2.8349 no 1_655
O4 H16A 3.4960 no 2_775
O4 H16C 3.4445 no 2_775
O5 H16C 3.3888 no 2_775
O5 H19 3.0129 no 1_655
O5 H23A 3.4028 no 2_775
O5 H23B 3.0911 no 2_775
O6 H16C 3.2229 no 2_775
O6 H19 2.4587 no 1_655
O6 H23B 2.7247 no 2_775
N1 H23A 3.5890 no 1_545
N1 H23B 3.4318 no 1_545
C1 H14 3.5824 no 2_775
C1 H16B 3.5271 no 2_775
C1 H16C 3.0572 no 2_775
C2 H14 2.8709 no 2_775
C2 H16B 3.4529 no 2_775
C2 H16C 3.5414 no 2_775
C3 H14 3.0522 no 2_775
C3 H16B 3.2696 no 2_775
C5 H14 3.4000 no 2_775
C7 H14 3.5071 no 2_775
C8 H14 3.1291 no 2_775
C9 H16A 3.4621 no 2_775
C9 H16C 3.1658 no 2_775
C9 H19 3.5451 no 1_655
C10 H16A 3.5996 no 2_775
C10 H20 3.1521 no 2_675
C11 H5 3.1997 no 1_554
C11 H20 3.2044 no 2_675
C12 H4C 3.5446 no 1_554
C12 H5 3.0821 no 1_554
C12 H20 3.2729 no 2_675
C12 H21 3.2768 no 2_675
C13 H20 3.2782 no 2_675
C14 H20 3.1493 no 2_675
C15 H20 3.0689 no 2_675
C15 H23B 3.5704 no 2_775
C16 H21 3.5942 no 2_775
C16 H22 3.5727 no 2_775
C18 H23A 3.3375 no 2_675
C19 H23A 3.0048 no 2_675
C19 H23B 3.4888 no 2_675
C20 H16A 3.4851 no 1_455
C21 H16A 3.4448 no 2_775
C23 H19 3.4265 no 2_675
H4A Cl2 3.0153 no 2_675
H4A H12 3.5451 no 2_675
H4B Cl4 3.0973 no 2_676
H4B H7 3.2713 no 2_766
H4C Cl3 3.4362 no .
H4C C12 3.5446 no 1_556
H4C H12 2.9616 no 1_556
H4C H16B 3.5127 no 2_775
H5 C11 3.1997 no 1_556
H5 C12 3.0821 no 1_556
H5 H11 3.3310 no 1_556
H5 H12 3.1260 no 1_556
H7 Cl2 2.8587 no 2_775
H7 Cl3 3.4829 no 2_776
H7 H4B 3.2713 no 2_766
H8 Cl4 3.3088 no 1_645
H8 H14 3.5862 no 2_775
H11 Cl4 3.4109 no 2_675
H11 H5 3.3310 no 1_554
H11 H23A 3.1174 no 2_675
H12 Cl3 3.3866 no 2_675
H12 H4A 3.5451 no 2_675
H12 H4C 2.9616 no 1_554
H12 H5 3.1260 no 1_554
H12 H21 3.1947 no 2_675
H12 H23A 3.3351 no 2_675
H14 C1 3.5824 no 2_775
H14 C2 2.8709 no 2_775
H14 C3 3.0522 no 2_775
H14 C5 3.4000 no 2_775
H14 C7 3.5071 no 2_775
H14 C8 3.1291 no 2_775
H14 H8 3.5862 no 2_775
H16A O4 3.4960 no 2_775
H16A C9 3.4621 no 2_775
H16A C10 3.5996 no 2_775
H16A C20 3.4851 no 1_655
H16A C21 3.4448 no 2_775
H16A H19 3.3218 no 1_655
H16A H20 2.8559 no 1_655
H16A H21 2.9092 no 2_775
H16A H22 3.1992 no 2_775
H16A H23A 3.3903 no 2_775
H16B Cl3 3.2923 no 2_775
H16B O2 2.8815 no 2_775
H16B C1 3.5271 no 2_775
H16B C2 3.4529 no 2_775
H16B C3 3.2696 no 2_775
H16B H4C 3.5127 no 2_775
H16B H21 3.3909 no 2_775
H16B H22 3.3868 no 2_775
H16B H23A 3.5805 no 2_775
H16C O1 3.3953 no 2_775
H16C O3 3.1511 no 2_775
H16C O4 3.4445 no 2_775
H16C O5 3.3888 no 2_775
H16C O6 3.2229 no 2_775
H16C C1 3.0572 no 2_775
H16C C2 3.5414 no 2_775
H16C C9 3.1658 no 2_775
H16C H19 3.1480 no 2_675
H16C H22 3.5525 no 2_775
H19 O3 2.8349 no 1_455
H19 O5 3.0129 no 1_455
H19 O6 2.4587 no 1_455
H19 C9 3.5451 no 1_455
H19 C23 3.4265 no 2_675
H19 H16A 3.3218 no 1_455
H19 H16C 3.1480 no 2_675
H19 H23A 2.8974 no 2_675
H19 H23B 3.0202 no 2_675
H20 C10 3.1521 no 2_675
H20 C11 3.2044 no 2_675
H20 C12 3.2729 no 2_675
H20 C13 3.2782 no 2_675
H20 C14 3.1493 no 2_675
H20 C15 3.0689 no 2_675
H20 H16A 2.8559 no 1_455
H21 C12 3.2768 no 2_675
H21 C16 3.5942 no 2_775
H21 H12 3.1947 no 2_675
H21 H16A 2.9092 no 2_775
H21 H16B 3.3909 no 2_775
H22 C16 3.5727 no 2_775
H22 H16A 3.1992 no 2_775
H22 H16B 3.3868 no 2_775
H22 H16C 3.5525 no 2_775
H23A O5 3.4028 no 2_775
H23A N1 3.5890 no 1_565
H23A C18 3.3375 no 2_675
H23A C19 3.0048 no 2_675
H23A H11 3.1174 no 2_675
H23A H12 3.3351 no 2_675
H23A H16A 3.3903 no 2_775
H23A H16B 3.5805 no 2_775
H23A H19 2.8974 no 2_675
H23B Cl1 2.3600 no 2_776
H23B O5 3.0911 no 2_775
H23B O6 2.7247 no 2_775
H23B N1 3.4318 no 1_565
H23B C15 3.5704 no 2_775
H23B C19 3.4888 no 2_675
H23B H19 3.0202 no 2_675
