#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342248.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_4342248
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         'C40 H44 B F4 O10 Ru2'
_chemical_formula_sum            'C40 H44 B F4 O10 Ru2'
_chemical_formula_weight         973.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.132(8)
_cell_angle_beta                 78.785(9)
_cell_angle_gamma                81.203(8)
_cell_formula_units_Z            2
_cell_length_a                   11.207(3)
_cell_length_b                   12.481(3)
_cell_length_c                   15.446(3)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     2036.2(8)
_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 0.947
_diffrn_measured_fraction_theta_max 0.970
_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  0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13502
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         4.051
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             986.00
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.052
_refine_diff_density_max         2.06
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0994P)²+3.2823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                5822
_reflns_number_total             6977
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic502513p_si_011.cif
_cod_data_source_block           '_100402'
_cod_depositor_comments
'Adding full bibliography for 4342238--4342248.cif.'
_cod_original_cell_volume        2036.0(8)
_cod_database_code               4342248
#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 -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
Ru(1) Ru 1.04392(3) 0.08019(3) -0.01657(2) 0.02983(14) Uani 1 2 d .
Ru(2) Ru 0.59303(3) 0.53056(3) 0.48915(2) 0.03468(15) Uani 1 2 d .
F(1) F 1.0403(7) 0.4467(7) 0.2932(6) 0.177(4) Uani 1 2 d .
F(2) F 1.0638(5) 0.3430(4) 0.1961(3) 0.0988(15) Uani 1 2 d .
F(3) F 1.1798(6) 0.4812(4) 0.1712(5) 0.123(2) Uani 1 2 d .
F(4) F 1.2054(5) 0.3279(5) 0.2815(4) 0.1118(17) Uani 1 2 d .
O(1) O 0.9723(3) 0.1035(3) 0.1083(2) 0.0356(7) Uani 1 2 d .
O(2) O 0.8850(3) -0.0546(3) 0.1413(2) 0.0365(7) Uani 1 2 d .
O(3) O 0.8937(3) 0.1628(3) -0.0661(2) 0.0371(7) Uani 1 2 d .
O(4) O 0.8066(3) 0.0043(3) -0.0342(2) 0.0332(7) Uani 1 2 d .
O(5) O 1.1272(3) 0.2413(3) -0.0529(2) 0.0445(8) Uani 1 2 d .
O(6) O 0.6396(3) 0.4761(3) 0.3733(2) 0.0369(7) Uani 1 2 d .
O(7) O 0.4557(3) 0.4164(3) 0.3941(2) 0.0402(8) Uani 1 2 d .
O(8) O 0.6602(3) 0.3804(3) 0.5568(2) 0.0402(8) Uani 1 2 d .
O(9) O 0.4763(3) 0.3186(3) 0.5788(2) 0.0430(8) Uani 1 2 d .
O(10) O 0.7752(3) 0.6008(3) 0.4554(3) 0.0509(9) Uani 1 2 d .
C(1) C 0.9092(4) 0.0296(4) 0.1643(3) 0.0394(11) Uani 1 2 d .
C(2) C 0.8685(5) 0.0401(5) 0.2588(4) 0.0536(14) Uani 1 2 d .
C(3) C 0.9151(6) 0.1165(6) 0.2909(4) 0.0614(16) Uani 1 2 d .
C(4) C 0.8835(7) 0.1234(7) 0.3811(5) 0.073(2) Uani 1 2 d .
C(5) C 0.9303(12) 0.2025(11) 0.4162(7) 0.139(5) Uani 1 2 d .
C(6) C 0.8066(10) 0.0523(9) 0.4377(5) 0.103(3) Uani 1 2 d .
C(7) C 0.7600(11) -0.0249(11) 0.4072(6) 0.134(5) Uani 1 2 d .
C(8) C 0.7916(8) -0.0318(9) 0.3167(5) 0.092(3) Uani 1 2 d .
C(9) C 0.8055(4) 0.1091(4) -0.0669(3) 0.0349(10) Uani 1 2 d .
C(10) C 0.6983(4) 0.1720(4) -0.1068(3) 0.0346(10) Uani 1 2 d .
C(11) C 0.6981(5) 0.2875(4) -0.1443(4) 0.0451(12) Uani 1 2 d .
C(12) C 0.5978(5) 0.3439(5) -0.1828(4) 0.0520(14) Uani 1 2 d .
C(13) C 0.5012(5) 0.2883(5) -0.1852(4) 0.0526(14) Uani 1 2 d .
C(14) C 0.5006(4) 0.1749(5) -0.1491(3) 0.0437(12) Uani 1 2 d .
C(15) C 0.3978(5) 0.1147(6) -0.1550(4) 0.0552(15) Uani 1 2 d .
C(16) C 0.6005(4) 0.1169(5) -0.1095(3) 0.0388(11) Uani 1 2 d .
C(17) C 1.1986(5) 0.2703(5) 0.0054(4) 0.0484(13) Uani 1 2 d .
C(18) C 1.2049(7) 0.3944(5) -0.0284(6) 0.073(2) Uani 1 2 d .
C(19) C 1.0731(11) 0.4272(10) -0.0506(11) 0.065(4) Uani 0.5 2 d .
C(20) C 1.1454(13) 0.4294(11) -0.1259(10) 0.066(4) Uani 0.5 2 d .
C(21) C 1.0689(7) 0.3432(5) -0.1047(5) 0.0703(19) Uani 1 2 d .
C(22) C 0.5637(5) 0.4274(4) 0.3492(3) 0.0368(10) Uani 1 2 d .
C(23) C 0.6027(5) 0.3839(4) 0.2664(3) 0.0420(11) Uani 1 2 d .
C(24) C 0.7283(6) 0.3659(5) 0.2324(4) 0.0517(13) Uani 1 2 d .
C(25) C 0.7652(6) 0.3249(5) 0.1553(4) 0.0574(15) Uani 1 2 d .
C(26) C 0.6790(6) 0.3055(5) 0.1093(4) 0.0581(15) Uani 1 2 d .
C(27) C 0.5535(6) 0.3243(6) 0.1413(4) 0.0621(16) Uani 1 2 d .
C(28) C 0.4637(8) 0.3017(9) 0.0914(6) 0.096(3) Uani 1 2 d .
C(29) C 0.5173(6) 0.3623(5) 0.2214(4) 0.0529(14) Uani 1 2 d .
C(30) C 0.5909(5) 0.3040(4) 0.5845(3) 0.0393(11) Uani 1 2 d .
C(31) C 0.6438(6) 0.1895(5) 0.6271(3) 0.0494(14) Uani 1 2 d .
C(32) C 0.7571(6) 0.1748(6) 0.6538(4) 0.0599(16) Uani 1 2 d .
C(33) C 0.8078(7) 0.0680(6) 0.6897(5) 0.073(2) Uani 1 2 d .
C(34) C 0.7436(8) -0.0207(7) 0.6969(5) 0.085(3) Uani 1 2 d .
C(35) C 0.6341(8) -0.0106(6) 0.6694(5) 0.079(2) Uani 1 2 d .
C(36) C 0.5662(11) -0.1066(7) 0.6732(9) 0.133(5) Uani 1 2 d .
C(37) C 0.5822(7) 0.1002(5) 0.6341(5) 0.0680(18) Uani 1 2 d .
C(38) C 0.8360(6) 0.6316(7) 0.3624(4) 0.0681(18) Uani 1 2 d .
C(39) C 0.9503(9) 0.6803(10) 0.3635(7) 0.111(4) Uani 1 2 d .
C(40) C 0.9211(12) 0.7238(14) 0.4449(12) 0.079(4) Uani 0.5 2 d .
C(41) C 0.7889(13) 0.6932(13) 0.4925(11) 0.074(4) Uani 0.5 2 d .
C(42) C 0.9861(14) 0.5878(17) 0.4693(12) 0.094(5) Uani 0.5 2 d .
C(43) C 0.8578(14) 0.5826(15) 0.5243(9) 0.077(4) Uani 0.5 2 d .
B(1) B 1.1235(7) 0.3993(6) 0.2366(5) 0.0574(18) Uani 1 2 d .
H(3) H 0.96976 0.16509 0.25054 0.0737 Uiso 1 2 calc R
H(5A) H 0.98416 0.24755 0.36731 0.1671 Uiso 1 2 calc R
H(5B) H 0.86189 0.25127 0.44044 0.1671 Uiso 1 2 calc R
H(5C) H 0.97649 0.1623 0.46477 0.1671 Uiso 1 2 calc R
H(6) H 0.78434 0.05559 0.49965 0.1239 Uiso 1 2 calc R
H(7) H 0.70595 -0.07362 0.44809 0.1610 Uiso 1 2 calc R
H(8) H 0.76031 -0.08536 0.29572 0.1102 Uiso 1 2 calc R
H(11) H 0.76487 0.32559 -0.14332 0.0542 Uiso 1 2 calc R
H(12) H 0.59521 0.42196 -0.20784 0.0625 Uiso 1 2 calc R
H(13) H 0.43376 0.32899 -0.21239 0.0632 Uiso 1 2 calc R
H(15A) H 0.41327 0.03542 -0.12584 0.0662 Uiso 1 2 calc R
H(15B) H 0.32079 0.14638 -0.12422 0.0662 Uiso 1 2 calc R
H(15C) H 0.39209 0.12272 -0.21894 0.0662 Uiso 1 2 calc R
H(16) H 0.60193 0.03894 -0.08415 0.0465 Uiso 1 2 calc R
H(17A) H 1.28167 0.22936 0.00064 0.0581 Uiso 1 2 calc R
H(17B) H 1.15815 0.25208 0.06957 0.0581 Uiso 1 2 calc R
H(24) H 0.78748 0.38201 0.26233 0.0620 Uiso 1 2 calc R
H(25) H 0.84993 0.30976 0.13377 0.0689 Uiso 1 2 calc R
H(26) H 0.70529 0.27927 0.05535 0.0697 Uiso 1 2 calc R
H(28A) H 0.50704 0.27601 0.03761 0.1153 Uiso 1 2 calc R
H(28B) H 0.41459 0.24389 0.13092 0.1153 Uiso 1 2 calc R
H(28C) H 0.40991 0.37011 0.07256 0.1153 Uiso 1 2 calc R
H(29) H 0.43275 0.37336 0.24502 0.0635 Uiso 1 2 calc R
H(32) H 0.79978 0.2372 0.64749 0.0719 Uiso 1 2 calc R
H(33) H 0.88524 0.0561 0.70903 0.0871 Uiso 1 2 calc R
H(34) H 0.77848 -0.09343 0.7228 0.1020 Uiso 1 2 calc R
H(36A) H 0.48942 -0.07842 0.64961 0.1599 Uiso 1 2 calc R
H(36B) H 0.61656 -0.1552 0.63614 0.1599 Uiso 1 2 calc R
H(36C) H 0.54829 -0.14913 0.73617 0.1599 Uiso 1 2 calc R
H(37) H 0.50445 0.11209 0.61536 0.0816 Uiso 1 2 calc R
H(38A) H 0.78191 0.68719 0.32527 0.0818 Uiso 1 2 calc R
H(38B) H 0.85696 0.56526 0.33621 0.0818 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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
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(1) Ru(1) O(1) 90.05(10) yes 2_755 .
Ru(1) Ru(1) O(2) 89.12(11) yes 2_755 2_755
Ru(1) Ru(1) O(3) 89.13(10) yes 2_755 .
Ru(1) Ru(1) O(4) 90.20(10) yes 2_755 2_755
Ru(1) Ru(1) O(5) 178.16(10) yes 2_755 .
O(1) Ru(1) O(2) 179.16(14) yes . 2_755
O(1) Ru(1) O(3) 91.17(13) yes . .
O(1) Ru(1) O(4) 88.51(13) yes . 2_755
O(1) Ru(1) O(5) 90.78(14) yes . .
O(2) Ru(1) O(3) 88.92(13) yes 2_755 .
O(2) Ru(1) O(4) 91.38(13) yes 2_755 2_755
O(2) Ru(1) O(5) 90.05(14) yes 2_755 .
O(3) Ru(1) O(4) 179.26(12) yes . 2_755
O(3) Ru(1) O(5) 89.21(13) yes . .
O(4) Ru(1) O(5) 91.47(13) yes 2_755 .
Ru(2) Ru(2) O(6) 89.53(10) yes 2_666 .
Ru(2) Ru(2) O(7) 89.63(11) yes 2_666 2_666
Ru(2) Ru(2) O(8) 90.26(11) yes 2_666 .
Ru(2) Ru(2) O(9) 89.19(11) yes 2_666 2_666
Ru(2) Ru(2) O(10) 174.94(9) yes 2_666 .
O(6) Ru(2) O(7) 179.11(14) yes . 2_666
O(6) Ru(2) O(8) 88.72(13) yes . .
O(6) Ru(2) O(9) 91.32(14) yes . 2_666
O(6) Ru(2) O(10) 87.68(15) yes . .
O(7) Ru(2) O(8) 90.97(14) yes 2_666 .
O(7) Ru(2) O(9) 88.98(14) yes 2_666 2_666
O(7) Ru(2) O(10) 93.18(15) yes 2_666 .
O(8) Ru(2) O(9) 179.45(15) yes . 2_666
O(8) Ru(2) O(10) 93.90(14) yes . .
O(9) Ru(2) O(10) 86.65(14) yes 2_666 .
Ru(1) O(1) C(1) 119.1(4) yes . .
Ru(1) O(2) C(1) 120.0(3) yes 2_755 .
Ru(1) O(3) C(9) 119.8(3) yes . .
Ru(1) O(4) C(9) 118.5(3) yes 2_755 .
Ru(1) O(5) C(17) 122.6(3) yes . .
Ru(1) O(5) C(21) 121.6(4) yes . .
C(17) O(5) C(21) 108.9(5) yes . .
Ru(2) O(6) C(22) 119.6(3) yes . .
Ru(2) O(7) C(22) 119.2(4) yes 2_666 .
Ru(2) O(8) C(30) 118.4(3) yes . .
Ru(2) O(9) C(30) 118.1(3) yes 2_666 .
Ru(2) O(10) C(38) 120.8(4) yes . .
Ru(2) O(10) C(41) 119.0(6) yes . .
Ru(2) O(10) C(43) 122.0(6) yes . .
C(38) O(10) C(41) 103.2(7) yes . .
C(38) O(10) C(43) 114.1(6) yes . .
C(41) O(10) C(43) 60.7(9) yes . .
O(1) C(1) O(2) 121.6(5) yes . .
O(1) C(1) C(2) 119.1(5) yes . .
O(2) C(1) C(2) 119.2(4) yes . .
C(1) C(2) C(3) 120.3(5) yes . .
C(1) C(2) C(8) 119.6(7) yes . .
C(3) C(2) C(8) 119.9(6) yes . .
C(2) C(3) C(4) 121.3(6) yes . .
C(3) C(4) C(5) 122.4(7) yes . .
C(3) C(4) C(6) 118.3(9) yes . .
C(5) C(4) C(6) 119.3(8) yes . .
C(4) C(6) C(7) 121.3(8) yes . .
C(6) C(7) C(8) 120.5(10) yes . .
C(2) C(8) C(7) 118.8(10) yes . .
O(3) C(9) O(4) 122.4(4) yes . .
O(3) C(9) C(10) 118.3(4) yes . .
O(4) C(9) C(10) 119.3(5) yes . .
C(9) C(10) C(11) 119.2(5) yes . .
C(9) C(10) C(16) 120.3(4) yes . .
C(11) C(10) C(16) 120.5(5) yes . .
C(10) C(11) C(12) 118.0(5) yes . .
C(11) C(12) C(13) 121.0(5) yes . .
C(12) C(13) C(14) 121.6(5) yes . .
C(13) C(14) C(15) 121.2(5) yes . .
C(13) C(14) C(16) 118.2(5) yes . .
C(15) C(14) C(16) 120.5(5) yes . .
C(10) C(16) C(14) 120.7(5) yes . .
O(5) C(17) C(18) 105.3(5) yes . .
C(17) C(18) C(19) 97.8(7) yes . .
C(17) C(18) C(20) 104.8(7) yes . .
C(19) C(18) C(20) 46.2(8) yes . .
C(18) C(19) C(20) 72.7(10) yes . .
C(18) C(19) C(21) 100.0(8) yes . .
C(20) C(19) C(21) 60.1(10) yes . .
C(18) C(20) C(19) 61.1(10) yes . .
C(18) C(20) C(21) 97.8(8) yes . .
C(19) C(20) C(21) 68.1(10) yes . .
O(5) C(21) C(19) 102.7(7) yes . .
O(5) C(21) C(20) 110.2(8) yes . .
C(19) C(21) C(20) 51.8(8) yes . .
O(6) C(22) O(7) 121.9(5) yes . .
O(6) C(22) C(23) 118.3(4) yes . .
O(7) C(22) C(23) 119.8(5) yes . .
C(22) C(23) C(24) 119.6(6) yes . .
C(22) C(23) C(29) 120.7(5) yes . .
C(24) C(23) C(29) 119.7(5) yes . .
C(23) C(24) C(25) 119.8(6) yes . .
C(24) C(25) C(26) 120.2(6) yes . .
C(25) C(26) C(27) 120.8(6) yes . .
C(26) C(27) C(28) 119.6(7) yes . .
C(26) C(27) C(29) 118.4(7) yes . .
C(28) C(27) C(29) 122.0(6) yes . .
C(23) C(29) C(27) 121.0(6) yes . .
O(8) C(30) O(9) 123.8(4) yes . .
O(8) C(30) C(31) 118.5(5) yes . .
O(9) C(30) C(31) 117.7(5) yes . .
C(30) C(31) C(32) 119.6(6) yes . .
C(30) C(31) C(37) 119.3(6) yes . .
C(32) C(31) C(37) 121.0(5) yes . .
C(31) C(32) C(33) 119.3(7) yes . .
C(32) C(33) C(34) 118.7(8) yes . .
C(33) C(34) C(35) 124.1(7) yes . .
C(34) C(35) C(36) 124.6(7) yes . .
C(34) C(35) C(37) 116.4(8) yes . .
C(36) C(35) C(37) 119.1(8) yes . .
C(31) C(37) C(35) 120.5(7) yes . .
O(10) C(38) C(39) 107.2(7) yes . .
C(38) C(39) C(40) 103.7(8) yes . .
C(38) C(39) C(42) 96.5(8) yes . .
C(40) C(39) C(42) 62.2(10) yes . .
C(39) C(40) C(41) 106.9(14) yes . .
C(39) C(40) C(42) 69.4(10) yes . .
C(39) C(40) C(43) 93.9(11) yes . .
C(41) C(40) C(42) 93.7(11) yes . .
C(41) C(40) C(43) 47.1(8) yes . .
C(42) C(40) C(43) 47.4(8) yes . .
O(10) C(41) C(40) 102.6(12) yes . .
O(10) C(41) C(43) 61.1(10) yes . .
C(40) C(41) C(43) 82.0(10) yes . .
C(39) C(42) C(40) 48.5(9) yes . .
C(39) C(42) C(43) 99.7(11) yes . .
C(40) C(42) C(43) 76.5(11) yes . .
O(10) C(43) C(40) 83.4(8) yes . .
O(10) C(43) C(41) 58.2(9) yes . .
O(10) C(43) C(42) 104.8(11) yes . .
C(40) C(43) C(41) 50.9(8) yes . .
C(40) C(43) C(42) 56.1(10) yes . .
C(41) C(43) C(42) 106.0(13) yes . .
F(1) B(1) F(2) 107.7(7) yes . .
F(1) B(1) F(3) 108.8(7) yes . .
F(1) B(1) F(4) 110.8(7) yes . .
F(2) B(1) F(3) 108.9(6) yes . .
F(2) B(1) F(4) 109.6(6) yes . .
F(3) B(1) F(4) 111.0(7) yes . .
C(2) C(3) H(3) 119.360 no . .
C(4) C(3) H(3) 119.348 no . .
C(4) C(5) H(5A) 109.463 no . .
C(4) C(5) H(5B) 109.467 no . .
C(4) C(5) H(5C) 109.471 no . .
H(5A) C(5) H(5B) 109.475 no . .
H(5A) C(5) H(5C) 109.476 no . .
H(5B) C(5) H(5C) 109.476 no . .
C(4) C(6) H(6) 119.367 no . .
C(7) C(6) H(6) 119.368 no . .
C(6) C(7) H(7) 119.747 no . .
C(8) C(7) H(7) 119.749 no . .
C(2) C(8) H(8) 120.618 no . .
C(7) C(8) H(8) 120.614 no . .
C(10) C(11) H(11) 121.007 no . .
C(12) C(11) H(11) 120.996 no . .
C(11) C(12) H(12) 119.490 no . .
C(13) C(12) H(12) 119.490 no . .
C(12) C(13) H(13) 119.219 no . .
C(14) C(13) H(13) 119.223 no . .
C(14) C(15) H(15A) 109.477 no . .
C(14) C(15) H(15B) 109.476 no . .
C(14) C(15) H(15C) 109.469 no . .
H(15A) C(15) H(15B) 109.470 no . .
H(15A) C(15) H(15C) 109.466 no . .
H(15B) C(15) H(15C) 109.470 no . .
C(10) C(16) H(16) 119.645 no . .
C(14) C(16) H(16) 119.650 no . .
O(5) C(17) H(17A) 110.691 no . .
O(5) C(17) H(17B) 110.693 no . .
C(18) C(17) H(17A) 110.678 no . .
C(18) C(17) H(17B) 110.675 no . .
H(17A) C(17) H(17B) 108.787 no . .
C(23) C(24) H(24) 120.076 no . .
C(25) C(24) H(24) 120.087 no . .
C(24) C(25) H(25) 119.877 no . .
C(26) C(25) H(25) 119.876 no . .
C(25) C(26) H(26) 119.612 no . .
C(27) C(26) H(26) 119.605 no . .
C(27) C(28) H(28A) 109.475 no . .
C(27) C(28) H(28B) 109.473 no . .
C(27) C(28) H(28C) 109.464 no . .
H(28A) C(28) H(28B) 109.473 no . .
H(28A) C(28) H(28C) 109.474 no . .
H(28B) C(28) H(28C) 109.468 no . .
C(23) C(29) H(29) 119.483 no . .
C(27) C(29) H(29) 119.486 no . .
C(31) C(32) H(32) 120.355 no . .
C(33) C(32) H(32) 120.354 no . .
C(32) C(33) H(33) 120.665 no . .
C(34) C(33) H(33) 120.668 no . .
C(33) C(34) H(34) 117.945 no . .
C(35) C(34) H(34) 117.941 no . .
C(35) C(36) H(36A) 109.475 no . .
C(35) C(36) H(36B) 109.471 no . .
C(35) C(36) H(36C) 109.475 no . .
H(36A) C(36) H(36B) 109.473 no . .
H(36A) C(36) H(36C) 109.469 no . .
H(36B) C(36) H(36C) 109.464 no . .
C(31) C(37) H(37) 119.758 no . .
C(35) C(37) H(37) 119.770 no . .
O(10) C(38) H(38A) 110.291 no . .
O(10) C(38) H(38B) 110.286 no . .
C(39) C(38) H(38A) 110.287 no . .
C(39) C(38) H(38B) 110.281 no . .
H(38A) C(38) H(38B) 108.534 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(1) 2.2624(7) yes 2_755
Ru(1) O(1) 2.015(3) yes .
Ru(1) O(2) 2.022(3) yes 2_755
Ru(1) O(3) 2.011(3) yes .
Ru(1) O(4) 2.020(3) yes 2_755
Ru(1) O(5) 2.241(4) yes .
Ru(2) Ru(2) 2.2639(7) yes 2_666
Ru(2) O(6) 2.022(4) yes .
Ru(2) O(7) 2.027(4) yes 2_666
Ru(2) O(8) 2.010(3) yes .
Ru(2) O(9) 2.025(3) yes 2_666
Ru(2) O(10) 2.260(4) yes .
F(1) B(1) 1.327(11) yes .
F(2) B(1) 1.365(11) yes .
F(3) B(1) 1.373(9) yes .
F(4) B(1) 1.340(9) yes .
O(1) C(1) 1.285(6) yes .
O(2) C(1) 1.272(7) yes .
O(3) C(9) 1.281(6) yes .
O(4) C(9) 1.275(6) yes .
O(5) C(17) 1.455(8) yes .
O(5) C(21) 1.453(7) yes .
O(6) C(22) 1.276(7) yes .
O(7) C(22) 1.279(6) yes .
O(8) C(30) 1.258(6) yes .
O(9) C(30) 1.287(7) yes .
O(10) C(38) 1.446(7) yes .
O(10) C(41) 1.452(19) yes .
O(10) C(43) 1.495(17) yes .
C(1) C(2) 1.474(8) yes .
C(2) C(3) 1.388(11) yes .
C(2) C(8) 1.368(10) yes .
C(3) C(4) 1.391(10) yes .
C(4) C(5) 1.445(18) yes .
C(4) C(6) 1.356(12) yes .
C(6) C(7) 1.380(19) yes .
C(7) C(8) 1.395(12) yes .
C(9) C(10) 1.479(6) yes .
C(10) C(11) 1.410(7) yes .
C(10) C(16) 1.392(8) yes .
C(11) C(12) 1.383(8) yes .
C(12) C(13) 1.383(9) yes .
C(13) C(14) 1.382(8) yes .
C(14) C(15) 1.497(9) yes .
C(14) C(16) 1.394(7) yes .
C(17) C(18) 1.510(8) yes .
C(18) C(19) 1.552(15) yes .
C(18) C(20) 1.693(19) yes .
C(19) C(20) 1.28(2) yes .
C(19) C(21) 1.509(18) yes .
C(20) C(21) 1.411(16) yes .
C(22) C(23) 1.480(8) yes .
C(23) C(24) 1.408(8) yes .
C(23) C(29) 1.380(9) yes .
C(24) C(25) 1.381(9) yes .
C(25) C(26) 1.387(11) yes .
C(26) C(27) 1.402(9) yes .
C(27) C(28) 1.479(13) yes .
C(27) C(29) 1.402(10) yes .
C(30) C(31) 1.496(7) yes .
C(31) C(32) 1.382(9) yes .
C(31) C(37) 1.369(10) yes .
C(32) C(33) 1.385(9) yes .
C(33) C(34) 1.381(13) yes .
C(34) C(35) 1.353(13) yes .
C(35) C(36) 1.498(14) yes .
C(35) C(37) 1.428(9) yes .
C(38) C(39) 1.505(14) yes .
C(39) C(40) 1.45(2) yes .
C(39) C(42) 1.818(19) yes .
C(40) C(41) 1.58(2) yes .
C(40) C(42) 1.72(2) yes .
C(40) C(43) 2.01(2) yes .
C(41) C(43) 1.49(2) yes .
C(42) C(43) 1.52(2) yes .
C(3) H(3) 0.950 no .
C(5) H(5A) 0.980 no .
C(5) H(5B) 0.980 no .
C(5) H(5C) 0.980 no .
C(6) H(6) 0.950 no .
C(7) H(7) 0.950 no .
C(8) H(8) 0.950 no .
C(11) H(11) 0.950 no .
C(12) H(12) 0.950 no .
C(13) H(13) 0.950 no .
C(15) H(15A) 0.980 no .
C(15) H(15B) 0.980 no .
C(15) H(15C) 0.980 no .
C(16) H(16) 0.950 no .
C(17) H(17A) 0.990 no .
C(17) H(17B) 0.990 no .
C(24) H(24) 0.950 no .
C(25) H(25) 0.950 no .
C(26) H(26) 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(32) H(32) 0.950 no .
C(33) H(33) 0.950 no .
C(34) H(34) 0.950 no .
C(36) H(36A) 0.980 no .
C(36) H(36B) 0.980 no .
C(36) H(36C) 0.980 no .
C(37) H(37) 0.950 no .
C(38) H(38A) 0.990 no .
C(38) H(38B) 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) O(3) 3.596(5) no 2_755
O(1) C(3) 2.810(7) no .
O(1) C(9) 3.557(6) no .
O(1) C(9) 3.447(6) no 2_755
O(1) C(17) 3.412(7) no .
O(2) C(8) 2.778(8) no .
O(2) C(9) 3.536(5) no .
O(2) C(9) 3.456(5) no 2_755
O(3) C(1) 3.546(6) no .
O(3) C(1) 3.448(6) no 2_755
O(3) C(11) 2.777(6) no .
O(3) C(21) 3.080(8) no .
O(4) C(1) 3.578(7) no .
O(4) C(1) 3.449(5) no 2_755
O(4) C(16) 2.806(6) no .
O(4) C(17) 3.349(7) no 2_755
O(6) O(9) 3.595(4) no .
O(6) C(24) 2.810(7) no .
O(6) C(29) 3.600(8) no .
O(6) C(30) 3.409(5) no .
O(6) C(30) 3.567(6) no 2_666
O(6) C(38) 3.104(9) no .
O(7) C(29) 2.848(7) no .
O(7) C(30) 3.447(6) no .
O(7) C(30) 3.538(7) no 2_666
O(7) C(41) 3.242(15) no 2_666
O(7) C(43) 3.494(15) no 2_666
O(8) C(22) 3.462(6) no .
O(8) C(22) 3.561(6) no 2_666
O(8) C(32) 2.795(7) no .
O(8) C(37) 3.578(7) no .
O(8) C(43) 3.486(19) no .
O(9) C(22) 3.458(6) no .
O(9) C(22) 3.558(6) no 2_666
O(9) C(37) 2.789(7) no .
O(9) C(38) 3.442(8) no 2_666
O(9) C(41) 3.399(17) no 2_666
C(2) C(6) 2.754(10) no .
C(3) C(7) 2.731(13) no .
C(4) C(8) 2.792(15) no .
C(10) C(13) 2.759(7) no .
C(11) C(14) 2.819(9) no .
C(12) C(16) 2.766(8) no .
C(23) C(26) 2.781(9) no .
C(24) C(27) 2.800(11) no .
C(25) C(29) 2.778(9) no .
C(31) C(34) 2.723(9) no .
C(32) C(35) 2.806(11) no .
C(33) C(37) 2.765(11) no .
F(1) C(5) 3.418(15) no .
F(1) C(20) 3.529(18) no 2_765
F(1) C(38) 3.227(11) no .
F(1) C(39) 3.317(16) no .
F(1) C(42) 3.52(2) no .
F(1) C(42) 3.54(2) no 2_766
F(1) C(43) 3.159(18) no 2_766
F(2) C(3) 3.358(9) no .
F(2) C(5) 3.555(11) no .
F(2) C(17) 3.317(8) no .
F(2) C(18) 3.461(9) no .
F(2) C(19) 3.510(13) no 2_765
F(2) C(20) 3.481(14) no 2_765
F(2) C(25) 3.574(10) no .
F(3) C(11) 3.278(9) no 2_765
F(3) C(18) 3.470(12) no .
F(3) C(19) 3.574(16) no 2_765
F(3) C(21) 3.422(9) no 2_765
F(4) C(29) 3.501(8) no 1_655
F(4) C(36) 3.494(11) no 2_756
F(4) C(41) 3.446(18) no 2_766
F(4) C(43) 3.376(18) no 2_766
O(1) C(25) 3.458(7) no .
O(2) C(15) 3.322(7) no 2_655
O(4) C(15) 3.493(6) no 2_655
O(5) C(15) 3.483(7) no 1_655
O(10) C(42) 3.454(17) no 2_766
C(3) F(2) 3.358(9) no .
C(3) C(24) 3.491(9) no .
C(3) C(25) 3.348(9) no .
C(3) C(33) 3.585(10) no 2_756
C(5) F(1) 3.418(15) no .
C(5) F(2) 3.555(11) no .
C(5) C(40) 3.33(2) no 2_766
C(7) C(40) 3.34(2) no 1_545
C(7) C(41) 3.41(2) no 1_545
C(8) C(40) 3.464(17) no 1_545
C(11) F(3) 3.278(9) no 2_765
C(13) C(30) 3.466(7) no 1_554
C(13) C(31) 3.451(8) no 1_554
C(14) C(31) 3.489(7) no 1_554
C(15) O(2) 3.322(7) no 2_655
C(15) O(4) 3.493(6) no 2_655
C(15) O(5) 3.483(7) no 1_455
C(15) C(37) 3.533(9) no 1_554
C(17) F(2) 3.317(8) no .
C(17) C(28) 3.591(12) no 1_655
C(18) F(2) 3.461(9) no .
C(18) F(3) 3.470(12) no .
C(18) C(25) 3.579(8) no 2_765
C(19) F(2) 3.510(13) no 2_765
C(19) F(3) 3.574(16) no 2_765
C(19) C(19) 2.825(19) no 2_765
C(20) F(1) 3.529(18) no 2_765
C(20) F(2) 3.481(14) no 2_765
C(20) C(24) 3.046(14) no 2_765
C(20) C(25) 3.266(16) no 2_765
C(21) F(3) 3.422(9) no 2_765
C(24) C(3) 3.491(9) no .
C(24) C(20) 3.046(14) no 2_765
C(25) F(2) 3.574(10) no .
C(25) O(1) 3.458(7) no .
C(25) C(3) 3.348(9) no .
C(25) C(18) 3.579(8) no 2_765
C(25) C(20) 3.266(16) no 2_765
C(28) C(17) 3.591(12) no 1_455
C(29) F(4) 3.501(8) no 1_455
C(29) C(36) 3.371(10) no 2_656
C(30) C(13) 3.466(7) no 1_556
C(31) C(13) 3.451(8) no 1_556
C(31) C(14) 3.489(7) no 1_556
C(33) C(3) 3.585(10) no 2_756
C(36) F(4) 3.494(11) no 2_756
C(36) C(29) 3.371(10) no 2_656
C(37) C(15) 3.533(9) no 1_556
C(38) F(1) 3.227(11) no .
C(39) F(1) 3.317(16) no .
C(40) C(5) 3.33(2) no 2_766
C(40) C(7) 3.34(2) no 1_565
C(40) C(8) 3.464(17) no 1_565
C(41) F(4) 3.446(18) no 2_766
C(41) C(7) 3.41(2) no 1_565
C(42) F(1) 3.52(2) no .
C(42) F(1) 3.54(2) no 2_766
C(42) O(10) 3.454(17) no 2_766
C(42) C(42) 2.16(3) no 2_766
C(42) C(43) 2.53(2) no 2_766
C(43) F(1) 3.159(18) no 2_766
C(43) F(4) 3.376(18) no 2_766
C(43) C(42) 2.53(2) no 2_766
C(43) C(43) 3.58(2) no 2_766
Ru(1) H(17A) 3.5612 no .
Ru(1) H(17B) 3.3134 no .
Ru(2) H(38A) 3.3692 no .
Ru(2) H(38B) 3.4154 no .
O(1) H(3) 2.5016 no .
O(1) H(17B) 2.8748 no .
O(2) H(8) 2.4873 no .
O(3) H(11) 2.4833 no .
O(4) H(16) 2.5013 no .
O(4) H(17A) 3.1077 no 2_755
O(4) H(17B) 3.3346 no 2_755
O(6) H(24) 2.5291 no .
O(6) H(38A) 3.1395 no .
O(6) H(38B) 2.7311 no .
O(7) H(29) 2.5618 no .
O(8) H(32) 2.5126 no .
O(9) H(37) 2.4774 no .
O(9) H(38A) 2.9857 no 2_666
C(1) H(3) 2.6369 no .
C(1) H(8) 2.6230 no .
C(2) H(7) 3.2359 no .
C(3) H(5A) 2.5292 no .
C(3) H(5B) 3.1092 no .
C(3) H(5C) 3.1040 no .
C(3) H(6) 3.2194 no .
C(3) H(8) 3.2489 no .
C(4) H(7) 3.2347 no .
C(5) H(3) 2.6596 no .
C(5) H(6) 2.5653 no .
C(6) H(3) 3.2139 no .
C(6) H(5A) 3.2194 no .
C(6) H(5B) 2.6624 no .
C(6) H(5C) 2.6624 no .
C(6) H(8) 3.2681 no .
C(8) H(3) 3.2382 no .
C(8) H(6) 3.2625 no .
C(9) H(11) 2.6638 no .
C(9) H(16) 2.6468 no .
C(10) H(12) 3.2565 no .
C(11) H(13) 3.2577 no .
C(11) H(16) 3.2872 no .
C(13) H(11) 3.2687 no .
C(13) H(15A) 3.2995 no .
C(13) H(15B) 2.7587 no .
C(13) H(15C) 2.7586 no .
C(13) H(16) 3.2423 no .
C(14) H(12) 3.2624 no .
C(15) H(13) 2.6603 no .
C(15) H(16) 2.6659 no .
C(16) H(11) 3.2930 no .
C(16) H(13) 3.2416 no .
C(16) H(15A) 2.5478 no .
C(16) H(15B) 3.1457 no .
C(16) H(15C) 3.1207 no .
C(19) H(17A) 3.1841 no .
C(19) H(17B) 2.6645 no .
C(20) H(17A) 3.1424 no .
C(20) H(17B) 3.2673 no .
C(21) H(17A) 3.1048 no .
C(21) H(17B) 2.9446 no .
C(22) H(24) 2.6571 no .
C(22) H(29) 2.6414 no .
C(23) H(25) 3.2721 no .
C(24) H(26) 3.2537 no .
C(24) H(29) 3.2680 no .
C(26) H(24) 3.2574 no .
C(26) H(28A) 2.5158 no .
C(26) H(28B) 3.1085 no .
C(26) H(28C) 3.1226 no .
C(26) H(29) 3.2672 no .
C(27) H(25) 3.2796 no .
C(28) H(26) 2.6421 no .
C(28) H(29) 2.6883 no .
C(29) H(24) 3.2676 no .
C(29) H(26) 3.2682 no .
C(29) H(28A) 3.3112 no .
C(29) H(28B) 2.7692 no .
C(29) H(28C) 2.7691 no .
C(30) H(32) 2.6444 no .
C(30) H(37) 2.6172 no .
C(31) H(33) 3.2508 no .
C(32) H(34) 3.2281 no .
C(32) H(37) 3.2480 no .
C(34) H(32) 3.2424 no .
C(34) H(36A) 3.2973 no .
C(34) H(36B) 2.7899 no .
C(34) H(36C) 2.7899 no .
C(34) H(37) 3.2247 no .
C(35) H(33) 3.2616 no .
C(36) H(34) 2.6772 no .
C(36) H(37) 2.6721 no .
C(37) H(32) 3.2498 no .
C(37) H(34) 3.2252 no .
C(37) H(36A) 2.5394 no .
C(37) H(36B) 3.1447 no .
C(37) H(36C) 3.1505 no .
C(40) H(38A) 2.7979 no .
C(40) H(38B) 3.1398 no .
C(41) H(38A) 2.6191 no .
C(41) H(38B) 3.1375 no .
C(42) H(38A) 3.3786 no .
C(42) H(38B) 2.8240 no .
C(43) H(38A) 3.2401 no .
C(43) H(38B) 2.9702 no .
H(3) H(5A) 2.3355 no .
H(3) H(5B) 3.3262 no .
H(3) H(5C) 3.3156 no .
H(3) H(17B) 3.2090 no .
H(5A) H(6) 3.5043 no .
H(5B) H(6) 2.5980 no .
H(5C) H(6) 2.5997 no .
H(6) H(7) 2.3175 no .
H(7) H(8) 2.3502 no .
H(11) H(12) 2.3403 no .
H(12) H(13) 2.3148 no .
H(13) H(15A) 3.5901 no .
H(13) H(15B) 2.6964 no .
H(13) H(15C) 2.7158 no .
H(15A) H(16) 2.3365 no .
H(15B) H(16) 3.3388 no .
H(15C) H(16) 3.3156 no .
H(16) H(17A) 3.4176 no 2_755
H(24) H(25) 2.3305 no .
H(24) H(38B) 3.0609 no .
H(25) H(26) 2.3299 no .
H(26) H(28A) 2.2985 no .
H(26) H(28B) 3.2965 no .
H(26) H(28C) 3.3133 no .
H(28B) H(29) 2.7313 no .
H(28C) H(29) 2.7362 no .
H(32) H(33) 2.3492 no .
H(33) H(34) 2.3108 no .
H(34) H(36A) 3.5968 no .
H(34) H(36B) 2.7533 no .
H(34) H(36C) 2.7291 no .
H(36A) H(37) 2.3246 no .
H(36B) H(37) 3.3370 no .
H(36C) H(37) 3.3312 no .
Ru(1) H(15B) 3.3387 no 1_655
F(1) H(5A) 2.5730 no .
F(1) H(5B) 3.4634 no .
F(1) H(24) 3.2137 no .
F(1) H(38B) 2.4288 no .
F(2) H(3) 2.4821 no .
F(2) H(5A) 2.6452 no .
F(2) H(17B) 2.4887 no .
F(2) H(24) 3.0719 no .
F(2) H(25) 2.8729 no .
F(2) H(34) 3.4009 no 2_756
F(3) H(11) 2.4909 no 2_765
F(3) H(12) 3.1591 no 2_765
F(3) H(28C) 3.0588 no 1_655
F(3) H(29) 3.2334 no 1_655
F(4) H(5A) 2.7770 no .
F(4) H(28B) 3.2219 no 1_655
F(4) H(28C) 3.5443 no 1_655
F(4) H(29) 2.6170 no 1_655
F(4) H(34) 2.9212 no 2_756
F(4) H(36B) 2.9170 no 2_756
F(4) H(36C) 3.2872 no 2_756
O(1) H(25) 2.8095 no .
O(1) H(26) 3.5292 no .
O(1) H(33) 3.5181 no 2_756
O(2) H(15A) 3.3654 no 2_655
O(2) H(15B) 2.8113 no 2_655
O(2) H(15C) 3.2622 no 2_655
O(3) H(26) 3.0018 no .
O(4) H(15A) 3.1306 no 2_655
O(4) H(15B) 2.9430 no 2_655
O(5) H(15B) 2.5054 no 1_655
O(6) H(5B) 3.5393 no .
O(6) H(13) 3.1389 no 2_665
O(7) H(12) 3.1584 no 2_665
O(8) H(5B) 3.1193 no .
O(9) H(13) 3.2011 no 1_556
O(9) H(15C) 3.5029 no 1_556
C(1) H(25) 3.3850 no .
C(1) H(33) 3.1940 no 2_756
C(2) H(25) 3.4213 no .
C(2) H(33) 2.9193 no 2_756
C(3) H(24) 3.3564 no .
C(3) H(25) 3.0642 no .
C(3) H(33) 2.8587 no 2_756
C(3) H(34) 3.3709 no 2_756
C(4) H(24) 3.4074 no .
C(4) H(33) 3.4778 no 2_756
C(5) H(24) 3.2987 no .
C(6) H(5C) 3.5654 no 2_756
C(7) H(36A) 3.0844 no 2_656
C(7) H(37) 3.4162 no 2_656
C(8) H(15C) 3.2572 no 2_655
C(8) H(33) 3.5402 no 2_756
C(8) H(36A) 3.2378 no 2_656
C(8) H(37) 3.4979 no 2_656
C(8) H(38A) 3.4937 no 1_545
C(9) H(26) 3.1374 no .
C(10) H(26) 3.1462 no .
C(10) H(28A) 3.1668 no .
C(11) H(26) 3.0759 no .
C(11) H(28A) 3.1702 no .
C(11) H(32) 3.3799 no 1_554
C(12) H(28A) 3.2826 no .
C(12) H(29) 3.3931 no 2_665
C(12) H(32) 3.5116 no 1_554
C(13) H(17A) 3.3996 no 1_455
C(13) H(28A) 3.4185 no .
C(14) H(17A) 3.1488 no 1_455
C(14) H(28A) 3.4476 no .
C(15) H(8) 3.1779 no 2_655
C(15) H(17A) 3.0828 no 1_455
C(15) H(37) 3.5221 no 1_554
C(16) H(28A) 3.3103 no .
C(17) H(15B) 2.8550 no 1_655
C(17) H(28B) 3.3134 no 1_655
C(17) H(28C) 3.2796 no 1_655
C(18) H(28C) 2.9562 no 1_655
C(19) H(25) 3.5664 no .
C(19) H(25) 3.3831 no 2_765
C(20) H(13) 3.4259 no 1_655
C(20) H(24) 2.8153 no 2_765
C(20) H(25) 3.2346 no 2_765
C(20) H(38B) 3.2372 no 2_765
C(21) H(15B) 3.4673 no 1_655
C(21) H(38A) 3.5772 no 2_765
C(21) H(38B) 3.4375 no 2_765
C(22) H(12) 3.1390 no 2_665
C(22) H(13) 3.2271 no 2_665
C(23) H(12) 3.1019 no 2_665
C(23) H(13) 3.4432 no 2_665
C(24) H(3) 3.3975 no .
C(25) H(3) 3.1310 no .
C(26) H(36C) 3.5724 no 2_656
C(27) H(36C) 2.7323 no 2_656
C(28) H(17A) 3.0437 no 1_455
C(28) H(36C) 2.8415 no 2_656
C(29) H(12) 2.7675 no 2_665
C(29) H(36A) 3.5959 no 2_656
C(29) H(36B) 3.2802 no 2_656
C(29) H(36C) 2.7506 no 2_656
C(30) H(5B) 3.4812 no .
C(30) H(13) 3.3503 no 1_556
C(31) H(5B) 3.4020 no .
C(31) H(6) 2.9705 no .
C(31) H(15C) 3.3764 no 1_556
C(32) H(5B) 3.2201 no .
C(32) H(5C) 3.4515 no .
C(32) H(6) 3.0604 no .
C(33) H(3) 3.5817 no 2_756
C(33) H(6) 3.0427 no .
C(34) H(3) 3.5663 no 2_756
C(34) H(6) 2.9159 no .
C(35) H(6) 2.8270 no .
C(35) H(15C) 3.3718 no 1_556
C(36) H(7) 3.4716 no .
C(36) H(28B) 3.1013 no 2_656
C(36) H(29) 3.2424 no 2_656
C(37) H(6) 2.8516 no .
C(37) H(15C) 2.8344 no 1_556
C(38) H(8) 3.4372 no 1_565
C(39) H(8) 3.4021 no 1_565
C(39) H(32) 3.0884 no 2_766
C(40) H(5A) 3.3935 no 2_766
C(40) H(5B) 3.3671 no 2_766
C(40) H(5C) 2.7249 no 2_766
C(40) H(7) 3.2192 no 1_565
C(40) H(8) 3.4228 no 1_565
C(40) H(32) 3.2293 no 2_766
C(41) H(7) 2.8637 no 1_565
C(41) H(8) 3.5739 no 1_565
C(41) H(36B) 3.4069 no 1_565
C(42) H(5B) 3.5055 no 2_766
C(42) H(32) 3.4171 no 2_766
B(1) H(3) 3.5543 no .
B(1) H(5A) 2.7959 no .
B(1) H(17B) 3.4653 no .
B(1) H(29) 3.4554 no 1_655
H(3) F(2) 2.4821 no .
H(3) C(24) 3.3975 no .
H(3) C(25) 3.1310 no .
H(3) C(33) 3.5817 no 2_756
H(3) C(34) 3.5663 no 2_756
H(3) B(1) 3.5543 no .
H(3) H(24) 3.1547 no .
H(3) H(25) 2.6164 no .
H(3) H(33) 2.9647 no 2_756
H(3) H(34) 2.9018 no 2_756
H(5A) F(1) 2.5730 no .
H(5A) F(2) 2.6452 no .
H(5A) F(4) 2.7770 no .
H(5A) C(40) 3.3935 no 2_766
H(5A) B(1) 2.7959 no .
H(5A) H(24) 3.0275 no .
H(5A) H(34) 3.3289 no 2_756
H(5B) F(1) 3.4634 no .
H(5B) O(6) 3.5393 no .
H(5B) O(8) 3.1193 no .
H(5B) C(30) 3.4812 no .
H(5B) C(31) 3.4020 no .
H(5B) C(32) 3.2201 no .
H(5B) C(40) 3.3671 no 2_766
H(5B) C(42) 3.5055 no 2_766
H(5B) H(24) 3.0164 no .
H(5B) H(32) 3.1026 no .
H(5C) C(6) 3.5654 no 2_756
H(5C) C(32) 3.4515 no .
H(5C) C(40) 2.7249 no 2_766
H(5C) H(6) 3.5295 no 2_756
H(5C) H(32) 3.3726 no .
H(6) C(31) 2.9705 no .
H(6) C(32) 3.0604 no .
H(6) C(33) 3.0427 no .
H(6) C(34) 2.9159 no .
H(6) C(35) 2.8270 no .
H(6) C(37) 2.8516 no .
H(6) H(5C) 3.5295 no 2_756
H(6) H(34) 3.4645 no .
H(6) H(36B) 3.4678 no .
H(6) H(37) 3.3644 no .
H(7) C(36) 3.4716 no .
H(7) C(40) 3.2192 no 1_545
H(7) C(41) 2.8637 no 1_545
H(7) H(36A) 3.5484 no .
H(7) H(36A) 3.0359 no 2_656
H(7) H(36B) 2.8529 no .
H(7) H(37) 2.8700 no 2_656
H(8) C(15) 3.1779 no 2_655
H(8) C(38) 3.4372 no 1_545
H(8) C(39) 3.4021 no 1_545
H(8) C(40) 3.4228 no 1_545
H(8) C(41) 3.5739 no 1_545
H(8) H(15A) 3.4399 no 2_655
H(8) H(15B) 3.2568 no 2_655
H(8) H(15C) 2.4199 no 2_655
H(8) H(36A) 3.3076 no 2_656
H(8) H(37) 3.0469 no 2_656
H(8) H(38A) 2.7373 no 1_545
H(11) F(3) 2.4909 no 2_765
H(11) H(26) 2.9338 no .
H(12) F(3) 3.1591 no 2_765
H(12) O(7) 3.1584 no 2_665
H(12) C(22) 3.1390 no 2_665
H(12) C(23) 3.1019 no 2_665
H(12) C(29) 2.7675 no 2_665
H(12) H(29) 2.4548 no 2_665
H(13) O(6) 3.1389 no 2_665
H(13) O(9) 3.2011 no 1_554
H(13) C(20) 3.4259 no 1_455
H(13) C(22) 3.2271 no 2_665
H(13) C(23) 3.4432 no 2_665
H(13) C(30) 3.3503 no 1_554
H(13) H(17A) 3.4125 no 1_455
H(13) H(38A) 3.3002 no 2_665
H(15A) O(2) 3.3654 no 2_655
H(15A) O(4) 3.1306 no 2_655
H(15A) H(8) 3.4399 no 2_655
H(15A) H(16) 3.1143 no 2_655
H(15A) H(17A) 3.4734 no 1_455
H(15A) H(36C) 3.5123 no 1_554
H(15B) Ru(1) 3.3387 no 1_455
H(15B) O(2) 2.8113 no 2_655
H(15B) O(4) 2.9430 no 2_655
H(15B) O(5) 2.5054 no 1_455
H(15B) C(17) 2.8550 no 1_455
H(15B) C(21) 3.4673 no 1_455
H(15B) H(8) 3.2568 no 2_655
H(15B) H(17A) 2.3540 no 1_455
H(15B) H(38A) 3.5540 no 2_665
H(15C) O(2) 3.2622 no 2_655
H(15C) O(9) 3.5029 no 1_554
H(15C) C(8) 3.2572 no 2_655
H(15C) C(31) 3.3764 no 1_554
H(15C) C(35) 3.3718 no 1_554
H(15C) C(37) 2.8344 no 1_554
H(15C) H(8) 2.4199 no 2_655
H(15C) H(36A) 3.5399 no 1_554
H(15C) H(37) 2.6501 no 1_554
H(15C) H(38A) 3.1558 no 2_665
H(16) H(15A) 3.1143 no 2_655
H(16) H(16) 3.1613 no 2_655
H(17A) C(13) 3.3996 no 1_655
H(17A) C(14) 3.1488 no 1_655
H(17A) C(15) 3.0828 no 1_655
H(17A) C(28) 3.0437 no 1_655
H(17A) H(13) 3.4125 no 1_655
H(17A) H(15A) 3.4734 no 1_655
H(17A) H(15B) 2.3540 no 1_655
H(17A) H(28A) 2.8680 no 1_655
H(17A) H(28B) 2.7815 no 1_655
H(17A) H(28C) 2.9631 no 1_655
H(17B) F(2) 2.4887 no .
H(17B) B(1) 3.4653 no .
H(17B) H(25) 3.4214 no .
H(17B) H(28B) 3.1760 no 1_655
H(17B) H(28C) 3.3896 no 1_655
H(17B) H(34) 3.4506 no 2_756
H(24) F(1) 3.2137 no .
H(24) F(2) 3.0719 no .
H(24) C(3) 3.3564 no .
H(24) C(4) 3.4074 no .
H(24) C(5) 3.2987 no .
H(24) C(20) 2.8153 no 2_765
H(24) H(3) 3.1547 no .
H(24) H(5A) 3.0275 no .
H(24) H(5B) 3.0164 no .
H(25) F(2) 2.8729 no .
H(25) O(1) 2.8095 no .
H(25) C(1) 3.3850 no .
H(25) C(2) 3.4213 no .
H(25) C(3) 3.0642 no .
H(25) C(19) 3.5664 no .
H(25) C(19) 3.3831 no 2_765
H(25) C(20) 3.2346 no 2_765
H(25) H(3) 2.6164 no .
H(25) H(17B) 3.4214 no .
H(26) O(1) 3.5292 no .
H(26) O(3) 3.0018 no .
H(26) C(9) 3.1374 no .
H(26) C(10) 3.1462 no .
H(26) C(11) 3.0759 no .
H(26) H(11) 2.9338 no .
H(28A) C(10) 3.1668 no .
H(28A) C(11) 3.1702 no .
H(28A) C(12) 3.2826 no .
H(28A) C(13) 3.4185 no .
H(28A) C(14) 3.4476 no .
H(28A) C(16) 3.3103 no .
H(28A) H(17A) 2.8680 no 1_455
H(28A) H(36C) 3.4233 no 2_656
H(28B) F(4) 3.2219 no 1_455
H(28B) C(17) 3.3134 no 1_455
H(28B) C(36) 3.1013 no 2_656
H(28B) H(17A) 2.7815 no 1_455
H(28B) H(17B) 3.1760 no 1_455
H(28B) H(34) 3.2367 no 2_656
H(28B) H(36B) 3.4465 no 2_656
H(28B) H(36C) 2.1730 no 2_656
H(28C) F(3) 3.0588 no 1_455
H(28C) F(4) 3.5443 no 1_455
H(28C) C(17) 3.2796 no 1_455
H(28C) C(18) 2.9562 no 1_455
H(28C) H(17A) 2.9631 no 1_455
H(28C) H(17B) 3.3896 no 1_455
H(28C) H(36C) 3.5377 no 2_656
H(29) F(3) 3.2334 no 1_455
H(29) F(4) 2.6170 no 1_455
H(29) C(12) 3.3931 no 2_665
H(29) C(36) 3.2424 no 2_656
H(29) B(1) 3.4554 no 1_455
H(29) H(12) 2.4548 no 2_665
H(29) H(36B) 2.9307 no 2_656
H(29) H(36C) 2.7178 no 2_656
H(32) C(11) 3.3799 no 1_556
H(32) C(12) 3.5116 no 1_556
H(32) C(39) 3.0884 no 2_766
H(32) C(40) 3.2293 no 2_766
H(32) C(42) 3.4171 no 2_766
H(32) H(5B) 3.1026 no .
H(32) H(5C) 3.3726 no .
H(33) O(1) 3.5181 no 2_756
H(33) C(1) 3.1940 no 2_756
H(33) C(2) 2.9193 no 2_756
H(33) C(3) 2.8587 no 2_756
H(33) C(4) 3.4778 no 2_756
H(33) C(8) 3.5402 no 2_756
H(33) H(3) 2.9647 no 2_756
H(34) F(2) 3.4009 no 2_756
H(34) F(4) 2.9212 no 2_756
H(34) C(3) 3.3709 no 2_756
H(34) H(3) 2.9018 no 2_756
H(34) H(5A) 3.3289 no 2_756
H(34) H(6) 3.4645 no .
H(34) H(17B) 3.4506 no 2_756
H(34) H(28B) 3.2367 no 2_656
H(36A) C(7) 3.0844 no 2_656
H(36A) C(8) 3.2378 no 2_656
H(36A) C(29) 3.5959 no 2_656
H(36A) H(7) 3.5484 no .
H(36A) H(7) 3.0359 no 2_656
H(36A) H(8) 3.3076 no 2_656
H(36A) H(15C) 3.5399 no 1_556
H(36B) F(4) 2.9170 no 2_756
H(36B) C(29) 3.2802 no 2_656
H(36B) C(41) 3.4069 no 1_545
H(36B) H(6) 3.4678 no .
H(36B) H(7) 2.8529 no .
H(36B) H(28B) 3.4465 no 2_656
H(36B) H(29) 2.9307 no 2_656
H(36C) F(4) 3.2872 no 2_756
H(36C) C(26) 3.5724 no 2_656
H(36C) C(27) 2.7323 no 2_656
H(36C) C(28) 2.8415 no 2_656
H(36C) C(29) 2.7506 no 2_656
H(36C) H(15A) 3.5123 no 1_556
H(36C) H(28A) 3.4233 no 2_656
H(36C) H(28B) 2.1730 no 2_656
H(36C) H(28C) 3.5377 no 2_656
H(36C) H(29) 2.7178 no 2_656
H(37) C(7) 3.4162 no 2_656
H(37) C(8) 3.4979 no 2_656
H(37) C(15) 3.5221 no 1_556
H(37) H(6) 3.3644 no .
H(37) H(7) 2.8700 no 2_656
H(37) H(8) 3.0469 no 2_656
H(37) H(15C) 2.6501 no 1_556
H(38A) C(8) 3.4937 no 1_565
H(38A) C(21) 3.5772 no 2_765
H(38A) H(8) 2.7373 no 1_565
H(38A) H(13) 3.3002 no 2_665
H(38A) H(15B) 3.5540 no 2_665
H(38A) H(15C) 3.1558 no 2_665
H(38B) F(1) 2.4288 no .
H(38B) C(20) 3.2372 no 2_765
H(38B) C(21) 3.4375 no 2_765
