#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:02:59 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/22/4132206.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_4132206
loop_
_publ_author_name
'Zhang, Jun'
'Kosaka, Wataru'
'Sugimoto, Kunihisa'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Magnetic Sponge Behavior via Electronic State Modulations.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5644
_journal_page_last               5652
_journal_paper_doi               10.1021/jacs.8b02428
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C70 H24 Cl24 N4 O16 Ru4'
_chemical_formula_sum            'C70 H24 Cl24 N4 O16 Ru4'
_chemical_formula_weight         2432.13
_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                95.936(4)
_cell_angle_beta                 99.486(5)
_cell_angle_gamma                109.482(6)
_cell_formula_units_Z            1
_cell_length_a                   11.044(5)
_cell_length_b                   14.043(7)
_cell_length_c                   16.207(7)
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    112
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      1.29
_cell_volume                     2303.1(18)
_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  0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15355
_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         25.000
_diffrn_reflns_theta_min         1.561
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184.00
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.044
_refine_diff_density_max         4.03
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     383
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1477P)²+51.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2753
_refine_ls_wR_factor_ref         0.2951
_reflns_number_gt                6858
_reflns_number_total             7926
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja8b02428_si_002.cif
_cod_data_source_block           Ru2-235-Cl3PhCO2-TCNQMe2_comp1-dry
_cod_original_cell_volume        2303.0(18)
_cod_database_code               4132206
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 0.98250(8) 0.42558(6) 0.45595(5) 0.0268(3) Uani 1 2 d .
Ru2 Ru 1.00327(9) 0.02377(7) 0.07031(5) 0.0307(3) Uani 1 2 d .
Cl1 Cl 0.6795(4) 0.6822(3) 0.4401(3) 0.0476(10) Uani 0.75 2 d .
Cl2 Cl 0.3858(4) 0.6392(4) 0.3827(3) 0.0730(11) Uani 1 2 d .
Cl3 Cl 0.2791(5) 0.2349(4) 0.3208(4) 0.0917(16) Uani 1 2 d .
Cl4 Cl 0.5356(17) 0.2498(13) 0.3756(13) 0.075(4) Uani 0.25 2 d .
Cl5 Cl 0.9924(6) 0.5072(4) 0.8180(3) 0.0821(13) Uani 1 2 d .
Cl6 Cl 0.9091(6) 0.3556(6) 0.9422(3) 0.1060(18) Uani 1 2 d .
Cl7 Cl 0.7326(6) 0.0360(5) 0.6875(5) 0.112(2) Uani 1 2 d .
Cl8 Cl 0.7432(6) -0.3691(4) -0.1482(3) 0.0844(15) Uani 1 2 d .
Cl9 Cl 0.6076(5) -0.5839(3) -0.1077(3) 0.0784(13) Uani 1 2 d .
Cl10 Cl 0.7264(5) -0.4318(3) 0.2252(3) 0.0740(12) Uani 1 2 d .
Cl11 Cl 0.7275(8) 0.1998(7) 0.0972(7) 0.0689(19) Uani 0.5 2 d .
Cl12 Cl 0.4612(10) 0.2241(8) 0.0493(9) 0.056(2) Uani 0.35 2 d .
Cl13 Cl 0.446(3) 0.216(2) -0.003(2) 0.061(3) Uani 0.15 2 d .
Cl14 Cl 0.3558(9) -0.0228(9) -0.2521(7) 0.085(2) Uani 0.5 2 d .
Cl15 Cl 0.569(2) -0.221(2) -0.1401(18) 0.110(4) Uani 0.25 2 d .
Cl16 Cl 0.683(2) 0.188(3) 0.006(2) 0.115(4) Uani 0.25 2 d .
Cl17 Cl 0.2897(14) -0.2257(15) -0.2175(12) 0.146(4) Uani 0.5 2 d .
Cl18 Cl 0.4033(12) 0.1586(13) -0.0982(10) 0.114(3) Uani 0.5 2 d .
O1 O 0.7925(8) 0.4129(6) 0.4132(5) 0.0338(17) Uani 1 2 d .
O2 O 0.8266(8) 0.5578(6) 0.5009(5) 0.0334(17) Uani 1 2 d .
O3 O 0.9354(8) 0.3503(6) 0.5527(5) 0.0358(18) Uani 1 2 d .
O4 O 0.9638(7) 0.4945(6) 0.6383(5) 0.0343(17) Uani 1 2 d .
O5 O 0.9105(8) -0.1270(6) 0.0775(5) 0.0307(16) Uani 1 2 d .
O6 O 0.9012(10) -0.1737(7) -0.0604(5) 0.049(2) Uani 1 2 d .
O7 O 0.8241(10) 0.0389(8) 0.0360(7) 0.057(3) Uani 1 2 d .
O8 O 0.8206(8) -0.0082(9) -0.1005(6) 0.060(3) Uani 1 2 d .
N1 N 0.9549(13) 0.2762(8) 0.3823(7) 0.047(3) Uani 1 2 d .
N2 N 0.9922(13) 0.0552(8) 0.2045(7) 0.050(3) Uani 1 2 d .
C1 C 0.7555(10) 0.4828(9) 0.4445(7) 0.031(2) Uani 1 2 d .
C2 C 0.6150(12) 0.4704(10) 0.4120(8) 0.0421(19) Uani 1 2 d .
C3 C 0.5729(12) 0.5560(10) 0.4113(8) 0.0424(18) Uani 1 2 d .
C4 C 0.4419(13) 0.5387(11) 0.3836(9) 0.0468(19) Uani 1 2 d .
C5 C 0.3501(13) 0.4393(12) 0.3562(9) 0.051(2) Uani 1 2 d .
C6 C 0.3911(14) 0.3583(12) 0.3556(10) 0.055(2) Uani 1 2 d .
C7 C 0.5226(13) 0.3719(11) 0.3826(9) 0.050(2) Uani 1 2 d .
C8 C 0.9364(10) 0.3983(9) 0.6242(8) 0.032(2) Uani 1 2 d .
C9 C 0.9013(15) 0.3372(14) 0.6925(10) 0.060(2) Uani 1 2 d .
C10 C 0.9221(16) 0.3778(15) 0.7766(11) 0.067(2) Uani 1 2 d .
C11 C 0.8828(17) 0.3091(17) 0.8359(11) 0.074(2) Uani 1 2 d .
C12 C 0.8269(17) 0.2063(17) 0.8065(12) 0.079(2) Uani 1 2 d .
C13 C 0.8062(18) 0.1666(16) 0.7242(13) 0.079(2) Uani 1 2 d .
C14 C 0.8385(15) 0.2290(14) 0.6628(12) 0.067(2) Uani 1 2 d .
C15 C 0.8758(11) -0.1931(9) 0.0120(7) 0.033(2) Uani 1 2 d .
C16 C 0.8063(13) -0.3014(10) 0.0210(9) 0.044(2) Uani 1 2 d .
C17 C 0.7462(13) -0.3840(11) -0.0469(10) 0.051(2) Uani 1 2 d .
C18 C 0.6822(14) -0.4811(12) -0.0270(10) 0.056(2) Uani 1 2 d .
C19 C 0.6806(14) -0.4931(12) 0.0557(10) 0.055(2) Uani 1 2 d .
C20 C 0.7393(14) -0.4131(12) 0.1207(10) 0.054(2) Uani 1 2 d .
C21 C 0.7981(13) -0.3176(11) 0.1065(9) 0.049(2) Uani 1 2 d .
C22 C 0.7730(16) 0.0213(16) -0.0411(13) 0.076(6) Uani 1 2 d .
C23 C 0.650(3) 0.065(3) -0.052(2) 0.060(3) Uani 0.5 2 d .
C24 C 0.617(3) 0.121(3) -0.004(3) 0.062(2) Uani 0.5 2 d .
C25 C 0.504(3) 0.148(2) -0.025(2) 0.060(2) Uani 0.5 2 d .
C26 C 0.428(3) 0.096(3) -0.103(3) 0.065(3) Uani 0.5 2 d .
C27 C 0.448(4) 0.034(3) -0.159(3) 0.071(3) Uani 0.5 2 d .
C28 C 0.570(3) 0.013(3) -0.132(3) 0.063(3) Uani 0.5 2 d .
C29 C 0.632(5) 0.003(5) -0.081(4) 0.113(4) Uani 0.5 2 d .
C30 C 0.585(5) 0.072(5) -0.072(4) 0.112(4) Uani 0.5 2 d .
C31 C 0.459(5) 0.061(6) -0.111(5) 0.115(3) Uani 0.5 2 d .
C32 C 0.366(5) -0.024(5) -0.155(4) 0.121(4) Uani 0.5 2 d .
C33 C 0.404(5) -0.099(5) -0.170(4) 0.126(4) Uani 0.5 2 d .
C34 C 0.538(4) -0.092(5) -0.140(4) 0.117(4) Uani 0.5 2 d .
C35 C 0.9607(11) 0.1978(9) 0.3690(6) 0.032(2) Uani 1 2 d .
C36 C 0.9843(12) 0.0707(8) 0.2746(7) 0.033(2) Uani 1 2 d .
C37 C 0.9701(10) 0.0997(8) 0.3554(6) 0.025(2) Uani 1 2 d .
C38 C 0.9830(10) 0.0473(7) 0.4274(6) 0.025(2) Uani 1 2 d .
C39 C 0.9577(11) -0.0613(8) 0.4179(7) 0.030(2) Uani 1 2 d .
C40 C 0.9056(15) -0.1287(9) 0.3317(7) 0.045(3) Uani 1 2 d .
C41 C 0.9747(11) -0.1039(8) 0.4901(6) 0.028(2) Uani 1 2 d .
H5 H 0.25955 0.42845 0.33796 0.0616 Uiso 1 2 calc R
H12 H 0.80175 0.16122 0.8456 0.0942 Uiso 1 2 calc R
H14 H 0.81958 0.20082 0.60422 0.0810 Uiso 1 2 calc R
H19 H 0.63724 -0.5592 0.0678 0.0665 Uiso 1 2 calc R
H21 H 0.83384 -0.26148 0.15228 0.0587 Uiso 1 2 calc R
H40A H 0.82689 -0.11816 0.30309 0.0535 Uiso 1 2 calc R
H40B H 0.88328 -0.20074 0.33838 0.0535 Uiso 1 2 calc R
H40C H 0.97292 -0.11104 0.29755 0.0535 Uiso 1 2 calc R
H41 H 0.95667 -0.17566 0.48352 0.0339 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)
;
Cl Cl 0.1484 0.1585
;
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)
;
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_766 .
Ru1 Ru1 O2 89.1(2) yes 2_766 2_766
Ru1 Ru1 O3 87.9(2) yes 2_766 .
Ru1 Ru1 O4 90.5(2) yes 2_766 2_766
Ru1 Ru1 N1 174.3(3) yes 2_766 .
O1 Ru1 O2 178.5(3) yes . 2_766
O1 Ru1 O3 92.0(3) yes . .
O1 Ru1 O4 89.6(3) yes . 2_766
O1 Ru1 N1 93.4(4) yes . .
O2 Ru1 O3 88.7(3) yes 2_766 .
O2 Ru1 O4 89.6(3) yes 2_766 2_766
O2 Ru1 N1 87.9(4) yes 2_766 .
O3 Ru1 O4 177.8(3) yes . 2_766
O3 Ru1 N1 87.2(4) yes . .
O4 Ru1 N1 94.3(4) yes 2_766 .
Ru2 Ru2 O5 89.2(2) yes 2_755 .
Ru2 Ru2 O6 89.4(3) yes 2_755 2_755
Ru2 Ru2 O7 88.9(3) yes 2_755 .
Ru2 Ru2 O8 89.5(3) yes 2_755 2_755
Ru2 Ru2 N2 174.2(3) yes 2_755 .
O5 Ru2 O6 178.4(4) yes . 2_755
O5 Ru2 O7 89.9(4) yes . .
O5 Ru2 O8 90.3(4) yes . 2_755
O5 Ru2 N2 85.6(3) yes . .
O6 Ru2 O7 90.9(4) yes 2_755 .
O6 Ru2 O8 88.9(5) yes 2_755 2_755
O6 Ru2 N2 95.9(4) yes 2_755 .
O7 Ru2 O8 178.4(4) yes . 2_755
O7 Ru2 N2 88.7(5) yes . .
O8 Ru2 N2 92.9(5) yes 2_755 .
Cl16 Cl11 Cl17 153.7(15) yes . 2_655
Cl16 Cl11 C24 30.4(17) yes . .
Cl16 Cl11 C33 118.4(18) yes . 2_655
Cl17 Cl11 C24 135.6(14) yes 2_655 .
Cl17 Cl11 C33 50.0(16) yes 2_655 2_655
C24 Cl11 C33 89.3(19) yes . 2_655
Cl15 Cl12 Cl18 150.5(10) yes 2_655 .
Cl15 Cl12 C25 137.6(19) yes 2_655 .
Cl18 Cl12 C25 40.5(13) yes . .
Cl15 Cl13 Cl18 151.2(18) yes 2_655 .
Cl15 Cl13 C25 110(3) yes 2_655 .
Cl15 Cl13 C26 134(2) yes 2_655 .
Cl18 Cl13 C25 62(2) yes . .
Cl18 Cl13 C26 25.8(15) yes . .
C25 Cl13 C26 38.6(19) yes . .
C27 Cl14 C32 37(2) yes . .
C27 Cl14 C33 58(2) yes . .
C32 Cl14 C33 41(4) yes . .
Cl12 Cl15 Cl13 7.7(8) yes 2_655 2_655
Cl12 Cl15 C34 89(2) yes 2_655 .
Cl13 Cl15 C34 90(2) yes 2_655 .
Cl11 Cl16 C23 116(3) yes . .
Cl11 Cl16 C24 99(4) yes . .
Cl11 Cl16 C25 112(2) yes . .
Cl11 Cl16 C30 130(3) yes . .
C23 Cl16 C24 42(3) yes . .
C23 Cl16 C25 81.7(19) yes . .
C23 Cl16 C30 25(2) yes . .
C24 Cl16 C25 50(3) yes . .
C24 Cl16 C30 34(4) yes . .
C25 Cl16 C30 58(2) yes . .
Cl11 Cl17 C33 72(2) yes 2_655 .
Cl12 Cl18 Cl13 7.0(13) yes . .
Cl12 Cl18 C25 47.7(15) yes . .
Cl12 Cl18 C26 105(3) yes . .
Cl12 Cl18 C27 125.7(15) yes . .
Cl12 Cl18 C31 106(2) yes . .
Cl13 Cl18 C25 51.9(19) yes . .
Cl13 Cl18 C26 111(3) yes . .
Cl13 Cl18 C27 131(2) yes . .
Cl13 Cl18 C31 112(3) yes . .
C25 Cl18 C26 61(3) yes . .
C25 Cl18 C27 79.5(19) yes . .
C25 Cl18 C31 61(3) yes . .
C26 Cl18 C27 22(3) yes . .
C26 Cl18 C31 6(3) yes . .
C27 Cl18 C31 19(3) yes . .
Ru1 O1 C1 117.6(6) yes . .
Ru1 O2 C1 118.8(9) yes 2_766 .
Ru1 O3 C8 121.1(8) yes . .
Ru1 O4 C8 117.8(8) yes 2_766 .
Ru2 O5 C15 119.4(8) yes . .
Ru2 O6 C15 117.8(7) yes 2_755 .
Ru2 O7 C22 117.7(13) yes . .
Ru2 O8 C22 118.4(10) yes 2_755 .
Ru1 N1 C35 158.1(9) yes . .
Ru2 N2 C36 178.9(10) yes . .
O1 C1 O2 124.8(11) yes . .
O1 C1 C2 116.1(9) yes . .
O2 C1 C2 119.1(12) yes . .
C1 C2 C3 122.1(10) yes . .
C1 C2 C7 118.7(14) yes . .
C3 C2 C7 119.2(12) yes . .
Cl1 C3 C2 123.5(10) yes . .
Cl1 C3 C4 117.6(12) yes . .
C2 C3 C4 118.9(11) yes . .
Cl2 C4 C3 120.7(10) yes . .
Cl2 C4 C5 118.1(12) yes . .
C3 C4 C5 121.2(16) yes . .
C4 C5 C6 119.6(14) yes . .
Cl3 C6 C5 120.2(11) yes . .
Cl3 C6 C7 118.5(14) yes . .
C5 C6 C7 121.4(13) yes . .
Cl4 C7 C2 132.4(13) yes . .
Cl4 C7 C6 107.9(12) yes . .
C2 C7 C6 119.7(16) yes . .
O3 C8 O4 122.6(11) yes . .
O3 C8 C9 117.7(12) yes . .
O4 C8 C9 119.7(12) yes . .
C8 C9 C10 124.8(15) yes . .
C8 C9 C14 114.0(14) yes . .
C10 C9 C14 121.1(17) yes . .
Cl5 C10 C9 124.6(15) yes . .
Cl5 C10 C11 116.6(13) yes . .
C9 C10 C11 118.8(17) yes . .
Cl6 C11 C10 120.7(15) yes . .
Cl6 C11 C12 120.3(16) yes . .
C10 C11 C12 119.0(17) yes . .
C11 C12 C13 122(2) yes . .
Cl7 C13 C12 121.7(18) yes . .
Cl7 C13 C14 116.4(15) yes . .
C12 C13 C14 121.9(19) yes . .
C9 C14 C13 116.9(16) yes . .
O5 C15 O6 124.1(11) yes . .
O5 C15 C16 116.9(11) yes . .
O6 C15 C16 119.0(10) yes . .
C15 C16 C17 124.9(13) yes . .
C15 C16 C21 115.1(11) yes . .
C17 C16 C21 119.9(12) yes . .
Cl8 C17 C16 122.4(11) yes . .
Cl8 C17 C18 120.2(11) yes . .
C16 C17 C18 117.4(14) yes . .
Cl9 C18 C17 118.9(12) yes . .
Cl9 C18 C19 120.7(12) yes . .
C17 C18 C19 120.4(13) yes . .
C18 C19 C20 121.8(15) yes . .
Cl10 C20 C19 119.7(12) yes . .
Cl10 C20 C21 118.8(11) yes . .
C19 C20 C21 121.2(15) yes . .
C16 C21 C20 119.1(13) yes . .
O7 C22 O8 125.4(18) yes . .
O7 C22 C23 107(2) yes . .
O7 C22 C29 128(3) yes . .
O8 C22 C23 126(2) yes . .
O8 C22 C29 105(3) yes . .
C23 C22 C29 32(3) yes . .
Cl16 C23 C22 116(2) yes . .
Cl16 C23 C24 31(2) yes . .
Cl16 C23 C28 132(3) yes . .
Cl16 C23 C29 179(5) yes . .
Cl16 C23 C30 82(6) yes . .
C22 C23 C24 133(3) yes . .
C22 C23 C28 105(3) yes . .
C22 C23 C29 64(4) yes . .
C22 C23 C30 160(6) yes . .
C24 C23 C28 122(4) yes . .
C24 C23 C29 148(5) yes . .
C24 C23 C30 66(6) yes . .
C28 C23 C29 47(5) yes . .
C28 C23 C30 56(6) yes . .
C29 C23 C30 97(7) yes . .
Cl11 C24 Cl16 50(3) yes . .
Cl11 C24 C23 123(3) yes . .
Cl11 C24 C25 112(3) yes . .
Cl11 C24 C30 159(4) yes . .
Cl16 C24 C23 107(4) yes . .
Cl16 C24 C25 99(4) yes . .
Cl16 C24 C30 119(6) yes . .
C23 C24 C25 124(4) yes . .
C23 C24 C30 38(4) yes . .
C25 C24 C30 86(4) yes . .
Cl12 C25 Cl13 27.1(18) yes . .
Cl12 C25 Cl16 104.8(19) yes . .
Cl12 C25 Cl18 92(2) yes . .
Cl12 C25 C24 121(3) yes . .
Cl12 C25 C26 126(3) yes . .
Cl12 C25 C30 162(3) yes . .
Cl12 C25 C31 149(3) yes . .
Cl13 C25 Cl16 119(2) yes . .
Cl13 C25 Cl18 66(2) yes . .
Cl13 C25 C24 144(3) yes . .
Cl13 C25 C26 103(3) yes . .
Cl13 C25 C30 169(4) yes . .
Cl13 C25 C31 128(4) yes . .
Cl16 C25 Cl18 137(3) yes . .
Cl16 C25 C24 30.9(19) yes . .
Cl16 C25 C26 126(3) yes . .
Cl16 C25 C30 61(2) yes . .
Cl16 C25 C31 106(3) yes . .
Cl18 C25 C24 146(3) yes . .
Cl18 C25 C26 39(2) yes . .
Cl18 C25 C30 107(3) yes . .
Cl18 C25 C31 64(3) yes . .
C24 C25 C26 112(4) yes . .
C24 C25 C30 41(3) yes . .
C24 C25 C31 87(4) yes . .
C26 C25 C30 72(3) yes . .
C26 C25 C31 25(3) yes . .
C30 C25 C31 47(3) yes . .
Cl13 C26 Cl18 44(2) yes . .
Cl13 C26 C25 38(2) yes . .
Cl13 C26 C27 166(3) yes . .
Cl13 C26 C30 102(3) yes . .
Cl13 C26 C31 137(6) yes . .
Cl13 C26 C32 154(3) yes . .
Cl18 C26 C25 79(3) yes . .
Cl18 C26 C27 141(5) yes . .
Cl18 C26 C30 134(3) yes . .
Cl18 C26 C31 165(8) yes . .
Cl18 C26 C32 139(4) yes . .
C25 C26 C27 130(4) yes . .
C25 C26 C30 64(3) yes . .
C25 C26 C31 99(6) yes . .
C25 C26 C32 137(4) yes . .
C27 C26 C30 65(3) yes . .
C27 C26 C31 33(6) yes . .
C27 C26 C32 37(3) yes . .
C30 C26 C31 37(5) yes . .
C30 C26 C32 86(3) yes . .
C31 C26 C32 50(5) yes . .
Cl14 C27 Cl18 116(3) yes . .
Cl14 C27 C26 128(4) yes . .
Cl14 C27 C28 118(3) yes . .
Cl14 C27 C30 158(4) yes . .
Cl14 C27 C31 153(6) yes . .
Cl14 C27 C32 68(4) yes . .
Cl14 C27 C33 69(3) yes . .
Cl18 C27 C26 17(2) yes . .
Cl18 C27 C28 125(3) yes . .
Cl18 C27 C30 85(3) yes . .
Cl18 C27 C31 45(6) yes . .
Cl18 C27 C32 99(5) yes . .
Cl18 C27 C33 141(3) yes . .
C26 C27 C28 114(3) yes . .
C26 C27 C30 73(3) yes . .
C26 C27 C31 29(6) yes . .
C26 C27 C32 93(6) yes . .
C26 C27 C33 130(4) yes . .
C28 C27 C30 41(3) yes . .
C28 C27 C31 87(6) yes . .
C28 C27 C32 113(6) yes . .
C28 C27 C33 73(3) yes . .
C30 C27 C31 48(6) yes . .
C30 C27 C32 118(6) yes . .
C30 C27 C33 100(4) yes . .
C31 C27 C32 94(7) yes . .
C31 C27 C33 114(7) yes . .
C32 C27 C33 45(5) yes . .
C23 C28 C27 117(4) yes . .
C23 C28 C29 39(4) yes . .
C23 C28 C30 34(4) yes . .
C23 C28 C31 89(3) yes . .
C23 C28 C33 134(4) yes . .
C23 C28 C34 111(4) yes . .
C27 C28 C29 145(6) yes . .
C27 C28 C30 84(4) yes . .
C27 C28 C31 29(3) yes . .
C27 C28 C33 60(3) yes . .
C27 C28 C34 108(3) yes . .
C29 C28 C30 69(6) yes . .
C29 C28 C31 118(6) yes . .
C29 C28 C33 114(5) yes . .
C29 C28 C34 75(5) yes . .
C30 C28 C31 56(4) yes . .
C30 C28 C33 119(4) yes . .
C30 C28 C34 128(6) yes . .
C31 C28 C33 75(3) yes . .
C31 C28 C34 118(4) yes . .
C33 C28 C34 49(3) yes . .
C22 C29 C23 83(4) yes . .
C22 C29 C28 145(6) yes . .
C22 C29 C30 121(5) yes . .
C22 C29 C34 126(6) yes . .
C23 C29 C28 94(7) yes . .
C23 C29 C30 38(4) yes . .
C23 C29 C34 151(7) yes . .
C28 C29 C30 60(5) yes . .
C28 C29 C34 63(4) yes . .
C30 C29 C34 113(5) yes . .
Cl16 C30 C23 73(5) yes . .
Cl16 C30 C24 27(3) yes . .
Cl16 C30 C25 61(3) yes . .
Cl16 C30 C26 101(4) yes . .
Cl16 C30 C27 138(5) yes . .
Cl16 C30 C28 152(5) yes . .
Cl16 C30 C29 118(4) yes . .
Cl16 C30 C31 119(6) yes . .
C23 C30 C24 76(6) yes . .
C23 C30 C25 128(7) yes . .
C23 C30 C26 172(8) yes . .
C23 C30 C27 146(8) yes . .
C23 C30 C28 91(7) yes . .
C23 C30 C29 45(5) yes . .
C23 C30 C31 167(8) yes . .
C24 C30 C25 53(4) yes . .
C24 C30 C26 97(5) yes . .
C24 C30 C27 138(6) yes . .
C24 C30 C28 165(7) yes . .
C24 C30 C29 115(6) yes . .
C24 C30 C31 112(6) yes . .
C25 C30 C26 44(2) yes . .
C25 C30 C27 85(3) yes . .
C25 C30 C28 141(5) yes . .
C25 C30 C29 158(6) yes . .
C25 C30 C31 61(4) yes . .
C26 C30 C27 41(2) yes . .
C26 C30 C28 97(4) yes . .
C26 C30 C29 141(4) yes . .
C26 C30 C31 18(4) yes . .
C27 C30 C28 56(3) yes . .
C27 C30 C29 103(5) yes . .
C27 C30 C31 25(4) yes . .
C28 C30 C29 51(4) yes . .
C28 C30 C31 80(5) yes . .
C29 C30 C31 123(6) yes . .
Cl18 C31 C25 55(3) yes . .
Cl18 C31 C26 9(5) yes . .
Cl18 C31 C27 116(8) yes . .
Cl18 C31 C28 152(4) yes . .
Cl18 C31 C30 121(5) yes . .
Cl18 C31 C32 112(5) yes . .
C25 C31 C26 56(5) yes . .
C25 C31 C27 163(8) yes . .
C25 C31 C28 116(4) yes . .
C25 C31 C30 72(4) yes . .
C25 C31 C32 146(6) yes . .
C26 C31 C27 118(11) yes . .
C26 C31 C28 161(8) yes . .
C26 C31 C30 125(7) yes . .
C26 C31 C32 107(7) yes . .
C27 C31 C28 64(6) yes . .
C27 C31 C30 107(8) yes . .
C27 C31 C32 49(5) yes . .
C28 C31 C30 44(4) yes . .
C28 C31 C32 88(5) yes . .
C30 C31 C32 127(8) yes . .
Cl14 C32 C26 109(4) yes . .
Cl14 C32 C27 76(5) yes . .
Cl14 C32 C31 110(5) yes . .
Cl14 C32 C33 84(5) yes . .
C26 C32 C27 50(4) yes . .
C26 C32 C31 24(4) yes . .
C26 C32 C33 139(5) yes . .
C27 C32 C31 37(4) yes . .
C27 C32 C33 100(6) yes . .
C31 C32 C33 115(6) yes . .
Cl11 C33 Cl14 127(3) yes 2_655 .
Cl11 C33 Cl17 58.0(18) yes 2_655 .
Cl11 C33 C27 125(4) yes 2_655 .
Cl11 C33 C28 131(3) yes 2_655 .
Cl11 C33 C32 95(5) yes 2_655 .
Cl11 C33 C34 109(5) yes 2_655 .
Cl14 C33 Cl17 100(3) yes . .
Cl14 C33 C27 53(3) yes . .
Cl14 C33 C28 88(3) yes . .
Cl14 C33 C32 54(4) yes . .
Cl14 C33 C34 123(5) yes . .
Cl17 C33 C27 150(4) yes . .
Cl17 C33 C28 158(4) yes . .
Cl17 C33 C32 122(4) yes . .
Cl17 C33 C34 115(5) yes . .
C27 C33 C28 47(2) yes . .
C27 C33 C32 35(3) yes . .
C27 C33 C34 93(4) yes . .
C28 C33 C32 79(4) yes . .
C28 C33 C34 46(3) yes . .
C32 C33 C34 123(5) yes . .
Cl15 C34 C28 157(4) yes . .
Cl15 C34 C29 120(4) yes . .
Cl15 C34 C33 117(4) yes . .
C28 C34 C29 42(4) yes . .
C28 C34 C33 86(5) yes . .
C29 C34 C33 119(6) yes . .
N1 C35 C37 177.9(11) yes . .
N2 C36 C37 172.6(15) yes . .
C35 C37 C36 113.6(10) yes . .
C35 C37 C38 119.0(9) yes . .
C36 C37 C38 126.7(11) yes . .
C37 C38 C39 122.8(9) yes . .
C37 C38 C41 119.4(9) yes . 2_756
C39 C38 C41 117.8(10) yes . 2_756
C38 C39 C40 121.1(10) yes . .
C38 C39 C41 118.5(9) yes . .
C40 C39 C41 120.2(10) yes . .
C38 C41 C39 123.7(10) yes 2_756 .
C4 C5 H5 120.193 no . .
C6 C5 H5 120.185 no . .
C11 C12 H12 118.894 no . .
C13 C12 H12 118.891 no . .
C9 C14 H14 121.523 no . .
C13 C14 H14 121.534 no . .
C18 C19 H19 119.099 no . .
C20 C19 H19 119.113 no . .
C16 C21 H21 120.423 no . .
C20 C21 H21 120.432 no . .
C39 C40 H40A 109.465 no . .
C39 C40 H40B 109.472 no . .
C39 C40 H40C 109.474 no . .
H40A C40 H40B 109.472 no . .
H40A C40 H40C 109.468 no . .
H40B C40 H40C 109.478 no . .
C38 C41 H41 118.163 no 2_756 .
C39 C41 H41 118.173 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 2.2844(14) yes 2_766
Ru1 O1 2.040(8) yes .
Ru1 O2 2.035(8) yes 2_766
Ru1 O3 2.023(9) yes .
Ru1 O4 2.039(8) yes 2_766
Ru1 N1 2.204(11) yes .
Ru2 Ru2 2.2899(15) yes 2_755
Ru2 O5 2.046(8) yes .
Ru2 O6 2.053(9) yes 2_755
Ru2 O7 2.052(12) yes .
Ru2 O8 2.016(11) yes 2_755
Ru2 N2 2.206(12) yes .
Cl1 C3 1.732(13) yes .
Cl2 C4 1.721(18) yes .
Cl3 C6 1.728(14) yes .
Cl4 C7 1.76(3) yes .
Cl5 C10 1.729(19) yes .
Cl6 C11 1.719(19) yes .
Cl7 C13 1.73(2) yes .
Cl8 C17 1.672(16) yes .
Cl9 C18 1.712(15) yes .
Cl10 C20 1.763(17) yes .
Cl11 Cl16 1.44(3) yes .
Cl11 Cl17 2.00(2) yes 2_655
Cl11 C24 1.86(4) yes .
Cl11 C33 2.24(6) yes 2_655
Cl12 Cl15 1.56(3) yes 2_655
Cl12 Cl18 2.37(2) yes .
Cl12 C25 1.76(4) yes .
Cl13 Cl15 2.34(5) yes 2_655
Cl13 Cl18 1.58(4) yes .
Cl13 C25 1.37(5) yes .
Cl13 C26 2.14(5) yes .
Cl14 C27 1.63(4) yes .
Cl14 C32 1.56(7) yes .
Cl14 C33 1.91(7) yes .
Cl15 C34 1.95(8) yes .
Cl16 C23 1.77(5) yes .
Cl16 C24 0.95(4) yes .
Cl16 C25 1.83(4) yes .
Cl16 C30 1.83(6) yes .
Cl17 C33 1.81(6) yes .
Cl18 C25 1.54(4) yes .
Cl18 C26 1.00(5) yes .
Cl18 C27 2.16(5) yes .
Cl18 C31 1.68(8) yes .
O1 C1 1.272(16) yes .
O2 C1 1.255(12) yes .
O3 C8 1.276(15) yes .
O4 C8 1.268(15) yes .
O5 C15 1.248(13) yes .
O6 C15 1.287(15) yes .
O7 C22 1.25(2) yes .
O8 C22 1.27(2) yes .
N1 C35 1.124(18) yes .
N2 C36 1.157(17) yes .
C1 C2 1.500(18) yes .
C2 C3 1.43(2) yes .
C2 C7 1.395(17) yes .
C3 C4 1.373(19) yes .
C4 C5 1.398(18) yes .
C5 C6 1.36(3) yes .
C6 C7 1.39(2) yes .
C8 C9 1.49(2) yes .
C9 C10 1.37(2) yes .
C9 C14 1.43(2) yes .
C10 C11 1.45(3) yes .
C11 C12 1.36(3) yes .
C12 C13 1.34(3) yes .
C13 C14 1.41(3) yes .
C15 C16 1.493(18) yes .
C16 C17 1.407(18) yes .
C16 C21 1.44(2) yes .
C17 C18 1.41(2) yes .
C18 C19 1.37(2) yes .
C19 C20 1.355(19) yes .
C20 C21 1.34(2) yes .
C22 C23 1.65(5) yes .
C22 C29 1.50(5) yes .
C23 C24 1.24(6) yes .
C23 C28 1.42(5) yes .
C23 C29 0.89(8) yes .
C23 C30 0.78(7) yes .
C24 C25 1.42(5) yes .
C24 C30 1.17(8) yes .
C25 C26 1.37(5) yes .
C25 C30 1.79(8) yes .
C25 C31 1.64(8) yes .
C26 C27 1.29(6) yes .
C26 C30 1.88(8) yes .
C26 C31 0.70(9) yes .
C26 C32 1.67(7) yes .
C27 C28 1.48(6) yes .
C27 C30 1.78(7) yes .
C27 C31 0.80(8) yes .
C27 C32 1.00(7) yes .
C27 C33 1.74(8) yes .
C28 C29 1.04(7) yes .
C28 C30 1.17(8) yes .
C28 C31 1.65(9) yes .
C28 C33 1.93(6) yes .
C28 C34 1.39(8) yes .
C29 C30 1.26(10) yes .
C29 C34 1.50(7) yes .
C30 C31 1.38(8) yes .
C31 C32 1.33(8) yes .
C32 C33 1.26(11) yes .
C33 C34 1.45(8) yes .
C35 C37 1.414(17) yes .
C36 C37 1.381(16) yes .
C37 C38 1.454(15) yes .
C38 C39 1.442(15) yes .
C38 C41 1.401(13) yes 2_756
C39 C40 1.509(14) yes .
C39 C41 1.382(16) yes .
C5 H5 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C19 H19 0.950 no .
C21 H21 0.950 no .
C40 H40A 0.980 no .
C40 H40B 0.980 no .
C40 H40C 0.980 no .
C41 H41 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
Cl1 Cl2 3.055(6) no .
Cl1 O2 2.895(11) no .
Cl1 C1 3.184(15) no .
Cl3 Cl4 2.76(2) no .
Cl3 Cl8 3.551(8) no 2_655
Cl4 Cl17 3.51(3) no 2_655
Cl4 O1 2.912(17) no .
Cl4 C1 3.302(18) no .
Cl5 Cl6 3.101(9) no .
Cl5 O4 2.858(9) no .
Cl5 C8 3.213(12) no .
Cl6 C16 3.448(17) no 2_756
Cl8 Cl9 3.081(7) no .
Cl8 Cl15 3.28(3) no .
Cl8 O6 2.788(9) no .
Cl8 C5 3.299(14) no 2_655
Cl8 C6 3.484(16) no 2_655
Cl8 C15 3.162(11) no .
Cl11 Cl12 3.055(15) no .
Cl11 Cl13 3.35(3) no .
Cl11 Cl15 3.56(3) no 2_655
Cl11 O7 2.953(16) no .
Cl11 C22 3.41(2) no .
Cl11 C29 3.54(6) no .
Cl12 Cl17 3.53(2) no 2_655
Cl12 C15 3.556(16) no 2_655
Cl12 C16 3.54(2) no 2_655
Cl12 C22 3.53(2) no 2_655
Cl12 C29 3.13(7) no 2_655
Cl12 C33 3.26(7) no 2_655
Cl13 C15 3.43(3) no 2_655
Cl13 C16 3.36(4) no 2_655
Cl13 C29 3.39(8) no 2_655
Cl14 C36 3.537(17) no 2_655
Cl14 C37 3.461(13) no 2_655
Cl15 Cl17 3.11(3) no .
Cl15 O6 3.49(2) no .
Cl15 O8 3.25(2) no .
Cl15 C22 3.44(3) no .
Cl16 O7 3.02(4) no .
Cl16 C32 3.48(8) no 2_655
Cl16 C34 3.55(7) no 2_655
Cl17 N1 3.30(2) no 2_655
Cl17 C35 3.54(2) no 2_655
Cl18 O5 3.422(16) no 2_655
Cl18 O7 3.432(18) no 2_655
Cl18 C23 3.42(4) no .
O1 O3 3.578(10) no 2_766
O1 C7 2.787(17) no .
O1 C8 3.582(14) no .
O1 C8 3.463(13) no 2_766
O2 C3 2.926(16) no .
O2 C7 3.572(13) no .
O2 C8 3.524(16) no .
O2 C8 3.503(15) no 2_766
O3 C1 3.533(16) no .
O3 C1 3.426(13) no 2_766
O3 C14 2.70(2) no .
O3 C35 3.588(14) no .
O4 C1 3.528(13) no .
O4 C1 3.508(15) no 2_766
O4 C10 2.92(2) no .
O5 C21 2.677(17) no .
O5 C22 3.51(2) no .
O5 C22 3.488(19) no 2_755
O6 C17 2.929(16) no .
O6 C22 3.49(3) no .
O6 C22 3.524(17) no 2_755
O7 C15 3.484(19) no .
O7 C15 3.562(15) no 2_755
O7 C24 2.90(4) no .
O7 C26 3.23(4) no 2_655
O7 C28 3.47(4) no .
O7 C30 3.12(6) no .
O7 C31 3.45(6) no 2_655
O7 C32 3.05(7) no 2_655
O8 C15 3.480(19) no .
O8 C15 3.541(13) no 2_755
O8 C28 2.85(4) no .
O8 C30 3.24(7) no .
O8 C34 2.88(5) no .
N1 C36 3.353(17) no .
N1 C38 3.470(16) no .
N1 C41 3.534(17) no 2_756
N2 C35 3.303(17) no .
N2 C40 3.455(17) no .
C2 C5 2.79(2) no .
C3 C6 2.779(18) no .
C4 C7 2.77(2) no .
C9 C12 2.77(3) no .
C10 C13 2.78(3) no .
C11 C14 2.81(3) no .
C11 C21 3.45(3) no 2_756
C14 C40 3.55(3) no 2_756
C16 C19 2.75(2) no .
C17 C20 2.80(2) no .
C18 C21 2.774(19) no .
C22 C25 3.59(4) no 2_655
C23 C24 3.54(5) no 2_655
C23 C25 3.39(5) no 2_655
C23 C26 3.57(6) no 2_655
C23 C31 3.48(9) no 2_655
C23 C32 3.07(6) no .
C23 C32 3.48(8) no 2_655
C24 C24 3.54(5) no 2_655
C24 C26 3.59(6) no 2_655
C24 C27 3.59(6) no 2_655
C24 C28 3.52(6) no 2_655
C24 C29 3.33(7) no 2_655
C24 C30 3.38(7) no 2_655
C24 C31 3.28(9) no 2_655
C24 C32 3.29(6) no .
C24 C32 3.04(8) no 2_655
C24 C34 3.29(7) no .
C24 C34 3.09(8) no 2_655
C25 C28 3.60(6) no 2_655
C25 C29 3.04(8) no 2_655
C25 C30 3.54(8) no 2_655
C25 C33 3.37(8) no 2_655
C25 C34 2.93(8) no 2_655
C26 C29 3.50(8) no 2_655
C26 C34 3.30(8) no .
C29 C31 3.54(10) no 2_655
C29 C32 2.87(8) no .
C30 C30 3.60(10) no 2_655
C35 C41 2.858(16) no 2_756
C36 C39 3.110(16) no .
C36 C40 2.938(16) no .
C37 C40 3.012(16) no .
C38 C38 2.850(15) no 2_756
C39 C39 2.842(14) no 2_756
C41 C41 2.756(15) no 2_756
Cl1 C6 3.582(17) no 2_666
Cl1 C41 3.522(10) no 1_565
Cl2 C8 3.400(13) no 2_666
Cl2 C9 3.340(19) no 2_666
Cl2 C14 3.58(2) no 2_666
Cl3 N2 3.418(11) no 1_455
Cl3 C36 3.211(11) no 1_455
Cl3 C37 3.478(11) no 1_455
Cl6 Cl16 3.21(3) no 1_556
Cl7 O8 3.589(13) no 1_556
Cl9 Cl13 3.55(3) no 1_545
Cl13 Cl9 3.55(3) no 1_565
Cl16 Cl6 3.21(3) no 1_554
O2 C5 3.271(18) no 2_666
O8 Cl7 3.589(13) no 1_554
O8 C12 3.49(3) no 1_554
N2 Cl3 3.418(11) no 1_655
C2 C4 3.48(2) no 2_666
C4 C2 3.48(2) no 2_666
C5 O2 3.271(18) no 2_666
C6 Cl1 3.582(17) no 2_666
C8 Cl2 3.400(13) no 2_666
C9 Cl2 3.340(19) no 2_666
C12 O8 3.49(3) no 1_556
C12 C23 3.59(4) no 1_556
C12 C28 3.57(4) no 1_556
C14 Cl2 3.58(2) no 2_666
C23 C12 3.59(4) no 1_554
C28 C12 3.57(4) no 1_554
C36 Cl3 3.211(11) no 1_655
C37 Cl3 3.478(11) no 1_655
C41 Cl1 3.522(10) no 1_545
Cl2 H5 2.7751 no .
Cl3 H5 2.7861 no .
Cl6 H12 2.7667 no .
Cl7 H12 2.7881 no .
Cl7 H14 2.7734 no .
Cl7 H40C 3.0240 no 2_756
Cl8 H5 3.0948 no 2_655
Cl9 H19 2.7809 no .
Cl10 H19 2.7809 no .
Cl10 H21 2.7715 no .
Cl10 H40B 3.2962 no .
Cl14 H40A 3.3362 no 2_655
Cl18 H21 3.4269 no 2_655
O3 H14 2.3794 no .
O3 H41 3.1078 no 2_756
O5 H12 3.4236 no 2_756
O5 H21 2.3452 no .
O5 H40C 3.4883 no .
N1 H41 2.9205 no 2_756
N2 H40A 3.2578 no .
N2 H40C 2.8761 no .
C3 H5 3.2662 no .
C7 H5 3.2498 no .
C8 H14 2.5985 no .
C9 H40B 3.5796 no 2_756
C10 H12 3.2801 no .
C10 H14 3.3028 no .
C11 H21 3.3910 no 2_756
C12 H14 3.2588 no .
C12 H21 3.4949 no 2_756
C12 H40C 3.5010 no 2_756
C13 H40C 2.8598 no 2_756
C14 H12 3.2516 no .
C14 H40B 3.2294 no 2_756
C14 H40C 3.0943 no 2_756
C15 H21 2.6088 no .
C17 H19 3.2663 no .
C17 H21 3.3213 no .
C19 H21 3.2082 no .
C21 H19 3.1988 no .
C35 H41 2.5032 no 2_756
C36 H40A 2.7774 no .
C36 H40C 2.5824 no .
C37 H40A 2.8933 no .
C37 H40C 3.0217 no .
C37 H41 2.5994 no 2_756
C38 H40A 2.7652 no .
C38 H40B 3.3620 no .
C38 H40C 2.8591 no .
C38 H41 3.2831 no .
C39 H41 3.2901 no 2_756
C40 H14 3.5413 no 2_756
C40 H21 3.1128 no .
C40 H41 2.6334 no .
C41 H14 3.4826 no 2_756
C41 H40A 3.1497 no .
C41 H40B 2.5477 no .
C41 H40C 3.1092 no .
H14 H40B 3.2604 no 2_756
H14 H40C 3.2427 no 2_756
H14 H41 3.1448 no 2_756
H21 H40A 3.0295 no .
H21 H40B 2.9558 no .
H21 H40C 2.8249 no .
H40A H41 3.3371 no .
H40B H41 2.3074 no .
H40C H41 3.2520 no .
Cl1 H40B 3.1316 no 1_565
Cl1 H41 2.9624 no 1_565
Cl12 H19 2.9672 no 1_565
Cl13 H19 3.1241 no 1_565
Cl16 H12 3.1462 no 1_554
O2 H5 2.9328 no 2_666
O2 H41 3.5938 no 1_565
O4 H5 3.0677 no 2_666
O8 H12 2.6766 no 1_554
N1 H5 3.5669 no 1_655
C22 H12 2.8028 no 1_554
C23 H12 2.6950 no 1_554
C24 H12 3.4080 no 1_554
C28 H12 2.8135 no 1_554
C29 H12 2.8900 no 1_554
C30 H12 2.9126 no 1_554
H5 O2 2.9328 no 2_666
H5 O4 3.0677 no 2_666
H5 N1 3.5669 no 1_455
H12 Cl16 3.1462 no 1_556
H12 O8 2.6766 no 1_556
H12 C22 2.8028 no 1_556
H12 C23 2.6950 no 1_556
H12 C24 3.4080 no 1_556
H12 C28 2.8135 no 1_556
H12 C29 2.8900 no 1_556
H12 C30 2.9126 no 1_556
H19 Cl12 2.9672 no 1_545
H19 Cl13 3.1241 no 1_545
H40B Cl1 3.1316 no 1_545
H41 Cl1 2.9624 no 1_545
H41 O2 3.5938 no 1_545
