#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342246.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_4342246
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      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.691(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   43.973(9)
_cell_length_b                   8.4172(16)
_cell_length_c                   22.323(5)
_cell_measurement_reflns_used    11712
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.01
_cell_volume                     8028(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.985
_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  0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29775
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         4.150
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3944.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0637P)²+53.0036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                7810
_reflns_number_total             9041
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic502513p_si_010.cif
_cod_data_source_block           '_100225'
_cod_depositor_comments
'Adding full bibliography for 4342238--4342248.cif.'
_cod_database_code               4342246
#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,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 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 0.50671(2) 0.38839(3) 0.52810(2) 0.02452(10) Uani 1 8 d .
Ru(2) Ru 0.26286(2) 0.14158(3) 0.52348(2) 0.02231(10) Uani 1 8 d .
F(1) F 0.38271(14) 0.2598(7) 0.8057(2) 0.127(2) Uani 1 8 d .
F(2) F 0.34129(10) 0.1579(6) 0.7468(3) 0.116(2) Uani 1 8 d .
F(3) F 0.36311(9) 0.3731(4) 0.7147(2) 0.0764(11) Uani 1 8 d .
F(4) F 0.38666(13) 0.1302(5) 0.7208(2) 0.1017(17) Uani 1 8 d .
O(1) O 0.48337(6) 0.4684(3) 0.59006(12) 0.0292(5) Uani 1 8 d .
O(2) O 0.47011(6) 0.6895(3) 0.53435(12) 0.0278(5) Uani 1 8 d .
O(3) O 0.46685(6) 0.2827(3) 0.48124(12) 0.0294(5) Uani 1 8 d .
O(4) O 0.45404(6) 0.5037(3) 0.42628(12) 0.0295(5) Uani 1 8 d .
O(5) O 0.52196(7) 0.1753(3) 0.58991(13) 0.0373(7) Uani 1 8 d .
O(6) O 0.30345(6) 0.2321(3) 0.51166(11) 0.0273(5) Uani 1 8 d .
O(7) O 0.27813(6) 0.4471(3) 0.46571(11) 0.0274(5) Uani 1 8 d .
O(8) O 0.25648(6) 0.0326(3) 0.44075(11) 0.0269(5) Uani 1 8 d .
O(9) O 0.23071(6) 0.2458(3) 0.39468(11) 0.0260(5) Uani 1 8 d .
O(10) O 0.28817(7) -0.0735(4) 0.57049(12) 0.0336(6) Uani 1 8 d .
C(1) C 0.46915(9) 0.6018(5) 0.58076(17) 0.0281(7) Uani 1 8 d .
C(2) C 0.45042(9) 0.6563(5) 0.62371(18) 0.0327(8) Uani 1 8 d .
C(3) C 0.44284(12) 0.5574(6) 0.6690(2) 0.0439(10) Uani 1 8 d .
C(4) C 0.45242(16) 0.3866(7) 0.6793(3) 0.0596(15) Uani 1 8 d .
C(5) C 0.42356(13) 0.6235(7) 0.7047(2) 0.0525(13) Uani 1 8 d .
C(6) C 0.41336(12) 0.7804(7) 0.6975(2) 0.0484(11) Uani 1 8 d .
C(7) C 0.42030(12) 0.8737(6) 0.6523(2) 0.0447(11) Uani 1 8 d .
C(8) C 0.43837(10) 0.8109(5) 0.6148(2) 0.0372(9) Uani 1 8 d .
C(9) C 0.44806(9) 0.3614(5) 0.43927(17) 0.0280(7) Uani 1 8 d .
C(10) C 0.41884(10) 0.2897(5) 0.40342(18) 0.0328(8) Uani 1 8 d .
C(11) C 0.40657(10) 0.1461(5) 0.4199(2) 0.0387(9) Uani 1 8 d .
C(12) C 0.42145(12) 0.0510(6) 0.4771(3) 0.0496(12) Uani 1 8 d .
C(13) C 0.37894(11) 0.0921(6) 0.3818(2) 0.0475(11) Uani 1 8 d .
C(14) C 0.36332(11) 0.1738(6) 0.3297(2) 0.0466(11) Uani 1 8 d .
C(15) C 0.37539(11) 0.3182(6) 0.3145(2) 0.0416(10) Uani 1 8 d .
C(16) C 0.40274(10) 0.3752(5) 0.35160(19) 0.0341(9) Uani 1 8 d .
C(17) C 0.50029(13) 0.0518(6) 0.5969(2) 0.0497(13) Uani 1 8 d .
C(18) C 0.5108(4) 0.0124(19) 0.6675(6) 0.055(3) Uani 0.5 8 d .
C(19) C 0.5459(3) 0.0437(13) 0.6812(5) 0.040(2) Uani 0.5 8 d .
C(20) C 0.5174(4) -0.0484(14) 0.6511(6) 0.048(3) Uani 0.5 8 d .
C(21) C 0.5328(3) 0.0814(16) 0.6939(5) 0.050(3) Uani 0.5 8 d .
C(22) C 0.54617(14) 0.1933(7) 0.6476(3) 0.0656(18) Uani 1 8 d .
C(23) C 0.30333(8) 0.3671(5) 0.48662(16) 0.0256(7) Uani 1 8 d .
C(24) C 0.33333(9) 0.4398(5) 0.48100(17) 0.0293(8) Uani 1 8 d .
C(25) C 0.36215(10) 0.3976(6) 0.5203(2) 0.0386(9) Uani 1 8 d .
C(26) C 0.36615(12) 0.2716(8) 0.5697(3) 0.0621(16) Uani 1 8 d .
C(27) C 0.38846(11) 0.4808(6) 0.5124(3) 0.0471(11) Uani 1 8 d .
C(28) C 0.38659(11) 0.5981(6) 0.4684(3) 0.0469(11) Uani 1 8 d .
C(29) C 0.35825(11) 0.6345(6) 0.4288(2) 0.0415(10) Uani 1 8 d .
C(30) C 0.33159(10) 0.5573(5) 0.43630(19) 0.0342(8) Uani 1 8 d .
C(31) C 0.24203(8) 0.1070(5) 0.39286(16) 0.0246(7) Uani 1 8 d .
C(32) C 0.23798(9) 0.0318(5) 0.33125(16) 0.0286(7) Uani 1 8 d .
C(33) C 0.26245(10) -0.0469(5) 0.31417(19) 0.0361(9) Uani 1 8 d .
C(34) C 0.29445(11) -0.0680(7) 0.3567(2) 0.0500(12) Uani 1 8 d .
C(35) C 0.25718(13) -0.1048(6) 0.2536(2) 0.0463(11) Uani 1 8 d .
C(36) C 0.22823(14) -0.0878(7) 0.2132(2) 0.0514(13) Uani 1 8 d .
C(37) C 0.20410(12) -0.0121(7) 0.2312(2) 0.0470(11) Uani 1 8 d .
C(38) C 0.20919(10) 0.0509(6) 0.29027(18) 0.0379(9) Uani 1 8 d .
C(39) C 0.30747(14) -0.1740(7) 0.5427(2) 0.0541(13) Uani 1 8 d .
C(40) C 0.32489(13) -0.2825(7) 0.5935(2) 0.0523(13) Uani 1 8 d .
C(41) C 0.32570(13) -0.1874(7) 0.6509(2) 0.0539(13) Uani 1 8 d .
C(42) C 0.29489(16) -0.1050(7) 0.6360(2) 0.0586(15) Uani 1 8 d .
B(1) B 0.36912(14) 0.2306(8) 0.7465(3) 0.0490(13) Uani 1 8 d .
H(4A) H 0.44435 0.34355 0.71327 0.0715 Uiso 1 8 calc R
H(4B) H 0.44388 0.32565 0.64168 0.0715 Uiso 1 8 calc R
H(4C) H 0.47531 0.37918 0.68968 0.0715 Uiso 1 8 calc R
H(5) H 0.41734 0.55903 0.73464 0.0630 Uiso 1 8 calc R
H(6) H 0.4015 0.82305 0.72422 0.0580 Uiso 1 8 calc R
H(7) H 0.41284 0.97984 0.6466 0.0537 Uiso 1 8 calc R
H(8) H 0.44266 0.87392 0.5825 0.0446 Uiso 1 8 calc R
H(12A) H 0.44071 0.10382 0.49917 0.0595 Uiso 1 8 calc R
H(12B) H 0.40683 0.0438 0.50397 0.0595 Uiso 1 8 calc R
H(12C) H 0.42641 -0.05601 0.46495 0.0595 Uiso 1 8 calc R
H(13) H 0.37033 -0.00516 0.39181 0.0570 Uiso 1 8 calc R
H(14) H 0.34453 0.13215 0.30449 0.0559 Uiso 1 8 calc R
H(15) H 0.36486 0.37588 0.27906 0.0499 Uiso 1 8 calc R
H(16) H 0.41087 0.47411 0.342 0.0410 Uiso 1 8 calc R
H(26A) H 0.34575 0.22448 0.56953 0.0745 Uiso 1 8 calc R
H(26B) H 0.38033 0.1889 0.5616 0.0745 Uiso 1 8 calc R
H(26C) H 0.37495 0.31975 0.61007 0.0745 Uiso 1 8 calc R
H(27) H 0.40834 0.45561 0.53824 0.0566 Uiso 1 8 calc R
H(28) H 0.40492 0.65414 0.46544 0.0563 Uiso 1 8 calc R
H(29) H 0.35708 0.71093 0.39705 0.0498 Uiso 1 8 calc R
H(30) H 0.31182 0.58485 0.4106 0.0411 Uiso 1 8 calc R
H(34A) H 0.30793 -0.12665 0.33512 0.0600 Uiso 1 8 calc R
H(34B) H 0.30365 0.03638 0.36909 0.0600 Uiso 1 8 calc R
H(34C) H 0.29253 -0.12759 0.3933 0.0600 Uiso 1 8 calc R
H(35) H 0.27365 -0.15607 0.24026 0.0555 Uiso 1 8 calc R
H(36) H 0.22494 -0.12898 0.17258 0.0616 Uiso 1 8 calc R
H(37) H 0.18414 -0.00292 0.20344 0.0564 Uiso 1 8 calc R
H(38) H 0.19293 0.1071 0.30253 0.0455 Uiso 1 8 calc R
H(39A) H 0.32237 -0.10945 0.52594 0.0649 Uiso 1 8 calc R
H(39B) H 0.2944 -0.23693 0.50867 0.0649 Uiso 1 8 calc R
H(40A) H 0.31359 -0.38404 0.59395 0.0628 Uiso 1 8 calc R
H(40B) H 0.3463 -0.30511 0.58881 0.0628 Uiso 1 8 calc R
H(41A) H 0.32773 -0.25737 0.68733 0.0647 Uiso 1 8 calc R
H(41B) H 0.34319 -0.11028 0.65888 0.0647 Uiso 1 8 calc R
H(42A) H 0.27848 -0.17331 0.64612 0.0703 Uiso 1 8 calc R
H(42B) H 0.29598 -0.00455 0.65948 0.0703 Uiso 1 8 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)
;
Ru Ru -1.2594 0.8363
;
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)
;
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) 89.70(8) yes 3_666 .
Ru(1) Ru(1) O(2) 89.71(8) yes 3_666 3_666
Ru(1) Ru(1) O(3) 89.90(8) yes 3_666 .
Ru(1) Ru(1) O(4) 89.18(8) yes 3_666 3_666
Ru(1) Ru(1) O(5) 176.03(7) yes 3_666 .
O(1) Ru(1) O(2) 179.42(11) yes . 3_666
O(1) Ru(1) O(3) 88.98(11) yes . .
O(1) Ru(1) O(4) 90.98(11) yes . 3_666
O(1) Ru(1) O(5) 88.40(11) yes . .
O(2) Ru(1) O(3) 90.99(11) yes 3_666 .
O(2) Ru(1) O(4) 89.04(11) yes 3_666 3_666
O(2) Ru(1) O(5) 92.19(11) yes 3_666 .
O(3) Ru(1) O(4) 179.07(11) yes . 3_666
O(3) Ru(1) O(5) 93.55(10) yes . .
O(4) Ru(1) O(5) 87.37(11) yes 3_666 .
Ru(2) Ru(2) O(6) 89.74(8) yes 7_556 .
Ru(2) Ru(2) O(7) 89.49(8) yes 7_556 7_556
Ru(2) Ru(2) O(8) 89.81(8) yes 7_556 .
Ru(2) Ru(2) O(9) 89.32(8) yes 7_556 7_556
Ru(2) Ru(2) O(10) 179.63(9) yes 7_556 .
O(6) Ru(2) O(7) 179.17(10) yes . 7_556
O(6) Ru(2) O(8) 89.29(11) yes . .
O(6) Ru(2) O(9) 90.13(11) yes . 7_556
O(6) Ru(2) O(10) 90.55(11) yes . .
O(7) Ru(2) O(8) 90.38(11) yes 7_556 .
O(7) Ru(2) O(9) 90.19(11) yes 7_556 7_556
O(7) Ru(2) O(10) 90.22(11) yes 7_556 .
O(8) Ru(2) O(9) 178.95(11) yes . 7_556
O(8) Ru(2) O(10) 90.42(10) yes . .
O(9) Ru(2) O(10) 90.45(10) yes 7_556 .
Ru(1) O(1) C(1) 119.3(3) yes . .
Ru(1) O(2) C(1) 119.3(2) yes 3_666 .
Ru(1) O(3) C(9) 118.8(2) yes . .
Ru(1) O(4) C(9) 120.7(2) yes 3_666 .
Ru(1) O(5) C(17) 121.9(3) yes . .
Ru(1) O(5) C(22) 120.0(3) yes . .
C(17) O(5) C(22) 109.8(4) yes . .
Ru(2) O(6) C(23) 119.1(2) yes . .
Ru(2) O(7) C(23) 118.7(2) yes 7_556 .
Ru(2) O(8) C(31) 118.6(2) yes . .
Ru(2) O(9) C(31) 119.2(2) yes 7_556 .
Ru(2) O(10) C(39) 123.3(3) yes . .
Ru(2) O(10) C(42) 125.4(3) yes . .
C(39) O(10) C(42) 109.2(4) yes . .
O(1) C(1) O(2) 122.0(4) yes . .
O(1) C(1) C(2) 119.6(4) yes . .
O(2) C(1) C(2) 118.4(3) yes . .
C(1) C(2) C(3) 123.0(4) yes . .
C(1) C(2) C(8) 116.5(4) yes . .
C(3) C(2) C(8) 120.3(4) yes . .
C(2) C(3) C(4) 124.8(5) yes . .
C(2) C(3) C(5) 116.6(5) yes . .
C(4) C(3) C(5) 118.5(5) yes . .
C(3) C(5) C(6) 122.1(5) yes . .
C(5) C(6) C(7) 120.4(5) yes . .
C(6) C(7) C(8) 119.0(5) yes . .
C(2) C(8) C(7) 121.3(4) yes . .
O(3) C(9) O(4) 121.5(3) yes . .
O(3) C(9) C(10) 121.0(3) yes . .
O(4) C(9) C(10) 117.5(3) yes . .
C(9) C(10) C(11) 123.3(3) yes . .
C(9) C(10) C(16) 116.3(4) yes . .
C(11) C(10) C(16) 120.4(4) yes . .
C(10) C(11) C(12) 123.9(4) yes . .
C(10) C(11) C(13) 117.1(4) yes . .
C(12) C(11) C(13) 119.0(4) yes . .
C(11) C(13) C(14) 122.7(5) yes . .
C(13) C(14) C(15) 119.6(4) yes . .
C(14) C(15) C(16) 119.0(4) yes . .
C(10) C(16) C(15) 121.1(4) yes . .
O(5) C(17) C(18) 102.5(6) yes . .
O(5) C(17) C(20) 105.6(6) yes . .
C(18) C(17) C(20) 27.2(8) yes . .
C(17) C(18) C(19) 102.1(10) yes . .
C(17) C(18) C(20) 72.8(14) yes . .
C(17) C(18) C(21) 114.6(13) yes . .
C(19) C(18) C(20) 73.4(17) yes . .
C(19) C(18) C(21) 29.6(9) yes . .
C(20) C(18) C(21) 103(2) yes . .
C(18) C(19) C(20) 28.0(8) yes . .
C(18) C(19) C(21) 48.2(13) yes . .
C(18) C(19) C(22) 100.2(9) yes . .
C(20) C(19) C(21) 76.0(14) yes . .
C(20) C(19) C(22) 108.9(8) yes . .
C(21) C(19) C(22) 86.1(14) yes . .
C(17) C(20) C(18) 80.0(15) yes . .
C(17) C(20) C(19) 106.0(9) yes . .
C(17) C(20) C(21) 99.6(9) yes . .
C(18) C(20) C(19) 78.7(16) yes . .
C(18) C(20) C(21) 49.0(15) yes . .
C(19) C(20) C(21) 29.8(8) yes . .
C(18) C(21) C(19) 102.3(17) yes . .
C(18) C(21) C(20) 28.3(10) yes . .
C(18) C(21) C(22) 110.6(11) yes . .
C(19) C(21) C(20) 74.2(14) yes . .
C(19) C(21) C(22) 65.4(13) yes . .
C(20) C(21) C(22) 101.2(9) yes . .
O(5) C(22) C(19) 105.5(5) yes . .
O(5) C(22) C(21) 101.7(6) yes . .
C(19) C(22) C(21) 28.5(7) yes . .
O(6) C(23) O(7) 122.9(3) yes . .
O(6) C(23) C(24) 119.7(3) yes . .
O(7) C(23) C(24) 117.4(3) yes . .
C(23) C(24) C(25) 122.0(4) yes . .
C(23) C(24) C(30) 116.9(3) yes . .
C(25) C(24) C(30) 121.0(4) yes . .
C(24) C(25) C(26) 124.4(4) yes . .
C(24) C(25) C(27) 116.4(4) yes . .
C(26) C(25) C(27) 119.1(4) yes . .
C(25) C(27) C(28) 122.4(4) yes . .
C(27) C(28) C(29) 120.5(5) yes . .
C(28) C(29) C(30) 118.7(5) yes . .
C(24) C(30) C(29) 121.0(4) yes . .
O(8) C(31) O(9) 123.1(3) yes . .
O(8) C(31) C(32) 119.6(3) yes . .
O(9) C(31) C(32) 117.3(3) yes . .
C(31) C(32) C(33) 121.7(3) yes . .
C(31) C(32) C(38) 116.9(4) yes . .
C(33) C(32) C(38) 121.3(4) yes . .
C(32) C(33) C(34) 123.4(4) yes . .
C(32) C(33) C(35) 117.8(4) yes . .
C(34) C(33) C(35) 118.7(4) yes . .
C(33) C(35) C(36) 120.6(5) yes . .
C(35) C(36) C(37) 120.8(4) yes . .
C(36) C(37) C(38) 119.4(4) yes . .
C(32) C(38) C(37) 120.0(4) yes . .
O(10) C(39) C(40) 106.0(4) yes . .
C(39) C(40) C(41) 102.9(4) yes . .
C(40) C(41) C(42) 102.7(4) yes . .
O(10) C(42) C(41) 105.6(5) yes . .
F(1) B(1) F(2) 105.5(6) yes . .
F(1) B(1) F(3) 109.5(5) yes . .
F(1) B(1) F(4) 111.4(5) yes . .
F(2) B(1) F(3) 109.1(5) yes . .
F(2) B(1) F(4) 108.7(5) yes . .
F(3) B(1) F(4) 112.4(6) yes . .
C(3) C(4) H(4A) 109.492 no . .
C(3) C(4) H(4B) 109.475 no . .
C(3) C(4) H(4C) 109.460 no . .
H(4A) C(4) H(4B) 109.497 no . .
H(4A) C(4) H(4C) 109.462 no . .
H(4B) C(4) H(4C) 109.442 no . .
C(3) C(5) H(5) 118.961 no . .
C(6) C(5) H(5) 118.983 no . .
C(5) C(6) H(6) 119.769 no . .
C(7) C(6) H(6) 119.785 no . .
C(6) C(7) H(7) 120.483 no . .
C(8) C(7) H(7) 120.482 no . .
C(2) C(8) H(8) 119.327 no . .
C(7) C(8) H(8) 119.330 no . .
C(11) C(12) H(12A) 109.479 no . .
C(11) C(12) H(12B) 109.453 no . .
C(11) C(12) H(12C) 109.467 no . .
H(12A) C(12) H(12B) 109.480 no . .
H(12A) C(12) H(12C) 109.487 no . .
H(12B) C(12) H(12C) 109.462 no . .
C(11) C(13) H(13) 118.642 no . .
C(14) C(13) H(13) 118.610 no . .
C(13) C(14) H(14) 120.205 no . .
C(15) C(14) H(14) 120.199 no . .
C(14) C(15) H(15) 120.522 no . .
C(16) C(15) H(15) 120.496 no . .
C(10) C(16) H(16) 119.460 no . .
C(15) C(16) H(16) 119.474 no . .
C(25) C(26) H(26A) 109.462 no . .
C(25) C(26) H(26B) 109.492 no . .
C(25) C(26) H(26C) 109.476 no . .
H(26A) C(26) H(26B) 109.465 no . .
H(26A) C(26) H(26C) 109.451 no . .
H(26B) C(26) H(26C) 109.480 no . .
C(25) C(27) H(27) 118.816 no . .
C(28) C(27) H(27) 118.805 no . .
C(27) C(28) H(28) 119.781 no . .
C(29) C(28) H(28) 119.769 no . .
C(28) C(29) H(29) 120.641 no . .
C(30) C(29) H(29) 120.665 no . .
C(24) C(30) H(30) 119.513 no . .
C(29) C(30) H(30) 119.522 no . .
C(33) C(34) H(34A) 109.471 no . .
C(33) C(34) H(34B) 109.460 no . .
C(33) C(34) H(34C) 109.451 no . .
H(34A) C(34) H(34B) 109.476 no . .
H(34A) C(34) H(34C) 109.483 no . .
H(34B) C(34) H(34C) 109.486 no . .
C(33) C(35) H(35) 119.715 no . .
C(36) C(35) H(35) 119.696 no . .
C(35) C(36) H(36) 119.599 no . .
C(37) C(36) H(36) 119.578 no . .
C(36) C(37) H(37) 120.297 no . .
C(38) C(37) H(37) 120.288 no . .
C(32) C(38) H(38) 120.032 no . .
C(37) C(38) H(38) 120.015 no . .
O(10) C(39) H(39A) 110.522 no . .
O(10) C(39) H(39B) 110.524 no . .
C(40) C(39) H(39A) 110.543 no . .
C(40) C(39) H(39B) 110.524 no . .
H(39A) C(39) H(39B) 108.687 no . .
C(39) C(40) H(40A) 111.204 no . .
C(39) C(40) H(40B) 111.174 no . .
C(41) C(40) H(40A) 111.199 no . .
C(41) C(40) H(40B) 111.173 no . .
H(40A) C(40) H(40B) 109.101 no . .
C(40) C(41) H(41A) 111.218 no . .
C(40) C(41) H(41B) 111.233 no . .
C(42) C(41) H(41A) 111.219 no . .
C(42) C(41) H(41B) 111.224 no . .
H(41A) C(41) H(41B) 109.137 no . .
O(10) C(42) H(42A) 110.614 no . .
O(10) C(42) H(42B) 110.607 no . .
C(41) C(42) H(42A) 110.612 no . .
C(41) C(42) H(42B) 110.600 no . .
H(42A) C(42) H(42B) 108.748 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) 2.2587(6) yes 3_666
Ru(1) O(1) 2.023(3) yes .
Ru(1) O(2) 2.021(3) yes 3_666
Ru(1) O(3) 2.023(3) yes .
Ru(1) O(4) 2.002(3) yes 3_666
Ru(1) O(5) 2.266(3) yes .
Ru(2) Ru(2) 2.2689(7) yes 7_556
Ru(2) O(6) 2.015(3) yes .
Ru(2) O(7) 2.018(3) yes 7_556
Ru(2) O(8) 2.021(3) yes .
Ru(2) O(9) 2.018(3) yes 7_556
Ru(2) O(10) 2.250(3) yes .
F(1) B(1) 1.339(8) yes .
F(2) B(1) 1.370(8) yes .
F(3) B(1) 1.387(7) yes .
F(4) B(1) 1.359(9) yes .
O(1) C(1) 1.279(5) yes .
O(2) C(1) 1.281(5) yes .
O(3) C(9) 1.278(4) yes .
O(4) C(9) 1.274(5) yes .
O(5) C(17) 1.443(6) yes .
O(5) C(22) 1.472(6) yes .
O(6) C(23) 1.266(5) yes .
O(7) C(23) 1.286(4) yes .
O(8) C(31) 1.272(4) yes .
O(9) C(31) 1.274(5) yes .
O(10) C(39) 1.439(7) yes .
O(10) C(42) 1.446(6) yes .
C(1) C(2) 1.477(6) yes .
C(2) C(3) 1.409(7) yes .
C(2) C(8) 1.401(6) yes .
C(3) C(4) 1.500(8) yes .
C(3) C(5) 1.409(8) yes .
C(5) C(6) 1.391(8) yes .
C(6) C(7) 1.370(8) yes .
C(7) C(8) 1.387(8) yes .
C(9) C(10) 1.473(5) yes .
C(10) C(11) 1.408(6) yes .
C(10) C(16) 1.403(5) yes .
C(11) C(12) 1.517(7) yes .
C(11) C(13) 1.385(6) yes .
C(13) C(14) 1.386(7) yes .
C(14) C(15) 1.400(7) yes .
C(15) C(16) 1.375(6) yes .
C(17) C(18) 1.568(14) yes .
C(17) C(20) 1.521(13) yes .
C(18) C(19) 1.524(19) yes .
C(18) C(20) 0.73(2) yes .
C(18) C(21) 1.162(19) yes .
C(19) C(20) 1.489(17) yes .
C(19) C(21) 0.769(19) yes .
C(19) C(22) 1.467(13) yes .
C(20) C(21) 1.501(17) yes .
C(21) C(22) 1.610(15) yes .
C(23) C(24) 1.486(6) yes .
C(24) C(25) 1.406(5) yes .
C(24) C(30) 1.394(6) yes .
C(25) C(26) 1.510(8) yes .
C(25) C(27) 1.398(7) yes .
C(27) C(28) 1.381(8) yes .
C(28) C(29) 1.381(6) yes .
C(29) C(30) 1.384(7) yes .
C(31) C(32) 1.486(5) yes .
C(32) C(33) 1.391(6) yes .
C(32) C(38) 1.385(5) yes .
C(33) C(34) 1.510(6) yes .
C(33) C(35) 1.404(6) yes .
C(35) C(36) 1.382(7) yes .
C(36) C(37) 1.376(8) yes .
C(37) C(38) 1.390(6) yes .
C(39) C(40) 1.516(7) yes .
C(40) C(41) 1.505(7) yes .
C(41) C(42) 1.488(9) yes .
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(26) H(26A) 0.980 no .
C(26) H(26B) 0.980 no .
C(26) H(26C) 0.980 no .
C(27) H(27) 0.950 no .
C(28) H(28) 0.950 no .
C(29) H(29) 0.950 no .
C(30) H(30) 0.950 no .
C(34) H(34A) 0.980 no .
C(34) H(34B) 0.980 no .
C(34) H(34C) 0.980 no .
C(35) H(35) 0.950 no .
C(36) H(36) 0.950 no .
C(37) H(37) 0.950 no .
C(38) H(38) 0.950 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 .
C(41) H(41A) 0.990 no .
C(41) H(41B) 0.990 no .
C(42) H(42A) 0.990 no .
C(42) H(42B) 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(4) 3.590(4) no .
O(1) C(3) 2.886(6) no .
O(1) C(4) 2.753(8) no .
O(1) C(9) 3.475(4) no .
O(1) C(9) 3.537(5) no 3_666
O(1) C(17) 3.580(6) no .
O(1) C(22) 3.600(6) no .
O(2) C(8) 2.721(6) no .
O(2) C(9) 3.478(5) no .
O(2) C(9) 3.532(5) no 3_666
O(3) C(1) 3.472(5) no .
O(3) C(1) 3.553(5) no 3_666
O(3) C(11) 2.916(5) no .
O(3) C(12) 2.776(6) no .
O(3) C(17) 3.288(5) no .
O(4) C(1) 3.454(5) no .
O(4) C(1) 3.532(5) no 3_666
O(4) C(16) 2.694(5) no .
O(4) C(22) 3.036(7) no 3_666
O(6) C(25) 2.899(5) no .
O(6) C(26) 2.775(6) no .
O(6) C(30) 3.583(5) no .
O(6) C(31) 3.471(4) no .
O(6) C(31) 3.520(5) no 7_556
O(6) C(39) 3.484(6) no .
O(7) C(30) 2.747(5) no .
O(7) C(31) 3.484(4) no .
O(7) C(31) 3.505(5) no 7_556
O(8) C(23) 3.496(5) no .
O(8) C(23) 3.504(5) no 7_556
O(8) C(33) 2.975(5) no .
O(8) C(34) 2.918(6) no .
O(8) C(38) 3.511(4) no .
O(8) C(39) 3.288(6) no .
O(9) C(23) 3.514(4) no .
O(9) C(23) 3.470(5) no 7_556
O(9) C(33) 3.526(5) no .
O(9) C(38) 2.824(5) no .
O(9) C(42) 3.242(7) no 7_556
C(1) C(4) 3.070(8) no .
C(2) C(6) 2.781(7) no .
C(3) C(7) 2.835(7) no .
C(5) C(8) 2.749(8) no .
C(9) C(12) 3.062(7) no .
C(10) C(14) 2.778(6) no .
C(11) C(15) 2.827(6) no .
C(13) C(16) 2.751(7) no .
C(23) C(26) 3.048(6) no .
C(24) C(28) 2.766(7) no .
C(25) C(29) 2.830(7) no .
C(27) C(30) 2.747(6) no .
C(31) C(34) 3.003(7) no .
C(32) C(36) 2.757(6) no .
C(33) C(37) 2.802(6) no .
C(35) C(38) 2.767(7) no .
F(1) C(13) 3.438(8) no 4_555
F(1) C(15) 3.576(8) no 4_565
F(1) C(16) 3.292(7) no 4_565
F(1) C(19) 3.581(13) no 2_656
F(1) C(22) 3.104(8) no 2_656
F(1) C(29) 3.301(8) no 4_565
F(2) C(14) 3.363(7) no 4_555
F(2) C(38) 3.279(6) no 7_556
F(2) C(41) 3.577(8) no .
F(2) C(42) 3.576(7) no .
F(3) C(5) 3.441(7) no .
F(3) C(15) 3.382(6) no 4_565
F(3) C(26) 3.379(8) no .
F(3) C(38) 3.219(6) no 7_556
F(4) C(6) 3.257(7) no 1_545
F(4) C(7) 3.204(8) no 1_545
F(4) C(19) 3.323(11) no 2_656
F(4) C(26) 3.488(7) no .
O(2) C(17) 3.484(6) no 1_565
O(4) C(28) 3.411(6) no .
C(2) C(27) 3.546(6) no .
C(5) F(3) 3.441(7) no .
C(6) F(4) 3.257(7) no 1_565
C(6) C(15) 3.515(8) no 4_565
C(7) F(4) 3.204(8) no 1_565
C(8) C(17) 3.493(7) no 1_565
C(8) C(18) 3.553(15) no 1_565
C(8) C(20) 3.580(16) no 1_565
C(9) C(27) 3.546(7) no .
C(9) C(28) 3.540(7) no .
C(10) C(27) 3.440(7) no .
C(10) C(28) 3.439(7) no .
C(13) F(1) 3.438(8) no 4_554
C(14) F(2) 3.363(7) no 4_554
C(15) F(1) 3.576(8) no 4_564
C(15) F(3) 3.382(6) no 4_564
C(15) C(6) 3.515(8) no 4_564
C(16) F(1) 3.292(7) no 4_564
C(16) C(28) 3.421(7) no .
C(17) O(2) 3.484(6) no 1_545
C(17) C(8) 3.493(7) no 1_545
C(18) C(8) 3.553(15) no 1_545
C(19) F(1) 3.581(13) no 2_656
C(19) F(4) 3.323(11) no 2_656
C(20) C(8) 3.580(16) no 1_545
C(22) F(1) 3.104(8) no 2_656
C(24) C(40) 3.514(7) no 1_565
C(26) F(3) 3.379(8) no .
C(26) F(4) 3.488(7) no .
C(27) C(2) 3.546(6) no .
C(27) C(9) 3.546(7) no .
C(27) C(10) 3.440(7) no .
C(28) O(4) 3.411(6) no .
C(28) C(9) 3.540(7) no .
C(28) C(10) 3.439(7) no .
C(28) C(16) 3.421(7) no .
C(29) F(1) 3.301(8) no 4_564
C(35) C(38) 3.497(7) no 6_545
C(38) F(2) 3.279(6) no 7_556
C(38) F(3) 3.219(6) no 7_556
C(38) C(35) 3.497(7) no 6_555
C(40) C(24) 3.514(7) no 1_545
C(41) F(2) 3.577(8) no .
C(42) F(2) 3.576(7) no .
Ru(2) H(39A) 3.3537 no .
Ru(2) H(39B) 3.5214 no .
Ru(2) H(42B) 3.2799 no .
O(1) H(4B) 2.5949 no .
O(1) H(4C) 2.4510 no .
O(2) H(8) 2.3738 no .
O(3) H(12A) 1.9913 no .
O(3) H(12B) 3.4496 no .
O(3) H(12C) 3.3339 no .
O(4) H(16) 2.3483 no .
O(6) H(26A) 1.9988 no .
O(6) H(26B) 3.3196 no .
O(6) H(26C) 3.4621 no .
O(6) H(34B) 3.5854 no .
O(6) H(39A) 2.9888 no .
O(7) H(30) 2.4321 no .
O(8) H(34B) 2.9039 no .
O(8) H(34C) 2.4996 no .
O(8) H(39A) 3.2914 no .
O(8) H(39B) 3.0050 no .
O(9) H(38) 2.5955 no .
O(9) H(42B) 2.6289 no 7_556
O(10) H(26A) 3.5676 no .
O(10) H(40A) 2.8424 no .
O(10) H(40B) 3.1634 no .
O(10) H(41A) 3.1743 no .
O(10) H(41B) 2.7537 no .
C(1) H(4B) 3.0338 no .
C(1) H(4C) 3.0308 no .
C(1) H(8) 2.5738 no .
C(2) H(4A) 3.3545 no .
C(2) H(4B) 2.8365 no .
C(2) H(4C) 2.8366 no .
C(2) H(5) 3.2594 no .
C(2) H(7) 3.2873 no .
C(3) H(6) 3.2998 no .
C(3) H(8) 3.2892 no .
C(4) H(5) 2.6293 no .
C(5) H(4A) 2.5186 no .
C(5) H(4B) 3.1080 no .
C(5) H(4C) 3.1437 no .
C(5) H(7) 3.2573 no .
C(6) H(8) 3.2312 no .
C(7) H(5) 3.2442 no .
C(8) H(6) 3.2366 no .
C(9) H(12A) 2.6072 no .
C(9) H(16) 2.5706 no .
C(10) H(12A) 2.6398 no .
C(10) H(12B) 3.1879 no .
C(10) H(12C) 3.2015 no .
C(10) H(13) 3.2429 no .
C(10) H(15) 3.2783 no .
C(11) H(14) 3.2816 no .
C(11) H(16) 3.2922 no .
C(12) H(13) 2.6217 no .
C(13) H(12A) 3.2987 no .
C(13) H(12B) 2.7424 no .
C(13) H(12C) 2.7424 no .
C(13) H(15) 3.2680 no .
C(14) H(16) 3.2504 no .
C(15) H(13) 3.2585 no .
C(16) H(14) 3.2512 no .
C(17) H(12A) 3.0186 no .
C(18) H(4C) 3.5462 no .
C(21) H(4C) 3.5441 no .
C(22) H(16) 3.3544 no 3_666
C(23) H(26A) 2.5909 no .
C(23) H(30) 2.5839 no .
C(24) H(26A) 2.6416 no .
C(24) H(26B) 3.1952 no .
C(24) H(26C) 3.1900 no .
C(24) H(27) 3.2458 no .
C(24) H(29) 3.2766 no .
C(25) H(28) 3.2850 no .
C(25) H(30) 3.2886 no .
C(26) H(27) 2.6363 no .
C(27) H(26A) 3.3073 no .
C(27) H(26B) 2.7483 no .
C(27) H(26C) 2.7483 no .
C(27) H(29) 3.2571 no .
C(28) H(30) 3.2373 no .
C(29) H(27) 3.2461 no .
C(30) H(28) 3.2392 no .
C(31) H(34B) 2.9424 no .
C(31) H(34C) 2.9700 no .
C(31) H(38) 2.5820 no .
C(32) H(34A) 3.3348 no .
C(32) H(34B) 2.8106 no .
C(32) H(34C) 2.8105 no .
C(32) H(35) 3.2548 no .
C(32) H(37) 3.2608 no .
C(33) H(36) 3.2741 no .
C(33) H(38) 3.2737 no .
C(34) H(35) 2.6478 no .
C(35) H(34A) 2.5303 no .
C(35) H(34B) 3.1207 no .
C(35) H(34C) 3.1436 no .
C(35) H(37) 3.2561 no .
C(36) H(38) 3.2465 no .
C(37) H(35) 3.2513 no .
C(38) H(36) 3.2459 no .
C(39) H(34C) 3.2657 no .
C(39) H(41A) 3.2174 no .
C(39) H(41B) 2.7487 no .
C(39) H(42A) 2.8899 no .
C(39) H(42B) 3.1165 no .
C(40) H(42A) 2.7429 no .
C(40) H(42B) 3.1850 no .
C(41) H(39A) 2.8363 no .
C(41) H(39B) 3.1757 no .
C(42) H(39A) 2.9834 no .
C(42) H(39B) 3.0465 no .
C(42) H(40A) 2.7274 no .
C(42) H(40B) 3.1912 no .
H(4A) H(5) 2.2795 no .
H(4B) H(5) 3.2670 no .
H(4C) H(5) 3.3178 no .
H(5) H(6) 2.3241 no .
H(6) H(7) 2.3241 no .
H(7) H(8) 2.3345 no .
H(12A) H(13) 3.5570 no .
H(12B) H(13) 2.6669 no .
H(12C) H(13) 2.6503 no .
H(13) H(14) 2.3185 no .
H(14) H(15) 2.3602 no .
H(15) H(16) 2.3250 no .
H(26A) H(27) 3.5718 no .
H(26A) H(39A) 3.0709 no .
H(26A) H(41B) 3.4694 no .
H(26B) H(27) 2.6707 no .
H(26B) H(39A) 3.5321 no .
H(26C) H(27) 2.6738 no .
H(27) H(28) 2.3109 no .
H(28) H(29) 2.3376 no .
H(29) H(30) 2.3375 no .
H(34A) H(35) 2.3036 no .
H(34B) H(35) 3.2922 no .
H(34C) H(35) 3.3279 no .
H(34C) H(39A) 2.9449 no .
H(34C) H(39B) 2.7177 no .
H(35) H(36) 2.3218 no .
H(36) H(37) 2.3247 no .
H(37) H(38) 2.3441 no .
H(38) H(42B) 3.4573 no 7_556
H(39A) H(40A) 2.8414 no .
H(39A) H(40B) 2.2561 no .
H(39A) H(41B) 2.8911 no .
H(39A) H(42B) 3.5567 no .
H(39B) H(40A) 2.2603 no .
H(39B) H(40B) 2.6087 no .
H(39B) H(42A) 3.3478 no .
H(40A) H(41A) 2.2924 no .
H(40A) H(41B) 2.8656 no .
H(40A) H(42A) 2.7816 no .
H(40B) H(41A) 2.5524 no .
H(40B) H(41B) 2.2926 no .
H(41A) H(42A) 2.2570 no .
H(41A) H(42B) 2.5404 no .
H(41B) H(42A) 2.8418 no .
H(41B) H(42B) 2.2617 no .
F(1) H(5) 3.5107 no .
F(1) H(13) 3.0129 no 4_555
F(1) H(15) 3.1864 no 4_565
F(1) H(16) 2.5944 no 4_565
F(1) H(28) 3.5413 no 4_565
F(1) H(29) 2.5640 no 4_565
F(1) H(37) 3.5477 no 7_556
F(2) H(13) 3.4363 no 4_555
F(2) H(14) 2.7483 no 4_555
F(2) H(29) 3.4427 no 4_565
F(2) H(34A) 2.7350 no 4_555
F(2) H(35) 2.9434 no 4_555
F(2) H(37) 3.3925 no 7_556
F(2) H(38) 2.5700 no 7_556
F(2) H(41B) 3.0047 no .
F(2) H(42B) 2.7925 no .
F(3) H(4A) 3.5885 no .
F(3) H(5) 2.7984 no .
F(3) H(15) 2.5465 no 4_565
F(3) H(16) 3.3645 no 4_565
F(3) H(26A) 3.3869 no .
F(3) H(26C) 2.5491 no .
F(3) H(37) 3.2638 no 7_556
F(3) H(38) 2.4083 no 7_556
F(3) H(41A) 3.4666 no 1_565
F(4) H(4A) 3.1447 no .
F(4) H(6) 2.6634 no 1_545
F(4) H(7) 2.5640 no 1_545
F(4) H(26A) 3.5203 no .
F(4) H(26B) 3.5330 no .
F(4) H(26C) 2.8839 no .
F(4) H(41B) 2.9004 no .
O(1) H(27) 3.2293 no .
O(2) H(12C) 3.0448 no 1_565
O(2) H(27) 3.3726 no .
O(2) H(28) 2.9300 no .
O(3) H(27) 3.4507 no .
O(4) H(27) 3.5813 no .
O(4) H(28) 2.8154 no .
O(5) H(12C) 2.9963 no 3_656
O(7) H(36) 3.1242 no 6_555
O(7) H(39B) 2.8600 no 1_565
O(7) H(40A) 3.2455 no 1_565
O(8) H(40A) 3.2447 no 7_546
O(9) H(35) 3.0853 no 6_555
O(9) H(36) 2.9248 no 6_555
C(1) H(27) 2.8922 no .
C(1) H(28) 3.3699 no .
C(2) H(27) 2.8719 no .
C(3) H(26C) 3.5753 no .
C(3) H(27) 3.0749 no .
C(4) H(26C) 3.4378 no .
C(4) H(27) 3.3347 no .
C(5) H(15) 3.3831 no 4_565
C(5) H(16) 3.3449 no 4_565
C(6) H(15) 3.3803 no 4_565
C(6) H(40B) 3.4229 no 1_565
C(6) H(41B) 3.1389 no 1_565
C(7) H(12B) 3.5259 no 1_565
C(7) H(26B) 3.5415 no 1_565
C(7) H(40B) 3.5606 no 1_565
C(7) H(41B) 3.4314 no 1_565
C(8) H(12A) 3.5893 no 1_565
C(8) H(12B) 3.2043 no 1_565
C(8) H(12C) 3.4486 no 1_565
C(8) H(27) 3.5411 no .
C(8) H(28) 3.5640 no .
C(9) H(27) 3.2229 no .
C(9) H(28) 3.2459 no .
C(10) H(27) 3.4464 no .
C(10) H(28) 3.4787 no .
C(12) H(8) 2.7555 no 1_545
C(12) H(26B) 3.1294 no .
C(12) H(28) 3.4156 no 1_545
C(13) H(29) 3.3891 no 1_545
C(13) H(34A) 3.5616 no .
C(13) H(34B) 3.2888 no .
C(14) H(6) 3.1996 no 4_564
C(14) H(34A) 3.5330 no .
C(14) H(34B) 3.1760 no .
C(14) H(37) 3.4024 no 6_555
C(14) H(41A) 3.2699 no 4_554
C(15) H(5) 3.0339 no 4_564
C(15) H(6) 2.8084 no 4_564
C(15) H(37) 2.9638 no 6_555
C(15) H(41A) 3.1457 no 4_554
C(16) H(5) 2.8859 no 4_564
C(16) H(6) 3.2864 no 4_564
C(16) H(28) 3.4443 no .
C(17) H(8) 2.8951 no 1_545
C(18) H(8) 3.3526 no 1_545
C(19) H(4A) 3.4091 no 2_656
C(19) H(6) 3.3085 no 2_646
C(20) H(8) 3.3476 no 1_545
C(21) H(4A) 3.0308 no 2_656
C(22) H(4A) 3.2866 no 2_656
C(22) H(12C) 3.2464 no 3_656
C(23) H(36) 3.4762 no 6_555
C(23) H(39B) 3.4050 no 1_565
C(23) H(40A) 3.1334 no 1_565
C(24) H(39B) 3.3490 no 1_565
C(24) H(40A) 3.2163 no 1_565
C(24) H(40B) 3.1744 no 1_565
C(25) H(40A) 3.5070 no 1_565
C(25) H(40B) 3.0963 no 1_565
C(26) H(4B) 3.4455 no .
C(26) H(7) 3.3950 no 1_545
C(26) H(12B) 3.2053 no .
C(27) H(4B) 3.5552 no .
C(27) H(40B) 3.3300 no 1_565
C(28) H(12C) 3.4080 no 1_565
C(28) H(16) 3.4092 no .
C(29) H(13) 3.2208 no 1_565
C(29) H(34A) 3.3351 no 1_565
C(29) H(34C) 3.4506 no 1_565
C(29) H(37) 3.3051 no 6_555
C(30) H(34A) 3.4853 no 1_565
C(30) H(34C) 3.1820 no 1_565
C(30) H(36) 3.4184 no 6_555
C(30) H(37) 3.0732 no 6_555
C(30) H(39A) 3.5241 no 1_565
C(30) H(39B) 3.0877 no 1_565
C(30) H(40B) 3.5081 no 1_565
C(31) H(35) 3.5088 no 6_555
C(31) H(36) 3.1915 no 6_555
C(31) H(40A) 3.1516 no 7_546
C(32) H(35) 3.0540 no 6_555
C(32) H(36) 3.2994 no 6_555
C(32) H(40A) 3.3569 no 7_546
C(32) H(42A) 3.1711 no 7_546
C(33) H(36) 3.5625 no 6_555
C(33) H(42A) 3.2136 no 7_546
C(34) H(13) 3.2848 no .
C(34) H(14) 3.2029 no .
C(34) H(29) 3.2686 no 1_545
C(34) H(30) 3.1835 no 1_545
C(35) H(42A) 3.5523 no 7_546
C(35) H(42B) 3.1417 no 4_554
C(36) H(30) 3.2482 no 6_545
C(36) H(42B) 3.5513 no 4_554
C(37) H(15) 3.1319 no 6_545
C(37) H(30) 3.1819 no 6_545
C(37) H(34A) 3.5531 no 6_555
C(37) H(35) 3.1697 no 6_555
C(37) H(41A) 3.1998 no 7_546
C(38) H(15) 3.5754 no 6_545
C(38) H(35) 2.7129 no 6_555
C(38) H(40A) 3.2988 no 7_546
C(38) H(41A) 3.0620 no 7_546
C(38) H(42A) 3.4711 no 7_546
C(41) H(6) 3.3485 no 1_545
C(41) H(14) 3.3626 no 4_555
C(41) H(15) 3.3661 no 4_555
C(42) H(35) 3.4854 no 4_555
B(1) H(5) 3.5317 no .
B(1) H(14) 3.5823 no 4_555
B(1) H(15) 3.4060 no 4_565
B(1) H(16) 3.4990 no 4_565
B(1) H(26C) 3.2043 no .
B(1) H(29) 3.5588 no 4_565
B(1) H(38) 3.0157 no 7_556
B(1) H(41B) 3.5071 no .
H(4A) F(3) 3.5885 no .
H(4A) F(4) 3.1447 no .
H(4A) C(19) 3.4091 no 2_656
H(4A) C(21) 3.0308 no 2_656
H(4A) C(22) 3.2866 no 2_656
H(4A) H(7) 3.5399 no 1_545
H(4A) H(26C) 3.3664 no .
H(4B) C(26) 3.4455 no .
H(4B) C(27) 3.5552 no .
H(4B) H(7) 3.2278 no 1_545
H(4B) H(26B) 3.1567 no .
H(4B) H(26C) 2.9454 no .
H(4B) H(27) 2.6949 no .
H(4C) H(4C) 3.0330 no 2_656
H(5) F(1) 3.5107 no .
H(5) F(3) 2.7984 no .
H(5) C(15) 3.0339 no 4_565
H(5) C(16) 2.8859 no 4_565
H(5) B(1) 3.5317 no .
H(5) H(15) 2.7735 no 4_565
H(5) H(16) 2.4950 no 4_565
H(5) H(26C) 3.5791 no .
H(6) F(4) 2.6634 no 1_565
H(6) C(14) 3.1996 no 4_565
H(6) C(15) 2.8084 no 4_565
H(6) C(16) 3.2864 no 4_565
H(6) C(19) 3.3085 no 2_666
H(6) C(41) 3.3485 no 1_565
H(6) H(14) 3.4283 no 4_565
H(6) H(15) 2.7985 no 4_565
H(6) H(16) 3.5813 no 4_565
H(6) H(40B) 3.5664 no 1_565
H(6) H(41A) 3.2241 no 1_565
H(6) H(41B) 2.6919 no 1_565
H(7) F(4) 2.5640 no 1_565
H(7) C(26) 3.3950 no 1_565
H(7) H(4A) 3.5399 no 1_565
H(7) H(4B) 3.2278 no 1_565
H(7) H(12B) 3.1778 no 1_565
H(7) H(26B) 2.7306 no 1_565
H(7) H(26C) 3.3142 no 1_565
H(7) H(41B) 3.2293 no 1_565
H(8) C(12) 2.7555 no 1_565
H(8) C(17) 2.8951 no 1_565
H(8) C(18) 3.3526 no 1_565
H(8) C(20) 3.3476 no 1_565
H(8) H(12A) 2.6714 no 1_565
H(8) H(12B) 2.5085 no 1_565
H(8) H(12C) 2.6185 no 1_565
H(8) H(28) 3.3093 no .
H(12A) C(8) 3.5893 no 1_545
H(12A) H(8) 2.6714 no 1_545
H(12A) H(26B) 3.3550 no .
H(12A) H(27) 3.4846 no .
H(12B) C(7) 3.5259 no 1_545
H(12B) C(8) 3.2043 no 1_545
H(12B) C(26) 3.2053 no .
H(12B) H(7) 3.1778 no 1_545
H(12B) H(8) 2.5085 no 1_545
H(12B) H(26B) 2.2834 no .
H(12B) H(27) 3.5469 no .
H(12B) H(28) 3.3867 no 1_545
H(12C) O(2) 3.0448 no 1_545
H(12C) O(5) 2.9963 no 3_656
H(12C) C(8) 3.4486 no 1_545
H(12C) C(22) 3.2464 no 3_656
H(12C) C(28) 3.4080 no 1_545
H(12C) H(8) 2.6185 no 1_545
H(12C) H(28) 2.6173 no 1_545
H(13) F(1) 3.0129 no 4_554
H(13) F(2) 3.4363 no 4_554
H(13) C(29) 3.2208 no 1_545
H(13) C(34) 3.2848 no .
H(13) H(28) 3.4721 no 1_545
H(13) H(29) 2.4691 no 1_545
H(13) H(34A) 2.9211 no .
H(13) H(34B) 2.8763 no .
H(13) H(34C) 3.5807 no .
H(14) F(2) 2.7483 no 4_554
H(14) C(34) 3.2029 no .
H(14) C(41) 3.3626 no 4_554
H(14) B(1) 3.5823 no 4_554
H(14) H(6) 3.4283 no 4_564
H(14) H(34A) 2.8851 no .
H(14) H(34B) 2.6810 no .
H(14) H(37) 3.3091 no 6_555
H(14) H(41A) 2.7535 no 4_554
H(14) H(41B) 3.2422 no 4_554
H(14) H(42B) 3.5942 no 4_554
H(15) F(1) 3.1864 no 4_564
H(15) F(3) 2.5465 no 4_564
H(15) C(5) 3.3831 no 4_564
H(15) C(6) 3.3803 no 4_564
H(15) C(37) 3.1319 no 6_555
H(15) C(38) 3.5754 no 6_555
H(15) C(41) 3.3661 no 4_554
H(15) B(1) 3.4060 no 4_564
H(15) H(5) 2.7735 no 4_564
H(15) H(6) 2.7985 no 4_564
H(15) H(37) 2.4969 no 6_555
H(15) H(38) 3.3722 no 6_555
H(15) H(41A) 2.5042 no 4_554
H(15) H(41B) 3.4486 no 4_554
H(16) F(1) 2.5944 no 4_564
H(16) F(3) 3.3645 no 4_564
H(16) C(5) 3.3449 no 4_564
H(16) C(28) 3.4092 no .
H(16) B(1) 3.4990 no 4_564
H(16) H(5) 2.4950 no 4_564
H(16) H(6) 3.5813 no 4_564
H(16) H(28) 3.2092 no .
H(16) H(29) 3.5291 no .
H(26A) F(3) 3.3869 no .
H(26A) F(4) 3.5203 no .
H(26B) F(4) 3.5330 no .
H(26B) C(7) 3.5415 no 1_545
H(26B) C(12) 3.1294 no .
H(26B) H(4B) 3.1567 no .
H(26B) H(7) 2.7306 no 1_545
H(26B) H(12A) 3.3550 no .
H(26B) H(12B) 2.2834 no .
H(26C) F(3) 2.5491 no .
H(26C) F(4) 2.8839 no .
H(26C) C(3) 3.5753 no .
H(26C) C(4) 3.4378 no .
H(26C) B(1) 3.2043 no .
H(26C) H(4A) 3.3664 no .
H(26C) H(4B) 2.9454 no .
H(26C) H(5) 3.5791 no .
H(26C) H(7) 3.3142 no 1_545
H(26C) H(40B) 3.3912 no 1_565
H(27) O(1) 3.2293 no .
H(27) O(2) 3.3726 no .
H(27) O(3) 3.4507 no .
H(27) O(4) 3.5813 no .
H(27) C(1) 2.8922 no .
H(27) C(2) 2.8719 no .
H(27) C(3) 3.0749 no .
H(27) C(4) 3.3347 no .
H(27) C(8) 3.5411 no .
H(27) C(9) 3.2229 no .
H(27) C(10) 3.4464 no .
H(27) H(4B) 2.6949 no .
H(27) H(12A) 3.4846 no .
H(27) H(12B) 3.5469 no .
H(28) F(1) 3.5413 no 4_564
H(28) O(2) 2.9300 no .
H(28) O(4) 2.8154 no .
H(28) C(1) 3.3699 no .
H(28) C(8) 3.5640 no .
H(28) C(9) 3.2459 no .
H(28) C(10) 3.4787 no .
H(28) C(12) 3.4156 no 1_565
H(28) C(16) 3.4443 no .
H(28) H(8) 3.3093 no .
H(28) H(12B) 3.3867 no 1_565
H(28) H(12C) 2.6173 no 1_565
H(28) H(13) 3.4721 no 1_565
H(28) H(16) 3.2092 no .
H(29) F(1) 2.5640 no 4_564
H(29) F(2) 3.4427 no 4_564
H(29) C(13) 3.3891 no 1_565
H(29) C(34) 3.2686 no 1_565
H(29) B(1) 3.5588 no 4_564
H(29) H(13) 2.4691 no 1_565
H(29) H(16) 3.5291 no .
H(29) H(34A) 2.6527 no 1_565
H(29) H(34B) 3.5665 no 1_565
H(29) H(34C) 3.1303 no 1_565
H(29) H(37) 3.1037 no 6_555
H(30) C(34) 3.1835 no 1_565
H(30) C(36) 3.2482 no 6_555
H(30) C(37) 3.1819 no 6_555
H(30) H(34A) 2.9375 no 1_565
H(30) H(34C) 2.5636 no 1_565
H(30) H(36) 2.8070 no 6_555
H(30) H(37) 2.6966 no 6_555
H(30) H(39A) 3.5916 no 1_565
H(30) H(39B) 2.9023 no 1_565
H(34A) F(2) 2.7350 no 4_554
H(34A) C(13) 3.5616 no .
H(34A) C(14) 3.5330 no .
H(34A) C(29) 3.3351 no 1_545
H(34A) C(30) 3.4853 no 1_545
H(34A) C(37) 3.5531 no 6_545
H(34A) H(13) 2.9211 no .
H(34A) H(14) 2.8851 no .
H(34A) H(29) 2.6527 no 1_545
H(34A) H(30) 2.9375 no 1_545
H(34A) H(37) 3.3220 no 6_545
H(34B) C(13) 3.2888 no .
H(34B) C(14) 3.1760 no .
H(34B) H(13) 2.8763 no .
H(34B) H(14) 2.6810 no .
H(34B) H(29) 3.5665 no 1_545
H(34B) H(36) 3.1347 no 6_555
H(34C) C(29) 3.4506 no 1_545
H(34C) C(30) 3.1820 no 1_545
H(34C) H(13) 3.5807 no .
H(34C) H(29) 3.1303 no 1_545
H(34C) H(30) 2.5636 no 1_545
H(34C) H(42A) 3.4688 no 7_546
H(35) F(2) 2.9434 no 4_554
H(35) O(9) 3.0853 no 6_545
H(35) C(31) 3.5088 no 6_545
H(35) C(32) 3.0540 no 6_545
H(35) C(37) 3.1697 no 6_545
H(35) C(38) 2.7129 no 6_545
H(35) C(42) 3.4854 no 4_554
H(35) H(37) 3.5276 no 6_545
H(35) H(38) 2.7768 no 6_545
H(35) H(42A) 3.5155 no 4_554
H(35) H(42B) 2.6233 no 4_554
H(36) O(7) 3.1242 no 6_545
H(36) O(9) 2.9248 no 6_545
H(36) C(23) 3.4762 no 6_545
H(36) C(30) 3.4184 no 6_545
H(36) C(31) 3.1915 no 6_545
H(36) C(32) 3.2994 no 6_545
H(36) C(33) 3.5625 no 6_545
H(36) H(30) 2.8070 no 6_545
H(36) H(34B) 3.1347 no 6_545
H(36) H(42B) 3.3970 no 4_554
H(37) F(1) 3.5477 no 7_556
H(37) F(2) 3.3925 no 7_556
H(37) F(3) 3.2638 no 7_556
H(37) C(14) 3.4024 no 6_545
H(37) C(15) 2.9638 no 6_545
H(37) C(29) 3.3051 no 6_545
H(37) C(30) 3.0732 no 6_545
H(37) H(14) 3.3091 no 6_545
H(37) H(15) 2.4969 no 6_545
H(37) H(29) 3.1037 no 6_545
H(37) H(30) 2.6966 no 6_545
H(37) H(34A) 3.3220 no 6_555
H(37) H(35) 3.5276 no 6_555
H(37) H(41A) 3.3002 no 7_546
H(38) F(2) 2.5700 no 7_556
H(38) F(3) 2.4083 no 7_556
H(38) B(1) 3.0157 no 7_556
H(38) H(15) 3.3722 no 6_545
H(38) H(35) 2.7768 no 6_555
H(38) H(40A) 3.0432 no 7_546
H(38) H(41A) 3.1048 no 7_546
H(39A) C(30) 3.5241 no 1_545
H(39A) H(30) 3.5916 no 1_545
H(39B) O(7) 2.8600 no 1_545
H(39B) C(23) 3.4050 no 1_545
H(39B) C(24) 3.3490 no 1_545
H(39B) C(30) 3.0877 no 1_545
H(39B) H(30) 2.9023 no 1_545
H(40A) O(7) 3.2455 no 1_545
H(40A) O(8) 3.2447 no 7_546
H(40A) C(23) 3.1334 no 1_545
H(40A) C(24) 3.2163 no 1_545
H(40A) C(25) 3.5070 no 1_545
H(40A) C(31) 3.1516 no 7_546
H(40A) C(32) 3.3569 no 7_546
H(40A) C(38) 3.2988 no 7_546
H(40A) H(38) 3.0432 no 7_546
H(40B) C(6) 3.4229 no 1_545
H(40B) C(7) 3.5606 no 1_545
H(40B) C(24) 3.1744 no 1_545
H(40B) C(25) 3.0963 no 1_545
H(40B) C(27) 3.3300 no 1_545
H(40B) C(30) 3.5081 no 1_545
H(40B) H(6) 3.5664 no 1_545
H(40B) H(26C) 3.3912 no 1_545
H(41A) F(3) 3.4666 no 1_545
H(41A) C(14) 3.2699 no 4_555
H(41A) C(15) 3.1457 no 4_555
H(41A) C(37) 3.1998 no 7_546
H(41A) C(38) 3.0620 no 7_546
H(41A) H(6) 3.2241 no 1_545
H(41A) H(14) 2.7535 no 4_555
H(41A) H(15) 2.5042 no 4_555
H(41A) H(37) 3.3002 no 7_546
H(41A) H(38) 3.1048 no 7_546
H(41B) F(2) 3.0047 no .
H(41B) F(4) 2.9004 no .
H(41B) C(6) 3.1389 no 1_545
H(41B) C(7) 3.4314 no 1_545
H(41B) B(1) 3.5071 no .
H(41B) H(6) 2.6919 no 1_545
H(41B) H(7) 3.2293 no 1_545
H(41B) H(14) 3.2422 no 4_555
H(41B) H(15) 3.4486 no 4_555
H(42A) C(32) 3.1711 no 7_546
H(42A) C(33) 3.2136 no 7_546
H(42A) C(35) 3.5523 no 7_546
H(42A) C(38) 3.4711 no 7_546
H(42A) H(34C) 3.4688 no 7_546
H(42A) H(35) 3.5155 no 4_555
H(42B) F(2) 2.7925 no .
H(42B) C(35) 3.1417 no 4_555
H(42B) C(36) 3.5513 no 4_555
H(42B) H(14) 3.5942 no 4_555
H(42B) H(35) 2.6233 no 4_555
H(42B) H(36) 3.3970 no 4_555
