#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342241.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_4342241
loop_
_publ_author_name
'Kosaka, Wataru'
'Morita, Takaumi'
'Yokoyama, Taiga'
'Zhang, Jun'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Fully Electron-Transferred Donor/Acceptor Layered Frameworks with
 TCNQ(2-).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1518
_journal_page_last               1527
_journal_paper_doi               10.1021/ic502513p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C42 H48 O10.5 Ru2'
_chemical_formula_sum            'C42 H48 O10.5 Ru2'
_chemical_formula_weight         922.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.546(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.4595(9)
_cell_length_b                   21.3458(19)
_cell_length_c                   20.198(2)
_cell_measurement_reflns_used    13094
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_cell_volume                     3964.9(7)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.962
_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  0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23983
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         4.231
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1888.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0416P)²+5.8049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                6300
_reflns_number_total             6709
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic502513p_si_007.cif
_cod_data_source_block           '_100315'
_cod_depositor_comments
'Adding full bibliography for 4342238--4342248.cif.'
_cod_original_cell_volume        3965.0(7)
_cod_database_code               4342241
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru(1) Ru 0.88277(2) 0.61583(2) 0.29963(2) 0.01620(8) Uani 1 4 d .
Ru(2) Ru 1.04056(2) 0.67085(2) 0.25355(2) 0.01524(8) Uani 1 4 d .
O(1) O 1.0199(2) 0.62641(9) 0.39438(9) 0.0216(4) Uani 1 4 d .
O(2) O 1.1763(2) 0.68159(9) 0.34896(9) 0.0212(4) Uani 1 4 d .
O(3) O 0.99257(19) 0.53516(8) 0.28837(9) 0.0204(4) Uani 1 4 d .
O(4) O 1.14884(19) 0.58937(8) 0.24255(9) 0.0199(4) Uani 1 4 d .
O(5) O 0.7475(2) 0.60611(8) 0.20389(9) 0.0204(4) Uani 1 4 d .
O(6) O 0.9049(2) 0.66020(8) 0.15870(9) 0.0199(4) Uani 1 4 d .
O(7) O 0.7773(2) 0.69788(8) 0.31284(9) 0.0213(4) Uani 1 4 d .
O(8) O 0.93306(19) 0.75225(8) 0.26693(9) 0.0205(4) Uani 1 4 d .
O(9) O 0.7269(2) 0.55347(10) 0.34675(10) 0.0312(5) Uani 1 4 d .
O(10) O 1.20978(19) 0.71694(8) 0.19896(9) 0.0186(4) Uani 1 4 d .
O(11) O 0.8635(5) 0.4585(2) -0.0322(2) 0.0397(11) Uani 0.5 4 d .
C(1) C 1.1375(3) 0.65699(12) 0.39908(13) 0.0189(5) Uani 1 4 d .
C(2) C 1.2361(3) 0.66418(12) 0.46793(13) 0.0209(5) Uani 1 4 d .
C(3) C 1.1819(3) 0.66984(13) 0.52680(14) 0.0267(6) Uani 1 4 d .
C(4) C 1.0241(4) 0.67025(18) 0.52539(17) 0.0431(8) Uani 1 4 d .
C(5) C 1.2816(4) 0.67872(15) 0.58858(15) 0.0368(7) Uani 1 4 d .
C(6) C 1.4287(4) 0.68029(16) 0.59353(17) 0.0432(8) Uani 1 4 d .
C(7) C 1.4817(4) 0.67358(17) 0.53520(18) 0.0427(8) Uani 1 4 d .
C(8) C 1.3848(3) 0.66637(15) 0.47267(16) 0.0322(7) Uani 1 4 d .
C(9) C 1.1030(3) 0.53881(12) 0.26319(12) 0.0195(5) Uani 1 4 d .
C(10) C 1.1823(3) 0.48004(12) 0.25535(14) 0.0213(5) Uani 1 4 d .
C(11) C 1.1840(3) 0.42794(13) 0.29828(15) 0.0269(6) Uani 1 4 d .
C(12) C 1.1181(4) 0.42822(15) 0.35934(17) 0.0391(8) Uani 1 4 d .
C(13) C 1.2536(3) 0.37427(14) 0.28373(18) 0.0337(7) Uani 1 4 d .
C(14) C 1.3199(4) 0.37083(14) 0.22963(19) 0.0381(8) Uani 1 4 d .
C(15) C 1.3207(3) 0.42299(15) 0.18902(17) 0.0360(7) Uani 1 4 d .
C(16) C 1.2525(3) 0.47733(13) 0.20220(15) 0.0266(6) Uani 1 4 d .
C(17) C 0.7853(3) 0.63112(12) 0.15368(13) 0.0191(5) Uani 1 4 d .
C(18) C 0.6860(3) 0.62804(12) 0.08427(13) 0.0199(5) Uani 1 4 d .
C(19) C 0.5614(3) 0.58996(13) 0.06869(14) 0.0228(6) Uani 1 4 d .
C(20) C 0.5133(3) 0.54772(15) 0.11892(15) 0.0322(7) Uani 1 4 d .
C(21) C 0.4776(3) 0.59122(14) 0.00169(15) 0.0280(6) Uani 1 4 d .
C(22) C 0.5125(3) 0.62877(14) -0.04790(15) 0.0296(6) Uani 1 4 d .
C(23) C 0.6342(4) 0.66680(13) -0.03190(15) 0.0304(7) Uani 1 4 d .
C(24) C 0.7198(3) 0.66603(12) 0.03358(14) 0.0252(6) Uani 1 4 d .
C(25) C 0.8266(3) 0.74885(13) 0.29526(13) 0.0205(5) Uani 1 4 d .
C(26) C 0.7572(3) 0.80914(13) 0.30767(13) 0.0213(5) Uani 1 4 d .
C(27) C 0.6714(3) 0.81552(14) 0.35560(15) 0.0268(6) Uani 1 4 d .
C(28) C 0.6382(4) 0.76306(15) 0.39943(16) 0.0353(7) Uani 1 4 d .
C(29) C 0.6183(3) 0.87525(15) 0.36469(16) 0.0334(7) Uani 1 4 d .
C(30) C 0.6477(3) 0.92667(14) 0.32856(16) 0.0333(7) Uani 1 4 d .
C(31) C 0.7319(3) 0.92025(14) 0.28147(15) 0.0305(6) Uani 1 4 d .
C(32) C 0.7868(3) 0.86175(13) 0.27182(14) 0.0246(6) Uani 1 4 d .
C(33) C 0.7781(4) 0.51247(17) 0.40445(18) 0.0422(8) Uani 1 4 d .
C(34) C 0.6553(4) 0.50846(19) 0.43939(18) 0.0472(9) Uani 1 4 d .
C(35) C 0.5235(4) 0.5151(2) 0.3811(2) 0.0495(9) Uani 1 4 d .
C(36) C 0.5733(3) 0.56074(18) 0.33443(18) 0.0402(8) Uani 1 4 d .
C(37) C 1.3602(3) 0.71659(14) 0.23627(15) 0.0276(6) Uani 1 4 d .
C(38) C 1.4487(3) 0.72828(16) 0.18298(16) 0.0334(7) Uani 1 4 d .
C(39) C 1.3393(3) 0.72048(15) 0.11418(15) 0.0304(6) Uani 1 4 d .
C(40) C 1.2110(3) 0.68989(14) 0.13315(14) 0.0263(6) Uani 1 4 d .
C(41) C 1.0001(10) 0.5627(5) 0.0396(6) 0.050(3) Uani 0.5 4 d .
C(42) C 1.0204(12) 0.5316(5) 0.0338(5) 0.048(2) Uani 0.5 4 d .
C(43) C 0.8796(4) 0.52041(19) -0.0071(2) 0.0570(11) Uani 1 4 d .
H(4A) H 0.96788 0.66345 0.47863 0.0517 Uiso 1 4 calc R
H(4B) H 1.00266 0.63677 0.55478 0.0517 Uiso 1 4 calc R
H(4C) H 0.99765 0.71079 0.54182 0.0517 Uiso 1 4 calc R
H(5) H 1.24682 0.68388 0.6287 0.0442 Uiso 1 4 calc R
H(6) H 1.49416 0.68593 0.63661 0.0518 Uiso 1 4 calc R
H(7) H 1.58351 0.67394 0.53826 0.0512 Uiso 1 4 calc R
H(8) H 1.42044 0.6629 0.43259 0.0386 Uiso 1 4 calc R
H(12A) H 1.07314 0.46907 0.3629 0.0470 Uiso 1 4 calc R
H(12B) H 1.04403 0.39533 0.35423 0.0470 Uiso 1 4 calc R
H(12C) H 1.19425 0.42045 0.40063 0.0470 Uiso 1 4 calc R
H(13) H 1.25596 0.33853 0.31199 0.0404 Uiso 1 4 calc R
H(14) H 1.36442 0.33296 0.22042 0.0457 Uiso 1 4 calc R
H(15) H 1.36773 0.42148 0.15235 0.0431 Uiso 1 4 calc R
H(16) H 1.2536 0.51324 0.17456 0.0319 Uiso 1 4 calc R
H(20A) H 0.58135 0.55147 0.1635 0.0386 Uiso 1 4 calc R
H(20B) H 0.4157 0.55996 0.12278 0.0386 Uiso 1 4 calc R
H(20C) H 0.51151 0.50425 0.10316 0.0386 Uiso 1 4 calc R
H(21) H 0.39382 0.56532 -0.01013 0.0336 Uiso 1 4 calc R
H(22) H 0.453 0.62848 -0.09288 0.0355 Uiso 1 4 calc R
H(23) H 0.65852 0.69308 -0.06554 0.0364 Uiso 1 4 calc R
H(24) H 0.8037 0.69193 0.04457 0.0303 Uiso 1 4 calc R
H(28A) H 0.68166 0.7241 0.38781 0.0423 Uiso 1 4 calc R
H(28B) H 0.67876 0.77306 0.44749 0.0423 Uiso 1 4 calc R
H(28C) H 0.53266 0.75786 0.39153 0.0423 Uiso 1 4 calc R
H(29) H 0.56012 0.88066 0.39675 0.0400 Uiso 1 4 calc R
H(30) H 0.60991 0.96659 0.33609 0.0399 Uiso 1 4 calc R
H(31) H 0.75172 0.95537 0.25621 0.0366 Uiso 1 4 calc R
H(32) H 0.84609 0.85719 0.2401 0.0295 Uiso 1 4 calc R
H(33A) H 0.86601 0.53004 0.43544 0.0506 Uiso 1 4 calc R
H(33B) H 0.80181 0.47052 0.38914 0.0506 Uiso 1 4 calc R
H(34A) H 0.66022 0.54273 0.47288 0.0567 Uiso 1 4 calc R
H(34B) H 0.65526 0.46771 0.4628 0.0567 Uiso 1 4 calc R
H(35A) H 0.49615 0.47437 0.35817 0.0594 Uiso 1 4 calc R
H(35B) H 0.43951 0.53182 0.39695 0.0594 Uiso 1 4 calc R
H(36A) H 0.5267 0.55131 0.28628 0.0483 Uiso 1 4 calc R
H(36B) H 0.54814 0.60416 0.34458 0.0483 Uiso 1 4 calc R
H(37A) H 1.3861 0.67569 0.25899 0.0331 Uiso 1 4 calc R
H(37B) H 1.37827 0.75 0.27124 0.0331 Uiso 1 4 calc R
H(38A) H 1.52877 0.69752 0.18778 0.0401 Uiso 1 4 calc R
H(38B) H 1.49039 0.77103 0.18763 0.0401 Uiso 1 4 calc R
H(39A) H 1.31227 0.76157 0.0921 0.0365 Uiso 1 4 calc R
H(39B) H 1.37937 0.69351 0.08311 0.0365 Uiso 1 4 calc R
H(40A) H 1.11972 0.69957 0.09924 0.0315 Uiso 1 4 calc R
H(40B) H 1.22345 0.64386 0.13652 0.0315 Uiso 1 4 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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)
;
C C 0.0033 0.0016
;
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
Ru(2) Ru(1) O(1) 89.58(6) yes . .
Ru(2) Ru(1) O(3) 89.44(6) yes . .
Ru(2) Ru(1) O(5) 89.46(6) yes . .
Ru(2) Ru(1) O(7) 89.89(6) yes . .
Ru(2) Ru(1) O(9) 176.65(6) yes . .
O(1) Ru(1) O(3) 88.28(7) yes . .
O(1) Ru(1) O(5) 179.04(8) yes . .
O(1) Ru(1) O(7) 90.30(7) yes . .
O(1) Ru(1) O(9) 90.24(7) yes . .
O(3) Ru(1) O(5) 91.75(7) yes . .
O(3) Ru(1) O(7) 178.43(7) yes . .
O(3) Ru(1) O(9) 87.21(8) yes . .
O(5) Ru(1) O(7) 89.67(7) yes . .
O(5) Ru(1) O(9) 90.72(7) yes . .
O(7) Ru(1) O(9) 93.46(8) yes . .
Ru(1) Ru(2) O(2) 89.98(6) yes . .
Ru(1) Ru(2) O(4) 89.93(6) yes . .
Ru(1) Ru(2) O(6) 89.89(6) yes . .
Ru(1) Ru(2) O(8) 89.45(6) yes . .
Ru(1) Ru(2) O(10) 173.12(5) yes . .
O(2) Ru(2) O(4) 88.74(7) yes . .
O(2) Ru(2) O(6) 179.83(8) yes . .
O(2) Ru(2) O(8) 90.12(7) yes . .
O(2) Ru(2) O(10) 92.76(7) yes . .
O(4) Ru(2) O(6) 91.36(7) yes . .
O(4) Ru(2) O(8) 178.71(7) yes . .
O(4) Ru(2) O(10) 83.84(7) yes . .
O(6) Ru(2) O(8) 89.77(7) yes . .
O(6) Ru(2) O(10) 87.38(7) yes . .
O(8) Ru(2) O(10) 96.84(7) yes . .
Ru(1) O(1) C(1) 118.35(17) yes . .
Ru(2) O(2) C(1) 117.80(16) yes . .
Ru(1) O(3) C(9) 118.65(16) yes . .
Ru(2) O(4) C(9) 117.80(18) yes . .
Ru(1) O(5) C(17) 118.52(16) yes . .
Ru(2) O(6) C(17) 118.53(17) yes . .
Ru(1) O(7) C(25) 118.16(18) yes . .
Ru(2) O(8) C(25) 118.53(17) yes . .
Ru(1) O(9) C(33) 123.09(18) yes . .
Ru(1) O(9) C(36) 125.42(19) yes . .
C(33) O(9) C(36) 110.0(3) yes . .
Ru(2) O(10) C(37) 116.52(16) yes . .
Ru(2) O(10) C(40) 114.42(15) yes . .
C(37) O(10) C(40) 104.9(2) yes . .
C(41) O(11) C(42) 29.9(7) yes 3_765 3_765
C(41) O(11) C(43) 108.4(5) yes 3_765 .
C(42) O(11) C(43) 79.2(6) yes 3_765 .
O(1) C(1) O(2) 124.3(2) yes . .
O(1) C(1) C(2) 117.8(2) yes . .
O(2) C(1) C(2) 117.9(2) yes . .
C(1) C(2) C(3) 121.7(3) yes . .
C(1) C(2) C(8) 118.0(3) yes . .
C(3) C(2) C(8) 120.2(2) yes . .
C(2) C(3) C(4) 123.2(2) yes . .
C(2) C(3) C(5) 117.8(3) yes . .
C(4) C(3) C(5) 118.9(3) yes . .
C(3) C(5) C(6) 122.2(3) yes . .
C(5) C(6) C(7) 119.7(3) yes . .
C(6) C(7) C(8) 119.4(3) yes . .
C(2) C(8) C(7) 120.7(3) yes . .
O(3) C(9) O(4) 124.2(2) yes . .
O(3) C(9) C(10) 118.3(2) yes . .
O(4) C(9) C(10) 117.5(2) yes . .
C(9) C(10) C(11) 122.2(3) yes . .
C(9) C(10) C(16) 117.5(2) yes . .
C(11) C(10) C(16) 120.3(3) yes . .
C(10) C(11) C(12) 123.6(3) yes . .
C(10) C(11) C(13) 117.3(3) yes . .
C(12) C(11) C(13) 119.0(3) yes . .
C(11) C(13) C(14) 122.5(3) yes . .
C(13) C(14) C(15) 119.5(3) yes . .
C(14) C(15) C(16) 119.5(3) yes . .
C(10) C(16) C(15) 120.8(3) yes . .
O(5) C(17) O(6) 123.6(2) yes . .
O(5) C(17) C(18) 119.9(2) yes . .
O(6) C(17) C(18) 116.6(2) yes . .
C(17) C(18) C(19) 123.0(2) yes . .
C(17) C(18) C(24) 117.3(2) yes . .
C(19) C(18) C(24) 119.6(2) yes . .
C(18) C(19) C(20) 124.4(2) yes . .
C(18) C(19) C(21) 117.4(3) yes . .
C(20) C(19) C(21) 118.1(2) yes . .
C(19) C(21) C(22) 122.4(3) yes . .
C(21) C(22) C(23) 119.8(3) yes . .
C(22) C(23) C(24) 119.1(3) yes . .
C(18) C(24) C(23) 121.7(3) yes . .
O(7) C(25) O(8) 123.9(3) yes . .
O(7) C(25) C(26) 119.2(3) yes . .
O(8) C(25) C(26) 116.9(2) yes . .
C(25) C(26) C(27) 123.1(3) yes . .
C(25) C(26) C(32) 117.1(3) yes . .
C(27) C(26) C(32) 119.7(3) yes . .
C(26) C(27) C(28) 124.4(3) yes . .
C(26) C(27) C(29) 117.5(3) yes . .
C(28) C(27) C(29) 118.0(3) yes . .
C(27) C(29) C(30) 122.1(3) yes . .
C(29) C(30) C(31) 120.3(3) yes . .
C(30) C(31) C(32) 118.8(3) yes . .
C(26) C(32) C(31) 121.6(3) yes . .
O(9) C(33) C(34) 105.3(3) yes . .
C(33) C(34) C(35) 102.6(3) yes . .
C(34) C(35) C(36) 103.1(3) yes . .
O(9) C(36) C(35) 106.0(3) yes . .
O(10) C(37) C(38) 105.4(2) yes . .
C(37) C(38) C(39) 104.8(2) yes . .
C(38) C(39) C(40) 103.3(2) yes . .
O(10) C(40) C(39) 103.9(2) yes . .
O(11) C(41) C(42) 52.4(11) yes 3_765 .
O(11) C(41) C(43) 107.6(7) yes 3_765 .
C(42) C(41) C(43) 63.4(11) yes . .
O(11) C(42) C(41) 97.7(14) yes 3_765 .
O(11) C(42) C(42) 98.4(8) yes 3_765 3_765
O(11) C(42) C(43) 143.7(9) yes 3_765 .
O(11) C(42) C(43) 58.1(6) yes 3_765 3_765
C(41) C(42) C(42) 140.3(13) yes . 3_765
C(41) C(42) C(43) 90.1(12) yes . .
C(41) C(42) C(43) 153.3(16) yes . 3_765
C(42) C(42) C(43) 56.8(5) yes 3_765 .
C(42) C(42) C(43) 46.5(4) yes 3_765 3_765
C(43) C(42) C(43) 103.3(6) yes . 3_765
O(11) C(43) C(41) 138.7(5) yes . .
O(11) C(43) C(42) 112.1(5) yes . .
O(11) C(43) C(42) 42.7(4) yes . 3_765
C(41) C(43) C(42) 26.6(6) yes . .
C(41) C(43) C(42) 101.2(6) yes . 3_765
C(42) C(43) C(42) 76.7(6) yes . 3_765
C(3) C(4) H(4A) 109.466 no . .
C(3) C(4) H(4B) 109.468 no . .
C(3) C(4) H(4C) 109.478 no . .
H(4A) C(4) H(4B) 109.468 no . .
H(4A) C(4) H(4C) 109.469 no . .
H(4B) C(4) H(4C) 109.478 no . .
C(3) C(5) H(5) 118.916 no . .
C(6) C(5) H(5) 118.910 no . .
C(5) C(6) H(6) 120.124 no . .
C(7) C(6) H(6) 120.127 no . .
C(6) C(7) H(7) 120.304 no . .
C(8) C(7) H(7) 120.311 no . .
C(2) C(8) H(8) 119.652 no . .
C(7) C(8) H(8) 119.649 no . .
C(11) C(12) H(12A) 109.471 no . .
C(11) C(12) H(12B) 109.480 no . .
C(11) C(12) H(12C) 109.476 no . .
H(12A) C(12) H(12B) 109.472 no . .
H(12A) C(12) H(12C) 109.462 no . .
H(12B) C(12) H(12C) 109.465 no . .
C(11) C(13) H(13) 118.765 no . .
C(14) C(13) H(13) 118.761 no . .
C(13) C(14) H(14) 120.253 no . .
C(15) C(14) H(14) 120.275 no . .
C(14) C(15) H(15) 120.231 no . .
C(16) C(15) H(15) 120.229 no . .
C(10) C(16) H(16) 119.592 no . .
C(15) C(16) H(16) 119.586 no . .
C(19) C(20) H(20A) 109.466 no . .
C(19) C(20) H(20B) 109.455 no . .
C(19) C(20) H(20C) 109.466 no . .
H(20A) C(20) H(20B) 109.481 no . .
H(20A) C(20) H(20C) 109.485 no . .
H(20B) C(20) H(20C) 109.475 no . .
C(19) C(21) H(21) 118.821 no . .
C(22) C(21) H(21) 118.825 no . .
C(21) C(22) H(22) 120.072 no . .
C(23) C(22) H(22) 120.078 no . .
C(22) C(23) H(23) 120.461 no . .
C(24) C(23) H(23) 120.452 no . .
C(18) C(24) H(24) 119.168 no . .
C(23) C(24) H(24) 119.180 no . .
C(27) C(28) H(28A) 109.478 no . .
C(27) C(28) H(28B) 109.473 no . .
C(27) C(28) H(28C) 109.483 no . .
H(28A) C(28) H(28B) 109.475 no . .
H(28A) C(28) H(28C) 109.459 no . .
H(28B) C(28) H(28C) 109.459 no . .
C(27) C(29) H(29) 118.935 no . .
C(30) C(29) H(29) 118.930 no . .
C(29) C(30) H(30) 119.875 no . .
C(31) C(30) H(30) 119.862 no . .
C(30) C(31) H(31) 120.593 no . .
C(32) C(31) H(31) 120.592 no . .
C(26) C(32) H(32) 119.215 no . .
C(31) C(32) H(32) 119.193 no . .
O(9) C(33) H(33A) 110.685 no . .
O(9) C(33) H(33B) 110.671 no . .
C(34) C(33) H(33A) 110.695 no . .
C(34) C(33) H(33B) 110.683 no . .
H(33A) C(33) H(33B) 108.786 no . .
C(33) C(34) H(34A) 111.245 no . .
C(33) C(34) H(34B) 111.253 no . .
C(35) C(34) H(34A) 111.252 no . .
C(35) C(34) H(34B) 111.255 no . .
H(34A) C(34) H(34B) 109.155 no . .
C(34) C(35) H(35A) 111.142 no . .
C(34) C(35) H(35B) 111.138 no . .
C(36) C(35) H(35A) 111.148 no . .
C(36) C(35) H(35B) 111.156 no . .
H(35A) C(35) H(35B) 109.090 no . .
O(9) C(36) H(36A) 110.535 no . .
O(9) C(36) H(36B) 110.525 no . .
C(35) C(36) H(36A) 110.528 no . .
C(35) C(36) H(36B) 110.524 no . .
H(36A) C(36) H(36B) 108.693 no . .
O(10) C(37) H(37A) 110.655 no . .
O(10) C(37) H(37B) 110.649 no . .
C(38) C(37) H(37A) 110.663 no . .
C(38) C(37) H(37B) 110.651 no . .
H(37A) C(37) H(37B) 108.776 no . .
C(37) C(38) H(38A) 110.791 no . .
C(37) C(38) H(38B) 110.793 no . .
C(39) C(38) H(38A) 110.778 no . .
C(39) C(38) H(38B) 110.797 no . .
H(38A) C(38) H(38B) 108.859 no . .
C(38) C(39) H(39A) 111.105 no . .
C(38) C(39) H(39B) 111.117 no . .
C(40) C(39) H(39A) 111.110 no . .
C(40) C(39) H(39B) 111.120 no . .
H(39A) C(39) H(39B) 109.060 no . .
O(10) C(40) H(40A) 110.972 no . .
O(10) C(40) H(40B) 110.985 no . .
C(39) C(40) H(40A) 110.979 no . .
C(39) C(40) H(40B) 110.967 no . .
H(40A) C(40) H(40B) 108.981 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
Ru(1) Ru(2) 2.2637(5) yes .
Ru(1) O(1) 2.0576(17) yes .
Ru(1) O(3) 2.0509(18) yes .
Ru(1) O(5) 2.0640(17) yes .
Ru(1) O(7) 2.0636(18) yes .
Ru(1) O(9) 2.347(2) yes .
Ru(2) O(2) 2.0631(17) yes .
Ru(2) O(4) 2.0567(18) yes .
Ru(2) O(6) 2.0536(17) yes .
Ru(2) O(8) 2.0627(18) yes .
Ru(2) O(10) 2.361(2) yes .
O(1) C(1) 1.274(3) yes .
O(2) C(1) 1.269(3) yes .
O(3) C(9) 1.267(3) yes .
O(4) C(9) 1.269(3) yes .
O(5) C(17) 1.269(3) yes .
O(6) C(17) 1.273(3) yes .
O(7) C(25) 1.267(3) yes .
O(8) C(25) 1.272(4) yes .
O(9) C(33) 1.447(4) yes .
O(9) C(36) 1.424(4) yes .
O(10) C(37) 1.446(3) yes .
O(10) C(40) 1.452(3) yes .
O(11) C(41) 1.408(12) yes 3_765
O(11) C(42) 1.126(12) yes 3_765
O(11) C(43) 1.410(6) yes .
C(1) C(2) 1.490(3) yes .
C(2) C(3) 1.406(4) yes .
C(2) C(8) 1.389(4) yes .
C(3) C(4) 1.486(5) yes .
C(3) C(5) 1.390(4) yes .
C(5) C(6) 1.372(5) yes .
C(6) C(7) 1.392(5) yes .
C(7) C(8) 1.385(4) yes .
C(9) C(10) 1.489(4) yes .
C(10) C(11) 1.408(4) yes .
C(10) C(16) 1.389(5) yes .
C(11) C(12) 1.506(5) yes .
C(11) C(13) 1.387(4) yes .
C(13) C(14) 1.383(6) yes .
C(14) C(15) 1.384(5) yes .
C(15) C(16) 1.383(4) yes .
C(17) C(18) 1.495(3) yes .
C(18) C(19) 1.405(4) yes .
C(18) C(24) 1.400(4) yes .
C(19) C(20) 1.505(4) yes .
C(19) C(21) 1.399(4) yes .
C(21) C(22) 1.382(5) yes .
C(22) C(23) 1.384(4) yes .
C(23) C(24) 1.380(4) yes .
C(25) C(26) 1.492(4) yes .
C(26) C(27) 1.408(4) yes .
C(26) C(32) 1.400(4) yes .
C(27) C(28) 1.506(5) yes .
C(27) C(29) 1.398(4) yes .
C(29) C(30) 1.382(5) yes .
C(30) C(31) 1.383(5) yes .
C(31) C(32) 1.384(4) yes .
C(33) C(34) 1.497(6) yes .
C(34) C(35) 1.508(5) yes .
C(35) C(36) 1.506(6) yes .
C(37) C(38) 1.531(5) yes .
C(38) C(39) 1.535(4) yes .
C(39) C(40) 1.505(5) yes .
C(41) C(42) 0.708(15) yes .
C(41) C(43) 1.582(10) yes .
C(42) C(42) 1.896(14) yes 3_765
C(42) C(43) 1.414(10) yes .
C(42) C(43) 1.631(12) yes 3_765
C(4) H(4A) 0.980 no .
C(4) H(4B) 0.980 no .
C(4) H(4C) 0.980 no .
C(5) H(5) 0.950 no .
C(6) H(6) 0.950 no .
C(7) H(7) 0.950 no .
C(8) H(8) 0.950 no .
C(12) H(12A) 0.980 no .
C(12) H(12B) 0.980 no .
C(12) H(12C) 0.980 no .
C(13) H(13) 0.950 no .
C(14) H(14) 0.950 no .
C(15) H(15) 0.950 no .
C(16) H(16) 0.950 no .
C(20) H(20A) 0.980 no .
C(20) H(20B) 0.980 no .
C(20) H(20C) 0.980 no .
C(21) H(21) 0.950 no .
C(22) H(22) 0.950 no .
C(23) H(23) 0.950 no .
C(24) H(24) 0.950 no .
C(28) H(28A) 0.980 no .
C(28) H(28B) 0.980 no .
C(28) H(28C) 0.980 no .
C(29) H(29) 0.950 no .
C(30) H(30) 0.950 no .
C(31) H(31) 0.950 no .
C(32) H(32) 0.950 no .
C(33) H(33A) 0.990 no .
C(33) H(33B) 0.990 no .
C(34) H(34A) 0.990 no .
C(34) H(34B) 0.990 no .
C(35) H(35A) 0.990 no .
C(35) H(35B) 0.990 no .
C(36) H(36A) 0.990 no .
C(36) H(36B) 0.990 no .
C(37) H(37A) 0.990 no .
C(37) H(37B) 0.990 no .
C(38) H(38A) 0.990 no .
C(38) H(38B) 0.990 no .
C(39) H(39A) 0.990 no .
C(39) H(39B) 0.990 no .
C(40) H(40A) 0.990 no .
C(40) H(40B) 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
O(1) C(3) 2.905(3) no .
O(1) C(4) 2.798(4) no .
O(1) C(8) 3.548(3) no .
O(1) C(9) 3.480(3) no .
O(1) C(25) 3.531(3) no .
O(1) C(33) 3.377(4) no .
O(2) C(3) 3.589(3) no .
O(2) C(8) 2.816(3) no .
O(2) C(9) 3.494(3) no .
O(2) C(25) 3.536(3) no .
O(2) C(37) 3.259(4) no .
O(3) C(1) 3.494(3) no .
O(3) C(11) 2.896(3) no .
O(3) C(12) 2.807(4) no .
O(3) C(16) 3.550(4) no .
O(3) C(17) 3.597(3) no .
O(3) C(33) 3.475(4) no .
O(4) C(1) 3.500(3) no .
O(4) C(16) 2.778(3) no .
O(4) C(17) 3.598(3) no .
O(4) C(37) 3.392(3) no .
O(4) C(40) 3.231(4) no .
O(5) C(9) 3.594(3) no .
O(5) C(19) 2.902(3) no .
O(5) C(20) 2.762(3) no .
O(5) C(25) 3.550(3) no .
O(5) C(36) 3.556(4) no .
O(6) C(9) 3.582(3) no .
O(6) C(24) 2.720(3) no .
O(6) C(25) 3.563(3) no .
O(6) C(40) 3.123(4) no .
O(7) C(1) 3.553(3) no .
O(7) C(17) 3.534(3) no .
O(7) C(27) 2.909(4) no .
O(7) C(28) 2.793(4) no .
O(7) C(36) 3.589(4) no .
O(8) C(1) 3.547(3) no .
O(8) C(17) 3.518(3) no .
O(8) C(32) 2.730(3) no .
O(11) O(11) 3.150(6) no 3_765
C(1) C(4) 3.004(5) no .
C(2) C(6) 2.777(4) no .
C(3) C(7) 2.803(5) no .
C(5) C(8) 2.752(5) no .
C(9) C(12) 3.039(4) no .
C(10) C(14) 2.777(4) no .
C(11) C(15) 2.809(5) no .
C(13) C(16) 2.746(4) no .
C(17) C(20) 3.072(4) no .
C(18) C(22) 2.787(4) no .
C(19) C(23) 2.819(4) no .
C(21) C(24) 2.742(4) no .
C(25) C(28) 3.074(5) no .
C(26) C(30) 2.784(4) no .
C(27) C(31) 2.823(4) no .
C(29) C(32) 2.747(5) no .
C(41) C(41) 3.119(15) no 3_765
O(3) C(30) 3.352(3) no 2_645
O(3) C(31) 3.334(3) no 2_645
O(6) C(41) 3.456(12) no .
O(8) C(14) 3.435(4) no 2_755
O(10) C(13) 3.386(3) no 2_755
O(11) C(20) 3.587(5) no 3_665
O(11) C(21) 3.585(6) no 3_665
C(3) C(24) 3.521(4) no 4_565
C(5) C(24) 3.501(4) no 4_565
C(9) C(30) 3.568(4) no 2_645
C(10) C(30) 3.382(4) no 2_645
C(11) C(30) 3.556(4) no 2_645
C(13) O(10) 3.386(3) no 2_745
C(13) C(37) 3.528(4) no 2_745
C(14) O(8) 3.435(4) no 2_745
C(18) C(41) 3.584(11) no .
C(20) O(11) 3.587(5) no 3_665
C(21) O(11) 3.585(6) no 3_665
C(22) C(26) 3.578(4) no 4_464
C(22) C(27) 3.560(4) no 4_464
C(24) C(3) 3.521(4) no 4_464
C(24) C(5) 3.501(4) no 4_464
C(24) C(41) 3.429(10) no .
C(26) C(22) 3.578(4) no 4_565
C(27) C(22) 3.560(4) no 4_565
C(30) O(3) 3.352(3) no 2_655
C(30) C(9) 3.568(4) no 2_655
C(30) C(10) 3.382(4) no 2_655
C(30) C(11) 3.556(4) no 2_655
C(31) O(3) 3.334(3) no 2_655
C(37) C(13) 3.528(4) no 2_755
C(41) O(6) 3.456(12) no .
C(41) C(18) 3.584(11) no .
C(41) C(24) 3.429(10) no .
Ru(1) H(33A) 3.3327 no .
Ru(1) H(36A) 3.5901 no .
Ru(1) H(36B) 3.5004 no .
Ru(2) H(37A) 3.2463 no .
Ru(2) H(37B) 3.5571 no .
Ru(2) H(40A) 3.4270 no .
Ru(2) H(40B) 3.2906 no .
O(1) H(4A) 2.0385 no .
O(1) H(4B) 3.2893 no .
O(1) H(4C) 3.5286 no .
O(1) H(12A) 3.4767 no .
O(1) H(33A) 2.7576 no .
O(2) H(8) 2.5530 no .
O(2) H(37A) 2.9909 no .
O(2) H(37B) 3.1066 no .
O(3) H(12A) 2.0736 no .
O(3) H(12B) 3.2576 no .
O(3) H(12C) 3.5707 no .
O(3) H(33A) 3.4548 no .
O(3) H(33B) 3.3201 no .
O(4) H(16) 2.4792 no .
O(4) H(37A) 2.8624 no .
O(4) H(40B) 2.6731 no .
O(5) H(20A) 1.9740 no .
O(5) H(20B) 3.3315 no .
O(5) H(20C) 3.4240 no .
O(5) H(36A) 3.1828 no .
O(6) H(24) 2.3781 no .
O(6) H(40A) 2.7242 no .
O(6) H(40B) 3.1678 no .
O(7) H(4A) 3.4894 no .
O(7) H(28A) 2.0166 no .
O(7) H(28B) 3.4683 no .
O(7) H(28C) 3.3533 no .
O(7) H(36B) 3.1247 no .
O(8) H(32) 2.4040 no .
O(9) H(34A) 2.7737 no .
O(9) H(34B) 3.1700 no .
O(9) H(35A) 2.8115 no .
O(9) H(35B) 3.1502 no .
O(10) H(38A) 3.1060 no .
O(10) H(38B) 2.9523 no .
O(10) H(39A) 2.7361 no .
O(10) H(39B) 3.1714 no .
C(1) H(4A) 2.5267 no .
C(1) H(8) 2.6053 no .
C(2) H(4A) 2.5959 no .
C(2) H(4B) 3.1793 no .
C(2) H(4C) 3.1432 no .
C(2) H(5) 3.2523 no .
C(2) H(7) 3.2676 no .
C(3) H(6) 3.2702 no .
C(3) H(8) 3.2783 no .
C(4) H(5) 2.6113 no .
C(5) H(4A) 3.2802 no .
C(5) H(4B) 2.7181 no .
C(5) H(4C) 2.7182 no .
C(5) H(7) 3.2492 no .
C(6) H(8) 3.2545 no .
C(7) H(5) 3.2434 no .
C(8) H(6) 3.2565 no .
C(9) H(12A) 2.5726 no .
C(9) H(16) 2.5936 no .
C(10) H(12A) 2.6253 no .
C(10) H(12B) 3.1929 no .
C(10) H(12C) 3.1759 no .
C(10) H(13) 3.2473 no .
C(10) H(15) 3.2673 no .
C(11) H(14) 3.2795 no .
C(11) H(16) 3.2810 no .
C(12) H(13) 2.6202 no .
C(12) H(33B) 3.3125 no .
C(13) H(12A) 3.2934 no .
C(13) H(12B) 2.7357 no .
C(13) H(12C) 2.7357 no .
C(13) H(15) 3.2502 no .
C(14) H(16) 3.2472 no .
C(15) H(13) 3.2413 no .
C(16) H(14) 3.2513 no .
C(17) H(20A) 2.6140 no .
C(17) H(24) 2.5983 no .
C(18) H(20A) 2.6371 no .
C(18) H(20B) 3.1916 no .
C(18) H(20C) 3.1855 no .
C(18) H(21) 3.2555 no .
C(18) H(23) 3.2837 no .
C(19) H(22) 3.2879 no .
C(19) H(24) 3.2790 no .
C(20) H(21) 2.6140 no .
C(20) H(36A) 3.3539 no .
C(21) H(20A) 3.2958 no .
C(21) H(20B) 2.7280 no .
C(21) H(20C) 2.7280 no .
C(21) H(23) 3.2539 no .
C(22) H(24) 3.2380 no .
C(23) H(21) 3.2442 no .
C(24) H(22) 3.2428 no .
C(25) H(28A) 2.6179 no .
C(25) H(32) 2.5923 no .
C(26) H(28A) 2.6396 no .
C(26) H(28B) 3.1782 no .
C(26) H(28C) 3.2037 no .
C(26) H(29) 3.2580 no .
C(26) H(31) 3.2865 no .
C(27) H(30) 3.2841 no .
C(27) H(32) 3.2815 no .
C(28) H(29) 2.6138 no .
C(29) H(28A) 3.2948 no .
C(29) H(28B) 2.7266 no .
C(29) H(28C) 2.7267 no .
C(29) H(31) 3.2579 no .
C(30) H(32) 3.2380 no .
C(31) H(29) 3.2481 no .
C(32) H(30) 3.2423 no .
C(33) H(12A) 3.2324 no .
C(33) H(35A) 2.7352 no .
C(33) H(35B) 3.1977 no .
C(33) H(36A) 3.0629 no .
C(33) H(36B) 2.9653 no .
C(34) H(36A) 3.1809 no .
C(34) H(36B) 2.8210 no .
C(35) H(33A) 3.1844 no .
C(35) H(33B) 2.7683 no .
C(36) H(20A) 3.4768 no .
C(36) H(33A) 3.1005 no .
C(36) H(33B) 2.9127 no .
C(36) H(34A) 2.7508 no .
C(36) H(34B) 3.2134 no .
C(37) H(39A) 2.9981 no .
C(37) H(39B) 3.1794 no .
C(37) H(40A) 3.1651 no .
C(37) H(40B) 2.6309 no .
C(38) H(40A) 3.2333 no .
C(38) H(40B) 2.7804 no .
C(39) H(37A) 3.0098 no .
C(39) H(37B) 3.1700 no .
C(40) H(37A) 2.7063 no .
C(40) H(37B) 3.1405 no .
C(40) H(38A) 2.9542 no .
C(40) H(38B) 3.1359 no .
H(4A) H(5) 3.5488 no .
H(4A) H(28A) 3.1694 no .
H(4A) H(28B) 3.5417 no .
H(4A) H(33A) 3.0668 no .
H(4B) H(5) 2.6381 no .
H(4B) H(33A) 3.3484 no .
H(4C) H(5) 2.6509 no .
H(4C) H(28B) 3.4357 no .
H(5) H(6) 2.3079 no .
H(6) H(7) 2.3479 no .
H(7) H(8) 2.3341 no .
H(8) H(37A) 3.4557 no .
H(12A) H(13) 3.5561 no .
H(12A) H(33A) 3.0041 no .
H(12A) H(33B) 2.7399 no .
H(12B) H(13) 2.6492 no .
H(12B) H(33B) 3.0133 no .
H(12C) H(13) 2.6634 no .
H(13) H(14) 2.3188 no .
H(14) H(15) 2.3413 no .
H(15) H(16) 2.3303 no .
H(16) H(40B) 2.8884 no .
H(20A) H(21) 3.5524 no .
H(20A) H(36A) 2.6492 no .
H(20B) H(21) 2.6462 no .
H(20B) H(36A) 3.2277 no .
H(20C) H(21) 2.6423 no .
H(21) H(22) 2.3158 no .
H(22) H(23) 2.3416 no .
H(23) H(24) 2.3243 no .
H(24) H(40A) 2.9387 no .
H(28A) H(29) 3.5525 no .
H(28A) H(36B) 2.8975 no .
H(28B) H(29) 2.6545 no .
H(28C) H(29) 2.6338 no .
H(28C) H(36B) 3.4278 no .
H(29) H(30) 2.3147 no .
H(30) H(31) 2.3396 no .
H(31) H(32) 2.3304 no .
H(33A) H(34A) 2.2637 no .
H(33A) H(34B) 2.5624 no .
H(33A) H(36B) 3.5111 no .
H(33B) H(34A) 2.8446 no .
H(33B) H(34B) 2.2595 no .
H(33B) H(35A) 2.8126 no .
H(33B) H(36A) 3.3956 no .
H(34A) H(35A) 2.8674 no .
H(34A) H(35B) 2.2946 no .
H(34A) H(36B) 2.8761 no .
H(34B) H(35A) 2.2939 no .
H(34B) H(35B) 2.5564 no .
H(35A) H(36A) 2.2552 no .
H(35A) H(36B) 2.8383 no .
H(35B) H(36A) 2.5911 no .
H(35B) H(36B) 2.2513 no .
H(37A) H(38A) 2.2398 no .
H(37A) H(38B) 2.8033 no .
H(37A) H(39B) 3.5585 no .
H(37A) H(40B) 2.6768 no .
H(37B) H(38A) 2.6922 no .
H(37B) H(38B) 2.2400 no .
H(37B) H(39A) 3.5334 no .
H(37B) H(40B) 3.5799 no .
H(38A) H(39A) 2.8186 no .
H(38A) H(39B) 2.2527 no .
H(38A) H(40B) 3.0536 no .
H(38B) H(39A) 2.2539 no .
H(38B) H(39B) 2.6943 no .
H(39A) H(40A) 2.2832 no .
H(39A) H(40B) 2.8596 no .
H(39B) H(40A) 2.5555 no .
H(39B) H(40B) 2.2821 no .
Ru(2) H(14) 3.5829 no 2_755
O(2) H(14) 3.5071 no 2_755
O(2) H(23) 3.2100 no 4_565
O(3) H(30) 2.8741 no 2_645
O(3) H(31) 2.8420 no 2_645
O(4) H(36A) 3.5689 no 1_655
O(5) H(30) 3.4424 no 2_645
O(5) H(31) 3.3167 no 2_645
O(5) H(38A) 2.8072 no 1_455
O(6) H(6) 3.4462 no 4_464
O(7) H(38A) 3.0210 no 1_455
O(8) H(5) 3.2332 no 4_464
O(8) H(6) 3.1172 no 4_464
O(8) H(14) 2.5444 no 2_755
O(9) H(31) 2.9913 no 2_645
O(10) H(6) 2.9735 no 4_464
O(10) H(13) 2.6313 no 2_755
O(10) H(14) 3.1326 no 2_755
O(11) H(16) 2.8932 no 3_765
O(11) H(20B) 2.8666 no 3_665
O(11) H(20C) 3.5903 no 3_665
O(11) H(21) 2.8087 no 3_665
O(11) H(29) 3.1367 no 2_645
O(11) H(40B) 3.0139 no 3_765
C(1) H(23) 3.2751 no 4_565
C(2) H(23) 3.1696 no 4_565
C(2) H(24) 3.4316 no 4_565
C(2) H(34B) 3.2042 no 3_766
C(3) H(23) 3.4491 no 4_565
C(3) H(24) 3.1574 no 4_565
C(3) H(33B) 3.4294 no 3_766
C(3) H(34B) 3.2995 no 3_766
C(4) H(12B) 3.0034 no 3_766
C(4) H(12C) 3.4194 no 3_766
C(4) H(38B) 3.5917 no 4_465
C(4) H(39A) 3.0353 no 4_465
C(4) H(39B) 3.5268 no 4_465
C(5) H(24) 2.9230 no 4_565
C(5) H(32) 3.0743 no 4_565
C(5) H(33B) 3.3377 no 3_766
C(5) H(34B) 3.3902 no 3_766
C(6) H(13) 3.1674 no 3_866
C(6) H(24) 3.0444 no 4_565
C(6) H(32) 3.3317 no 4_565
C(6) H(34B) 3.3886 no 3_766
C(6) H(35A) 3.4685 no 3_766
C(6) H(40A) 3.1235 no 4_565
C(7) H(13) 3.4874 no 3_866
C(7) H(24) 3.3561 no 4_565
C(7) H(28B) 3.5591 no 1_655
C(7) H(28C) 3.5418 no 1_655
C(7) H(34B) 3.2866 no 3_766
C(7) H(39A) 3.3659 no 4_565
C(7) H(40A) 3.1492 no 4_565
C(8) H(24) 3.5169 no 4_565
C(8) H(28C) 3.0870 no 1_655
C(8) H(34B) 3.2039 no 3_766
C(8) H(35B) 3.3506 no 1_655
C(8) H(36B) 3.5660 no 1_655
C(9) H(30) 2.9261 no 2_645
C(10) H(30) 2.9571 no 2_645
C(10) H(35A) 3.2018 no 1_655
C(10) H(35B) 3.4728 no 1_655
C(10) H(36A) 3.5160 no 1_655
C(11) H(30) 3.4986 no 2_645
C(11) H(35A) 3.0811 no 1_655
C(11) H(35B) 3.5321 no 1_655
C(12) H(4B) 2.6770 no 3_766
C(12) H(34A) 3.5969 no 3_766
C(12) H(38B) 3.5715 no 2_745
C(13) H(6) 2.8519 no 3_866
C(13) H(35A) 3.2362 no 1_655
C(13) H(37B) 3.0294 no 2_745
C(13) H(38B) 3.3385 no 2_745
C(14) H(6) 3.1042 no 3_866
C(14) H(32) 3.0886 no 2_745
C(14) H(35A) 3.5183 no 1_655
C(14) H(37B) 3.1858 no 2_745
C(15) H(20B) 3.4220 no 1_655
C(15) H(20C) 3.2775 no 1_655
C(15) H(22) 3.3926 no 3_765
C(15) H(23) 3.5536 no 3_765
C(15) H(32) 3.4418 no 2_745
C(16) H(20B) 3.0379 no 1_655
C(16) H(20C) 3.5542 no 1_655
C(16) H(30) 3.3406 no 2_645
C(16) H(35A) 3.4410 no 1_655
C(16) H(36A) 3.1691 no 1_655
C(17) H(38A) 3.0261 no 1_455
C(18) H(38A) 3.1999 no 1_455
C(18) H(39B) 3.2148 no 1_455
C(19) H(21) 3.5777 no 3_665
C(19) H(38A) 3.3912 no 1_455
C(19) H(39B) 2.8584 no 1_455
C(20) H(15) 3.1700 no 1_455
C(20) H(16) 3.0221 no 1_455
C(20) H(21) 3.5110 no 3_665
C(20) H(31) 3.5443 no 2_645
C(20) H(38A) 3.4764 no 1_455
C(20) H(39B) 3.3739 no 1_455
C(20) H(40B) 3.5089 no 1_455
C(21) H(20C) 2.9581 no 3_665
C(21) H(21) 3.5462 no 3_665
C(21) H(39B) 3.0087 no 1_455
C(22) H(15) 2.8294 no 3_765
C(22) H(20C) 3.0399 no 3_665
C(22) H(39B) 3.4725 no 1_455
C(23) H(4C) 3.4080 no 4_464
C(23) H(15) 3.0740 no 3_765
C(24) H(4C) 3.3941 no 4_464
C(25) H(5) 3.5721 no 4_464
C(25) H(14) 3.5073 no 2_755
C(25) H(22) 3.4822 no 4_565
C(25) H(38A) 3.3143 no 1_455
C(25) H(38B) 3.4388 no 1_455
C(26) H(5) 3.5963 no 4_464
C(26) H(22) 2.7379 no 4_565
C(26) H(38B) 3.1692 no 1_455
C(27) H(22) 2.8821 no 4_565
C(27) H(37B) 3.2151 no 1_455
C(27) H(38B) 3.5530 no 1_455
C(28) H(7) 3.5257 no 1_455
C(28) H(8) 3.1481 no 1_455
C(28) H(37B) 3.1379 no 1_455
C(29) H(21) 3.4216 no 4_565
C(29) H(22) 3.0811 no 4_565
C(30) H(20C) 3.5992 no 2_655
C(30) H(21) 3.5372 no 4_565
C(30) H(22) 3.1777 no 4_565
C(31) H(12B) 3.3553 no 2_655
C(31) H(20A) 3.3587 no 2_655
C(31) H(20C) 3.4476 no 2_655
C(31) H(22) 3.0676 no 4_565
C(31) H(33B) 3.5515 no 2_655
C(32) H(5) 2.9893 no 4_464
C(32) H(14) 3.3231 no 2_755
C(32) H(15) 3.5077 no 2_755
C(32) H(22) 2.8232 no 4_565
C(32) H(38B) 3.5031 no 1_455
C(33) H(31) 3.4157 no 2_645
C(34) H(12C) 3.5519 no 3_766
C(35) H(8) 3.5304 no 1_455
C(36) H(8) 3.4814 no 1_455
C(36) H(31) 3.5455 no 2_645
C(36) H(37A) 3.1959 no 1_455
C(37) H(13) 2.9036 no 2_755
C(37) H(14) 3.5101 no 2_755
C(37) H(28C) 3.2978 no 1_655
C(37) H(36B) 3.4474 no 1_655
C(38) H(4C) 3.2641 no 4_564
C(38) H(13) 3.0640 no 2_755
C(39) H(4C) 2.7490 no 4_564
C(39) H(7) 3.3983 no 4_464
C(39) H(13) 3.1648 no 2_755
C(39) H(20B) 3.4977 no 1_655
C(39) H(28B) 3.3565 no 4_564
C(40) H(6) 3.3623 no 4_464
C(40) H(7) 3.5346 no 4_464
C(40) H(13) 3.3512 no 2_755
C(40) H(20B) 3.4170 no 1_655
C(41) H(16) 3.3518 no .
C(41) H(24) 3.3402 no .
C(41) H(29) 3.2976 no 4_564
C(41) H(30) 3.5810 no 2_645
C(41) H(40A) 3.2598 no .
C(41) H(40B) 3.0592 no .
C(42) H(16) 3.1882 no .
C(42) H(29) 3.4348 no 4_564
C(42) H(30) 3.4451 no 2_645
C(42) H(40B) 3.4443 no .
C(43) H(15) 3.5217 no 3_765
C(43) H(16) 3.3979 no 3_765
C(43) H(21) 3.2531 no 3_665
C(43) H(29) 3.5635 no 4_564
H(4A) H(39A) 3.4002 no 4_465
H(4B) C(12) 2.6770 no 3_766
H(4B) H(12A) 2.9902 no 3_766
H(4B) H(12B) 2.1030 no 3_766
H(4B) H(12C) 2.5609 no 3_766
H(4B) H(33B) 2.9946 no 3_766
H(4B) H(38B) 3.3516 no 4_465
H(4B) H(39A) 3.0260 no 4_465
H(4C) C(23) 3.4080 no 4_565
H(4C) C(24) 3.3941 no 4_565
H(4C) C(38) 3.2641 no 4_465
H(4C) C(39) 2.7490 no 4_465
H(4C) H(12B) 3.1754 no 3_766
H(4C) H(23) 3.5741 no 4_565
H(4C) H(24) 3.5526 no 4_565
H(4C) H(38A) 3.4932 no 4_465
H(4C) H(38B) 2.9873 no 4_465
H(4C) H(39A) 2.2998 no 4_465
H(4C) H(39B) 2.5608 no 4_465
H(5) O(8) 3.2332 no 4_565
H(5) C(25) 3.5721 no 4_565
H(5) C(26) 3.5963 no 4_565
H(5) C(32) 2.9893 no 4_565
H(5) H(12B) 3.3154 no 3_766
H(5) H(24) 3.2608 no 4_565
H(5) H(32) 2.3924 no 4_565
H(5) H(33B) 3.3356 no 3_766
H(5) H(38B) 3.0951 no 4_465
H(6) O(6) 3.4462 no 4_565
H(6) O(8) 3.1172 no 4_565
H(6) O(10) 2.9735 no 4_565
H(6) C(13) 2.8519 no 3_866
H(6) C(14) 3.1042 no 3_866
H(6) C(40) 3.3623 no 4_565
H(6) H(13) 2.4059 no 3_866
H(6) H(14) 2.9123 no 3_866
H(6) H(24) 3.4540 no 4_565
H(6) H(32) 2.9241 no 4_565
H(6) H(35A) 3.4239 no 3_766
H(6) H(39A) 3.5194 no 4_565
H(6) H(40A) 2.8938 no 4_565
H(7) C(28) 3.5257 no 1_655
H(7) C(39) 3.3983 no 4_565
H(7) C(40) 3.5346 no 4_565
H(7) H(12C) 2.9643 no 3_866
H(7) H(13) 3.0617 no 3_866
H(7) H(28A) 3.5447 no 1_655
H(7) H(28B) 3.0698 no 1_655
H(7) H(28C) 3.3994 no 1_655
H(7) H(34A) 3.2502 no 1_655
H(7) H(39A) 2.5803 no 4_565
H(7) H(40A) 2.9541 no 4_565
H(8) C(28) 3.1481 no 1_655
H(8) C(35) 3.5304 no 1_655
H(8) C(36) 3.4814 no 1_655
H(8) H(28A) 3.1109 no 1_655
H(8) H(28B) 3.3536 no 1_655
H(8) H(28C) 2.5171 no 1_655
H(8) H(34A) 3.3944 no 1_655
H(8) H(35B) 2.9052 no 1_655
H(8) H(36B) 2.6828 no 1_655
H(12A) H(4B) 2.9902 no 3_766
H(12A) H(31) 3.4429 no 2_645
H(12B) C(4) 3.0034 no 3_766
H(12B) C(31) 3.3553 no 2_645
H(12B) H(4B) 2.1030 no 3_766
H(12B) H(4C) 3.1754 no 3_766
H(12B) H(5) 3.3154 no 3_766
H(12B) H(31) 3.3944 no 2_645
H(12B) H(38B) 2.7806 no 2_745
H(12B) H(39A) 3.2380 no 2_745
H(12C) C(4) 3.4194 no 3_766
H(12C) C(34) 3.5519 no 3_766
H(12C) H(4B) 2.5609 no 3_766
H(12C) H(7) 2.9643 no 3_866
H(12C) H(34A) 2.7190 no 3_766
H(12C) H(35A) 3.3710 no 1_655
H(12C) H(35B) 3.3347 no 1_655
H(12C) H(39A) 3.3958 no 2_745
H(13) O(10) 2.6313 no 2_745
H(13) C(6) 3.1674 no 3_866
H(13) C(7) 3.4874 no 3_866
H(13) C(37) 2.9036 no 2_745
H(13) C(38) 3.0640 no 2_745
H(13) C(39) 3.1648 no 2_745
H(13) C(40) 3.3512 no 2_745
H(13) H(6) 2.4059 no 3_866
H(13) H(7) 3.0617 no 3_866
H(13) H(37B) 2.6476 no 2_745
H(13) H(38B) 2.7413 no 2_745
H(13) H(39A) 2.7302 no 2_745
H(13) H(40A) 3.5226 no 2_745
H(14) Ru(2) 3.5829 no 2_745
H(14) O(2) 3.5071 no 2_745
H(14) O(8) 2.5444 no 2_745
H(14) O(10) 3.1326 no 2_745
H(14) C(25) 3.5073 no 2_745
H(14) C(32) 3.3231 no 2_745
H(14) C(37) 3.5101 no 2_745
H(14) H(6) 2.9123 no 3_866
H(14) H(22) 3.5187 no 3_765
H(14) H(23) 3.1344 no 3_765
H(14) H(32) 2.7165 no 2_745
H(14) H(37B) 2.9353 no 2_745
H(15) C(20) 3.1700 no 1_655
H(15) C(22) 2.8294 no 3_765
H(15) C(23) 3.0740 no 3_765
H(15) C(32) 3.5077 no 2_745
H(15) C(43) 3.5217 no 3_765
H(15) H(20A) 3.4088 no 1_655
H(15) H(20B) 3.0704 no 1_655
H(15) H(20C) 2.5674 no 1_655
H(15) H(22) 2.5318 no 3_765
H(15) H(23) 2.9853 no 3_765
H(15) H(32) 3.3430 no 2_745
H(16) O(11) 2.8932 no 3_765
H(16) C(20) 3.0221 no 1_655
H(16) C(41) 3.3518 no .
H(16) C(42) 3.1882 no .
H(16) C(43) 3.3979 no 3_765
H(16) H(20A) 3.2638 no 1_655
H(16) H(20B) 2.2784 no 1_655
H(16) H(20C) 3.1172 no 1_655
H(16) H(30) 3.5377 no 2_645
H(16) H(36A) 3.1138 no 1_655
H(20A) C(31) 3.3587 no 2_645
H(20A) H(15) 3.4088 no 1_455
H(20A) H(16) 3.2638 no 1_455
H(20A) H(30) 3.4352 no 2_645
H(20A) H(31) 2.8516 no 2_645
H(20A) H(38A) 3.2127 no 1_455
H(20B) O(11) 2.8666 no 3_665
H(20B) C(15) 3.4220 no 1_455
H(20B) C(16) 3.0379 no 1_455
H(20B) C(39) 3.4977 no 1_455
H(20B) C(40) 3.4170 no 1_455
H(20B) H(15) 3.0704 no 1_455
H(20B) H(16) 2.2784 no 1_455
H(20B) H(38A) 3.2912 no 1_455
H(20B) H(39B) 2.9594 no 1_455
H(20B) H(40B) 2.6131 no 1_455
H(20C) O(11) 3.5903 no 3_665
H(20C) C(15) 3.2775 no 1_455
H(20C) C(16) 3.5542 no 1_455
H(20C) C(21) 2.9581 no 3_665
H(20C) C(22) 3.0399 no 3_665
H(20C) C(30) 3.5992 no 2_645
H(20C) C(31) 3.4476 no 2_645
H(20C) H(15) 2.5674 no 1_455
H(20C) H(16) 3.1172 no 1_455
H(20C) H(21) 2.7067 no 3_665
H(20C) H(22) 2.8663 no 3_665
H(20C) H(30) 3.5942 no 2_645
H(20C) H(31) 3.3456 no 2_645
H(21) O(11) 2.8087 no 3_665
H(21) C(19) 3.5777 no 3_665
H(21) C(20) 3.5110 no 3_665
H(21) C(21) 3.5462 no 3_665
H(21) C(29) 3.4216 no 4_464
H(21) C(30) 3.5372 no 4_464
H(21) C(43) 3.2531 no 3_665
H(21) H(20C) 2.7067 no 3_665
H(21) H(21) 3.4050 no 3_665
H(21) H(29) 3.4714 no 4_464
H(21) H(39B) 3.3427 no 1_455
H(22) C(15) 3.3926 no 3_765
H(22) C(25) 3.4822 no 4_464
H(22) C(26) 2.7379 no 4_464
H(22) C(27) 2.8821 no 4_464
H(22) C(29) 3.0811 no 4_464
H(22) C(30) 3.1777 no 4_464
H(22) C(31) 3.0676 no 4_464
H(22) C(32) 2.8232 no 4_464
H(22) H(14) 3.5187 no 3_765
H(22) H(15) 2.5318 no 3_765
H(22) H(20C) 2.8663 no 3_665
H(22) H(28B) 3.5781 no 4_464
H(22) H(32) 3.3013 no 4_464
H(23) O(2) 3.2100 no 4_464
H(23) C(1) 3.2751 no 4_464
H(23) C(2) 3.1696 no 4_464
H(23) C(3) 3.4491 no 4_464
H(23) C(15) 3.5536 no 3_765
H(23) H(4C) 3.5741 no 4_464
H(23) H(14) 3.1344 no 3_765
H(23) H(15) 2.9853 no 3_765
H(24) C(2) 3.4316 no 4_464
H(24) C(3) 3.1574 no 4_464
H(24) C(5) 2.9230 no 4_464
H(24) C(6) 3.0444 no 4_464
H(24) C(7) 3.3561 no 4_464
H(24) C(8) 3.5169 no 4_464
H(24) C(41) 3.3402 no .
H(24) H(4C) 3.5526 no 4_464
H(24) H(5) 3.2608 no 4_464
H(24) H(6) 3.4540 no 4_464
H(28A) H(7) 3.5447 no 1_455
H(28A) H(8) 3.1109 no 1_455
H(28A) H(37A) 3.4996 no 1_455
H(28A) H(37B) 3.3046 no 1_455
H(28B) C(7) 3.5591 no 1_455
H(28B) C(39) 3.3565 no 4_465
H(28B) H(7) 3.0698 no 1_455
H(28B) H(8) 3.3536 no 1_455
H(28B) H(22) 3.5781 no 4_565
H(28B) H(39A) 2.9908 no 4_465
H(28B) H(39B) 3.0297 no 4_465
H(28B) H(40A) 3.2939 no 4_465
H(28C) C(7) 3.5418 no 1_455
H(28C) C(8) 3.0870 no 1_455
H(28C) C(37) 3.2978 no 1_455
H(28C) H(7) 3.3994 no 1_455
H(28C) H(8) 2.5171 no 1_455
H(28C) H(37A) 3.2290 no 1_455
H(28C) H(37B) 2.5302 no 1_455
H(29) O(11) 3.1367 no 2_655
H(29) C(41) 3.2976 no 4_465
H(29) C(42) 3.4348 no 4_465
H(29) C(43) 3.5635 no 4_465
H(29) H(21) 3.4714 no 4_565
H(30) O(3) 2.8741 no 2_655
H(30) O(5) 3.4424 no 2_655
H(30) C(9) 2.9261 no 2_655
H(30) C(10) 2.9571 no 2_655
H(30) C(11) 3.4986 no 2_655
H(30) C(16) 3.3406 no 2_655
H(30) C(41) 3.5810 no 2_655
H(30) C(42) 3.4451 no 2_655
H(30) H(16) 3.5377 no 2_655
H(30) H(20A) 3.4352 no 2_655
H(30) H(20C) 3.5942 no 2_655
H(31) O(3) 2.8420 no 2_655
H(31) O(5) 3.3167 no 2_655
H(31) O(9) 2.9913 no 2_655
H(31) C(20) 3.5443 no 2_655
H(31) C(33) 3.4157 no 2_655
H(31) C(36) 3.5455 no 2_655
H(31) H(12A) 3.4429 no 2_655
H(31) H(12B) 3.3944 no 2_655
H(31) H(20A) 2.8516 no 2_655
H(31) H(20C) 3.3456 no 2_655
H(31) H(33B) 2.8781 no 2_655
H(31) H(36A) 3.1885 no 2_655
H(32) C(5) 3.0743 no 4_464
H(32) C(6) 3.3317 no 4_464
H(32) C(14) 3.0886 no 2_755
H(32) C(15) 3.4418 no 2_755
H(32) H(5) 2.3924 no 4_464
H(32) H(6) 2.9241 no 4_464
H(32) H(14) 2.7165 no 2_755
H(32) H(15) 3.3430 no 2_755
H(32) H(22) 3.3013 no 4_565
H(32) H(33B) 3.5935 no 2_655
H(33A) H(33A) 3.4315 no 3_766
H(33B) C(3) 3.4294 no 3_766
H(33B) C(5) 3.3377 no 3_766
H(33B) C(31) 3.5515 no 2_645
H(33B) H(4B) 2.9946 no 3_766
H(33B) H(5) 3.3356 no 3_766
H(33B) H(31) 2.8781 no 2_645
H(33B) H(32) 3.5935 no 2_645
H(34A) C(12) 3.5969 no 3_766
H(34A) H(7) 3.2502 no 1_455
H(34A) H(8) 3.3944 no 1_455
H(34A) H(12C) 2.7190 no 3_766
H(34A) H(34B) 3.5298 no 3_666
H(34A) H(35B) 3.3907 no 3_666
H(34B) C(2) 3.2042 no 3_766
H(34B) C(3) 3.2995 no 3_766
H(34B) C(5) 3.3902 no 3_766
H(34B) C(6) 3.3886 no 3_766
H(34B) C(7) 3.2866 no 3_766
H(34B) C(8) 3.2039 no 3_766
H(34B) H(34A) 3.5298 no 3_666
H(34B) H(35B) 3.1652 no 3_666
H(35A) C(6) 3.4685 no 3_766
H(35A) C(10) 3.2018 no 1_455
H(35A) C(11) 3.0811 no 1_455
H(35A) C(13) 3.2362 no 1_455
H(35A) C(14) 3.5183 no 1_455
H(35A) C(16) 3.4410 no 1_455
H(35A) H(6) 3.4239 no 3_766
H(35A) H(12C) 3.3710 no 1_455
H(35B) C(8) 3.3506 no 1_455
H(35B) C(10) 3.4728 no 1_455
H(35B) C(11) 3.5321 no 1_455
H(35B) H(8) 2.9052 no 1_455
H(35B) H(12C) 3.3347 no 1_455
H(35B) H(34A) 3.3907 no 3_666
H(35B) H(34B) 3.1652 no 3_666
H(36A) O(4) 3.5689 no 1_455
H(36A) C(10) 3.5160 no 1_455
H(36A) C(16) 3.1691 no 1_455
H(36A) H(16) 3.1138 no 1_455
H(36A) H(31) 3.1885 no 2_645
H(36A) H(37A) 2.9628 no 1_455
H(36B) C(8) 3.5660 no 1_455
H(36B) C(37) 3.4474 no 1_455
H(36B) H(8) 2.6828 no 1_455
H(36B) H(37A) 2.5354 no 1_455
H(37A) C(36) 3.1959 no 1_655
H(37A) H(28A) 3.4996 no 1_655
H(37A) H(28C) 3.2290 no 1_655
H(37A) H(36A) 2.9628 no 1_655
H(37A) H(36B) 2.5354 no 1_655
H(37B) C(13) 3.0294 no 2_755
H(37B) C(14) 3.1858 no 2_755
H(37B) C(27) 3.2151 no 1_655
H(37B) C(28) 3.1379 no 1_655
H(37B) H(13) 2.6476 no 2_755
H(37B) H(14) 2.9353 no 2_755
H(37B) H(28A) 3.3046 no 1_655
H(37B) H(28C) 2.5302 no 1_655
H(38A) O(5) 2.8072 no 1_655
H(38A) O(7) 3.0210 no 1_655
H(38A) C(17) 3.0261 no 1_655
H(38A) C(18) 3.1999 no 1_655
H(38A) C(19) 3.3912 no 1_655
H(38A) C(20) 3.4764 no 1_655
H(38A) C(25) 3.3143 no 1_655
H(38A) H(4C) 3.4932 no 4_564
H(38A) H(20A) 3.2127 no 1_655
H(38A) H(20B) 3.2912 no 1_655
H(38B) C(4) 3.5917 no 4_564
H(38B) C(12) 3.5715 no 2_755
H(38B) C(13) 3.3385 no 2_755
H(38B) C(25) 3.4388 no 1_655
H(38B) C(26) 3.1692 no 1_655
H(38B) C(27) 3.5530 no 1_655
H(38B) C(32) 3.5031 no 1_655
H(38B) H(4B) 3.3516 no 4_564
H(38B) H(4C) 2.9873 no 4_564
H(38B) H(5) 3.0951 no 4_564
H(38B) H(12B) 2.7806 no 2_755
H(38B) H(13) 2.7413 no 2_755
H(39A) C(4) 3.0353 no 4_564
H(39A) C(7) 3.3659 no 4_464
H(39A) H(4A) 3.4002 no 4_564
H(39A) H(4B) 3.0260 no 4_564
H(39A) H(4C) 2.2998 no 4_564
H(39A) H(6) 3.5194 no 4_464
H(39A) H(7) 2.5803 no 4_464
H(39A) H(12B) 3.2380 no 2_755
H(39A) H(12C) 3.3958 no 2_755
H(39A) H(13) 2.7302 no 2_755
H(39A) H(28B) 2.9908 no 4_564
H(39B) C(4) 3.5268 no 4_564
H(39B) C(18) 3.2148 no 1_655
H(39B) C(19) 2.8584 no 1_655
H(39B) C(20) 3.3739 no 1_655
H(39B) C(21) 3.0087 no 1_655
H(39B) C(22) 3.4725 no 1_655
H(39B) H(4C) 2.5608 no 4_564
H(39B) H(20B) 2.9594 no 1_655
H(39B) H(21) 3.3427 no 1_655
H(39B) H(28B) 3.0297 no 4_564
H(40A) C(6) 3.1235 no 4_464
H(40A) C(7) 3.1492 no 4_464
H(40A) C(41) 3.2598 no .
H(40A) H(6) 2.8938 no 4_464
H(40A) H(7) 2.9541 no 4_464
H(40A) H(13) 3.5226 no 2_755
H(40A) H(28B) 3.2939 no 4_564
H(40B) O(11) 3.0139 no 3_765
H(40B) C(20) 3.5089 no 1_655
H(40B) C(41) 3.0592 no .
H(40B) C(42) 3.4443 no .
H(40B) H(20B) 2.6131 no 1_655
