#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179461 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335840.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_4335840
loop_
_publ_author_name
'Wataru Kosaka'
'Naoto Yamamoto'
'Hitoshi Miyasaka'
_publ_section_title
;
 Axial-Site Modifications of Paddlewheel Diruthenium(II, II) Complexes
 Supported by Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9908
_journal_page_last               9914
_journal_paper_doi               10.1021/ic401030r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H30 F4 N4 O8 Ru2'
_chemical_formula_sum            'C42 H30 F4 N4 O8 Ru2'
_chemical_formula_weight         996.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                91.041(4)
_cell_angle_beta                 95.394(3)
_cell_angle_gamma                96.821(4)
_cell_formula_units_Z            2
_cell_length_a                   10.035(2)
_cell_length_b                   10.492(2)
_cell_length_c                   18.480(4)
_cell_measurement_reflns_used    5039
_cell_measurement_temperature    113
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      2.05
_cell_volume                     1922.5(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0457
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             996.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.710
_refine_diff_density_min         -2.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     634
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     942
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0876P)²+8.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                5863
_reflns_number_total             6617
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic401030r_si_004.cif
_cod_data_source_block           Ru2(m-F)(7-azaindole)2take4
_cod_database_code               4335840
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.09051(5) 0.07737(5) 0.01219(3) 0.0151(2) Uani 1.0 2 d .
Ru2 Ru 0.40982(5) 0.45937(5) 0.46069(3) 0.0203(2) Uani 1.0 2 d .
F1 F 0.3326(14) -0.0630(14) 0.2098(7) 0.038(3) Uani 0.3400 2 d .
F2 F 0.0249(9) -0.4159(8) 0.1196(5) 0.0468(17) Uani 0.6600 2 d .
F3 F -0.3729(6) 0.0110(6) 0.1608(3) 0.0313(12) Uani 0.7500 2 d .
F4 F -0.0840(18) 0.3783(17) 0.1354(10) 0.034(3) Uani 0.2500 2 d .
F5 F 0.5097(6) 0.0688(6) 0.3870(4) 0.0442(13) Uani 0.8500 2 d .
F6 F 0.823(4) 0.203(4) 0.582(2) 0.050(4) Uani 0.1500 2 d .
F7 F 0.9114(6) 0.6894(6) 0.3911(3) 0.0442(12) Uani 0.9000 2 d .
F8 F 0.508(5) 0.604(5) 0.244(3) 0.036(4) Uani 0.1000 2 d .
O1 O 0.1690(5) -0.0373(5) 0.0917(3) 0.0211(9) Uani 1.0 2 d .
O2 O -0.0082(5) -0.1884(5) 0.0670(3) 0.0207(9) Uani 1.0 2 d .
O3 O -0.0133(5) 0.1638(5) 0.0862(3) 0.0202(9) Uani 1.0 2 d .
O4 O -0.1896(5) 0.0125(5) 0.0646(3) 0.0206(9) Uani 1.0 2 d .
O5 O 0.4928(6) 0.2897(5) 0.4539(3) 0.0310(10) Uani 1.0 2 d .
O6 O 0.6687(6) 0.3681(5) 0.5322(3) 0.0306(10) Uani 1.0 2 d .
O7 O 0.5122(6) 0.5243(5) 0.3741(3) 0.0287(10) Uani 1.0 2 d .
O8 O 0.6884(5) 0.6041(5) 0.4511(3) 0.0272(10) Uani 1.0 2 d .
N1 N 0.2756(6) 0.2351(6) 0.0423(4) 0.0245(10) Uani 1.0 2 d .
N2 N 0.4333(6) 0.1378(6) -0.0254(3) 0.0229(10) Uani 1.0 2 d .
N3 N 0.1974(18) 0.3750(19) 0.4019(11) 0.0564(13) Uani 0.5000 2 d .
N4 N 0.2949(10) 0.2846(11) 0.3098(6) 0.0572(14) Uani 0.5000 2 d .
N5 N 0.2565(17) 0.3490(19) 0.3735(11) 0.0559(14) Uani 0.5000 2 d .
N6 N 0.0759(10) 0.3798(11) 0.4362(6) 0.0593(14) Uani 0.5000 2 d .
C1 C 0.1025(7) -0.1446(7) 0.1026(4) 0.0217(9) Uani 1.0 2 d .
C2 C 0.1563(8) -0.2223(8) 0.1628(4) 0.0276(10) Uani 1.0 2 d .
C3 C 0.2542(9) -0.1672(9) 0.2160(5) 0.0362(11) Uani 1.0 2 d .
C4 C 0.2955(9) -0.2352(9) 0.2765(5) 0.0401(12) Uani 1.0 2 d .
C5 C 0.2391(9) -0.3617(9) 0.2837(5) 0.0370(12) Uani 1.0 2 d .
C6 C 0.1454(8) -0.4198(9) 0.2302(5) 0.0343(12) Uani 1.0 2 d .
C7 C 0.1046(8) -0.3498(8) 0.1706(4) 0.0314(11) Uani 1.0 2 d .
C8 C -0.1317(7) 0.1158(7) 0.0957(4) 0.0203(9) Uani 1.0 2 d .
C9 C -0.2048(7) 0.1848(7) 0.1476(4) 0.0250(9) Uani 1.0 2 d .
C10 C -0.3183(8) 0.1295(8) 0.1784(5) 0.0306(11) Uani 1.0 2 d .
C11 C -0.3839(9) 0.1955(8) 0.2262(5) 0.0364(12) Uani 1.0 2 d .
C12 C -0.3378(9) 0.3215(9) 0.2450(5) 0.0379(12) Uani 1.0 2 d .
C13 C -0.2271(8) 0.3814(9) 0.2138(5) 0.0353(12) Uani 1.0 2 d .
C14 C -0.1615(8) 0.3133(8) 0.1665(4) 0.0297(11) Uani 1.0 2 d .
C15 C 0.2644(8) 0.3370(7) 0.0852(4) 0.0278(11) Uani 1.0 2 d .
C16 C 0.3709(8) 0.4329(8) 0.1049(5) 0.0303(11) Uani 1.0 2 d .
C17 C 0.4965(8) 0.4283(8) 0.0811(4) 0.0292(11) Uani 1.0 2 d .
C18 C 0.5124(7) 0.3245(7) 0.0363(4) 0.0257(9) Uani 1.0 2 d .
C19 C 0.3985(7) 0.2316(7) 0.0189(4) 0.0227(9) Uani 1.0 2 d .
C20 C 0.6189(7) 0.2822(7) -0.0016(4) 0.0261(11) Uani 1.0 2 d .
C21 C 0.5679(7) 0.1707(7) -0.0377(4) 0.0249(10) Uani 1.0 2 d .
C22 C 0.6021(9) 0.2790(7) 0.4915(5) 0.0324(10) Uani 1.0 2 d .
C23 C 0.6590(9) 0.1548(8) 0.4885(5) 0.0394(11) Uani 1.0 2 d .
C24 C 0.6112(10) 0.0556(8) 0.4373(6) 0.0430(12) Uani 1.0 2 d .
C25 C 0.6664(10) -0.0577(9) 0.4354(6) 0.0479(13) Uani 1.0 2 d .
C26 C 0.7722(11) -0.0769(9) 0.4868(6) 0.0512(13) Uani 1.0 2 d .
C27 C 0.8246(11) 0.0186(9) 0.5373(6) 0.0516(13) Uani 1.0 2 d .
C28 C 0.7677(11) 0.1328(9) 0.5375(6) 0.0473(13) Uani 1.0 2 d .
C29 C 0.6285(8) 0.5870(7) 0.3880(4) 0.0282(9) Uani 1.0 2 d .
C30 C 0.6933(9) 0.6483(8) 0.3259(5) 0.0323(10) Uani 1.0 2 d .
C31 C 0.8277(9) 0.7012(9) 0.3309(5) 0.0372(11) Uani 1.0 2 d .
C32 C 0.8835(10) 0.7656(9) 0.2745(5) 0.0409(12) Uani 1.0 2 d .
C33 C 0.8036(10) 0.7778(9) 0.2101(5) 0.0416(12) Uani 1.0 2 d .
C34 C 0.6691(10) 0.7230(9) 0.2023(5) 0.0396(12) Uani 1.0 2 d .
C35 C 0.6155(9) 0.6594(8) 0.2597(5) 0.0357(12) Uani 1.0 2 d .
C36 C -0.0566(11) 0.3227(13) 0.4233(7) 0.0653(14) Uani 1.0 2 d .
C37 C -0.0776(12) 0.2388(12) 0.3652(7) 0.0646(14) Uani 1.0 2 d .
C38 C 0.058(3) 0.222(3) 0.3268(17) 0.0594(13) Uani 0.5000 2 d .
C39 C 0.188(2) 0.288(3) 0.3484(13) 0.0569(13) Uani 0.5000 2 d .
C40 C 0.100(3) 0.148(3) 0.2644(14) 0.0591(15) Uani 0.5000 2 d .
C41 C 0.247(3) 0.190(3) 0.2506(14) 0.0586(15) Uani 0.5000 2 d .
C42 C 0.195(3) 0.203(3) 0.2668(13) 0.0582(14) Uani 0.5000 2 d .
C43 C 0.070(3) 0.188(3) 0.2888(16) 0.0588(15) Uani 0.5000 2 d .
C44 C 0.011(3) 0.229(3) 0.3392(14) 0.0597(14) Uani 0.5000 2 d .
C45 C 0.128(3) 0.322(3) 0.3854(13) 0.0578(13) Uani 0.5000 2 d .
C46 C 0.2949(10) 0.2846(11) 0.3098(6) 0.0757(14) Uani 0.5000 2 d .
C47 C 0.0759(10) 0.3798(11) 0.4362(6) 0.0685(14) Uani 0.5000 2 d .
H4 H 0.3619 -0.1956 0.3126 0.0481 Uiso 1.0 2 calc R
H5 H 0.2651 -0.4078 0.3254 0.0444 Uiso 1.0 2 calc R
H6 H 0.1089 -0.5069 0.2341 0.0412 Uiso 1.0 2 calc R
H11 H -0.4609 0.1542 0.2463 0.0437 Uiso 1.0 2 calc R
H12 H -0.3812 0.3671 0.2790 0.0455 Uiso 1.0 2 calc R
H13 H -0.1965 0.4694 0.2250 0.0424 Uiso 1.0 2 calc R
H15 H 0.1798 0.3442 0.1030 0.0334 Uiso 1.0 2 calc R
H16 H 0.3566 0.5030 0.1354 0.0364 Uiso 1.0 2 calc R
H17 H 0.5692 0.4934 0.0948 0.0350 Uiso 1.0 2 calc R
H20 H 0.7081 0.3243 -0.0013 0.0313 Uiso 1.0 2 calc R
H21 H 0.6169 0.1220 -0.0673 0.0299 Uiso 1.0 2 calc R
H25 H 0.6328 -0.1223 0.3994 0.0575 Uiso 1.0 2 calc R
H26 H 0.8086 -0.1565 0.4870 0.0614 Uiso 1.0 2 calc R
H27 H 0.8985 0.0064 0.5715 0.0619 Uiso 1.0 2 calc R
H32 H 0.9755 0.8012 0.2797 0.0491 Uiso 1.0 2 calc R
H33 H 0.8405 0.8234 0.1713 0.0499 Uiso 1.0 2 calc R
H34 H 0.6148 0.7294 0.1579 0.0475 Uiso 1.0 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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.15(12) yes 2_555 .
Ru1 Ru1 O2 89.49(12) yes 2_555 2_555
Ru1 Ru1 O3 89.56(12) yes 2_555 .
Ru1 Ru1 O4 88.77(12) yes 2_555 2_555
Ru1 Ru1 N1 177.66(15) yes 2_555 .
O1 Ru1 O2 178.62(17) yes . 2_555
O1 Ru1 O3 91.19(19) yes . .
O1 Ru1 O4 89.66(19) yes . 2_555
O1 Ru1 N1 89.16(19) yes . .
O2 Ru1 O3 88.57(19) yes 2_555 .
O2 Ru1 O4 90.55(19) yes 2_555 2_555
O2 Ru1 N1 92.19(19) yes 2_555 .
O3 Ru1 O4 178.12(17) yes . 2_555
O3 Ru1 N1 88.8(2) yes . .
O4 Ru1 N1 92.8(2) yes 2_555 .
Ru2 Ru2 O5 89.25(15) yes 2_666 .
Ru2 Ru2 O6 89.58(14) yes 2_666 2_666
Ru2 Ru2 O7 89.94(14) yes 2_666 .
Ru2 Ru2 O8 88.67(14) yes 2_666 2_666
Ru2 Ru2 N3 167.6(5) yes 2_666 .
Ru2 Ru2 N5 168.4(5) yes 2_666 .
O5 Ru2 O6 178.6(2) yes . 2_666
O5 Ru2 O7 88.9(3) yes . .
O5 Ru2 O8 91.0(3) yes . 2_666
O5 Ru2 N3 94.8(6) yes . .
O5 Ru2 N5 80.0(5) yes . .
O6 Ru2 O7 90.3(3) yes 2_666 .
O6 Ru2 O8 89.8(2) yes 2_666 2_666
O6 Ru2 N3 86.5(6) yes 2_666 .
O6 Ru2 N5 101.1(5) yes 2_666 .
O7 Ru2 O8 178.60(19) yes . 2_666
O7 Ru2 N3 101.9(5) yes . .
O7 Ru2 N5 85.4(5) yes . .
O8 Ru2 N3 79.5(5) yes 2_666 .
O8 Ru2 N5 96.0(5) yes 2_666 .
N3 Ru2 N5 21.9(7) yes . .
Ru1 O1 C1 118.3(4) yes . .
Ru1 O2 C1 118.6(5) yes 2_555 .
Ru1 O3 C8 119.1(5) yes . .
Ru1 O4 C8 118.5(5) yes 2_555 .
Ru2 O5 C22 118.8(5) yes . .
Ru2 O6 C22 117.9(5) yes 2_666 .
Ru2 O7 C29 118.0(5) yes . .
Ru2 O8 C29 119.6(5) yes 2_666 .
Ru1 N1 C15 120.9(5) yes . .
Ru1 N1 C19 124.1(5) yes . .
C15 N1 C19 115.0(6) yes . .
C19 N2 C21 107.5(6) yes . .
Ru2 N3 N5 75.8(16) yes . .
Ru2 N3 N6 121.5(12) yes . .
Ru2 N3 C39 120.9(15) yes . .
Ru2 N3 C45 162(3) yes . .
Ru2 N3 C47 121.5(12) yes . .
N5 N3 N6 161(3) yes . .
N5 N3 C39 46.5(17) yes . .
N5 N3 C45 98(3) yes . .
N5 N3 C47 161(3) yes . .
N6 N3 C39 114.5(16) yes . .
N6 N3 C45 63(2) yes . .
N6 N3 C47 0.0(9) yes . .
C39 N3 C45 52(2) yes . .
C39 N3 C47 114.5(16) yes . .
C45 N3 C47 63(2) yes . .
N5 N4 C39 39.8(12) yes . .
N5 N4 C41 144.4(14) yes . .
N5 N4 C42 118.5(14) yes . .
C39 N4 C41 104.5(14) yes . .
C39 N4 C42 78.8(15) yes . .
C41 N4 C42 26.1(14) yes . .
Ru2 N5 N3 82.3(16) yes . .
Ru2 N5 N4 123.6(11) yes . .
Ru2 N5 C39 164(3) yes . .
Ru2 N5 C45 120.6(15) yes . .
Ru2 N5 C46 123.6(11) yes . .
N3 N5 N4 154(2) yes . .
N3 N5 C39 91(3) yes . .
N3 N5 C45 40.3(17) yes . .
N3 N5 C46 154(2) yes . .
N4 N5 C39 64.3(18) yes . .
N4 N5 C45 114.8(16) yes . .
N4 N5 C46 0.0(8) yes . .
C39 N5 C45 50.7(19) yes . .
C39 N5 C46 64.3(18) yes . .
C45 N5 C46 114.8(16) yes . .
N3 N6 C36 135.7(12) yes . .
N3 N6 C45 36.7(12) yes . .
C36 N6 C45 99.1(13) yes . .
O1 C1 O2 124.5(7) yes . .
O1 C1 C2 117.6(6) yes . .
O2 C1 C2 117.9(6) yes . .
C1 C2 C3 120.9(7) yes . .
C1 C2 C7 121.5(6) yes . .
C3 C2 C7 117.5(7) yes . .
F1 C3 C2 125.2(9) yes . .
F1 C3 C4 112.1(9) yes . .
C2 C3 C4 121.4(8) yes . .
C3 C4 C5 119.7(8) yes . .
C4 C5 C6 119.9(8) yes . .
C5 C6 C7 119.5(8) yes . .
F2 C7 C2 122.6(8) yes . .
F2 C7 C6 115.1(8) yes . .
C2 C7 C6 121.9(7) yes . .
O3 C8 O4 123.9(7) yes . .
O3 C8 C9 117.2(6) yes . .
O4 C8 C9 118.9(6) yes . .
C8 C9 C10 123.9(7) yes . .
C8 C9 C14 119.7(7) yes . .
C10 C9 C14 116.4(7) yes . .
F3 C10 C9 121.4(8) yes . .
F3 C10 C11 115.8(7) yes . .
C9 C10 C11 122.7(7) yes . .
C10 C11 C12 119.8(8) yes . .
C11 C12 C13 119.3(9) yes . .
C12 C13 C14 120.1(8) yes . .
F4 C14 C9 123.6(12) yes . .
F4 C14 C13 113.4(12) yes . .
C9 C14 C13 121.7(7) yes . .
N1 C15 C16 123.2(7) yes . .
C15 C16 C17 121.4(8) yes . .
C16 C17 C18 117.2(7) yes . .
C17 C18 C19 117.5(7) yes . .
C17 C18 C20 136.6(7) yes . .
C19 C18 C20 105.9(7) yes . .
N1 C19 N2 125.4(6) yes . .
N1 C19 C18 125.6(7) yes . .
N2 C19 C18 109.0(6) yes . .
C18 C20 C21 107.1(6) yes . .
N2 C21 C20 110.5(7) yes . .
O5 C22 O6 124.4(8) yes . .
O5 C22 C23 118.5(7) yes . .
O6 C22 C23 117.0(7) yes . .
C22 C23 C24 123.7(8) yes . .
C22 C23 C28 119.9(8) yes . .
C24 C23 C28 116.3(9) yes . .
F5 C24 C23 120.7(8) yes . .
F5 C24 C25 116.8(8) yes . .
C23 C24 C25 122.4(9) yes . .
C24 C25 C26 119.3(9) yes . .
C25 C26 C27 120.5(10) yes . .
C26 C27 C28 118.9(10) yes . .
F6 C28 C23 127(2) yes . .
F6 C28 C27 111(2) yes . .
C23 C28 C27 122.5(9) yes . .
O7 C29 O8 123.7(7) yes . .
O7 C29 C30 117.3(7) yes . .
O8 C29 C30 118.9(7) yes . .
C29 C30 C31 123.1(7) yes . .
C29 C30 C35 119.4(8) yes . .
C31 C30 C35 117.4(8) yes . .
F7 C31 C30 121.3(8) yes . .
F7 C31 C32 116.4(8) yes . .
C30 C31 C32 122.3(8) yes . .
C31 C32 C33 119.2(9) yes . .
C32 C33 C34 120.1(9) yes . .
C33 C34 C35 119.5(8) yes . .
F8 C35 C30 125(3) yes . .
F8 C35 C34 113(3) yes . .
C30 C35 C34 121.4(8) yes . .
N6 C36 C37 113.5(11) yes . .
N6 C36 C47 0.0(9) yes . .
C37 C36 C47 113.5(11) yes . .
C36 C37 C38 113.4(13) yes . .
C36 C37 C44 113.5(17) yes . .
C38 C37 C44 1.3(18) yes . .
C37 C38 C39 125(3) yes . .
C37 C38 C40 138.5(19) yes . .
C37 C38 C42 170(2) yes . .
C37 C38 C43 131(3) yes . .
C37 C38 C44 2(4) yes . .
C37 C38 C45 84.7(18) yes . .
C39 C38 C40 96(2) yes . .
C39 C38 C42 62.7(15) yes . .
C39 C38 C43 102(3) yes . .
C39 C38 C44 125(5) yes . .
C39 C38 C45 40.6(15) yes . .
C40 C38 C42 34.2(13) yes . .
C40 C38 C43 11(3) yes . .
C40 C38 C44 138(5) yes . .
C40 C38 C45 137(2) yes . .
C42 C38 C43 40(2) yes . .
C42 C38 C44 168(5) yes . .
C42 C38 C45 103.0(17) yes . .
C43 C38 C44 131(5) yes . .
C43 C38 C45 142(3) yes . .
C44 C38 C45 85(4) yes . .
N3 C39 N4 118.0(18) yes . .
N3 C39 N5 42.5(17) yes . .
N3 C39 C38 117(3) yes . .
N3 C39 C42 167(2) yes . .
N3 C39 C43 143(2) yes . .
N3 C39 C44 102.7(18) yes . .
N3 C39 C45 41.1(17) yes . .
N3 C39 C46 118.0(18) yes . .
N4 C39 N5 75.9(19) yes . .
N4 C39 C38 124(2) yes . .
N4 C39 C42 52.2(12) yes . .
N4 C39 C43 97.3(16) yes . .
N4 C39 C44 137.9(18) yes . .
N4 C39 C45 159(3) yes . .
N4 C39 C46 0.0(9) yes . .
N5 C39 C38 160(3) yes . .
N5 C39 C42 128(3) yes . .
N5 C39 C43 171(3) yes . .
N5 C39 C44 145(3) yes . .
N5 C39 C45 84(3) yes . .
N5 C39 C46 75.9(19) yes . .
C38 C39 C42 71.4(17) yes . .
C38 C39 C43 26.3(16) yes . .
C38 C39 C44 14.7(15) yes . .
C38 C39 C45 76(2) yes . .
C38 C39 C46 124(2) yes . .
C42 C39 C43 45.1(13) yes . .
C42 C39 C44 85.8(15) yes . .
C42 C39 C45 147(3) yes . .
C42 C39 C46 52.2(12) yes . .
C43 C39 C44 40.8(13) yes . .
C43 C39 C45 103(2) yes . .
C43 C39 C46 97.3(16) yes . .
C44 C39 C45 61.8(18) yes . .
C44 C39 C46 137.9(18) yes . .
C45 C39 C46 159(3) yes . .
C38 C40 C41 112(2) yes . .
C38 C40 C42 93(3) yes . .
C38 C40 C43 12(3) yes . .
C38 C40 C44 11.1(12) yes . .
C41 C40 C42 19.6(18) yes . .
C41 C40 C43 118(4) yes . .
C41 C40 C44 122.9(18) yes . .
C42 C40 C43 98(4) yes . .
C42 C40 C44 104(3) yes . .
C43 C40 C44 9(3) yes . .
N4 C41 C40 103.1(18) yes . .
N4 C41 C42 72(3) yes . .
N4 C41 C43 85.0(15) yes . .
N4 C41 C46 0.0(9) yes . .
C40 C41 C42 33(3) yes . .
C40 C41 C43 18.7(13) yes . .
C40 C41 C46 103.1(18) yes . .
C42 C41 C43 14(3) yes . .
C42 C41 C46 72(3) yes . .
C43 C41 C46 85.0(15) yes . .
N4 C42 C38 94.9(16) yes . .
N4 C42 C39 48.9(11) yes . .
N4 C42 C40 146(3) yes . .
N4 C42 C41 82(3) yes . .
N4 C42 C43 117(3) yes . .
N4 C42 C46 0.0(9) yes . .
C38 C42 C39 45.9(12) yes . .
C38 C42 C40 53(2) yes . .
C38 C42 C41 170(4) yes . .
C38 C42 C43 22.4(15) yes . .
C38 C42 C46 94.9(16) yes . .
C39 C42 C40 98(3) yes . .
C39 C42 C41 130(4) yes . .
C39 C42 C43 68.3(17) yes . .
C39 C42 C46 48.9(11) yes . .
C40 C42 C41 128(4) yes . .
C40 C42 C43 32(2) yes . .
C40 C42 C46 146(3) yes . .
C41 C42 C43 159(4) yes . .
C41 C42 C46 82(3) yes . .
C43 C42 C46 117(3) yes . .
C38 C43 C39 51(3) yes . .
C38 C43 C40 157(5) yes . .
C38 C43 C41 124(3) yes . .
C38 C43 C42 118(3) yes . .
C38 C43 C44 20(2) yes . .
C39 C43 C40 114(3) yes . .
C39 C43 C41 72.7(13) yes . .
C39 C43 C42 66.6(16) yes . .
C39 C43 C44 70.8(18) yes . .
C40 C43 C41 44(3) yes . .
C40 C43 C42 50(3) yes . .
C40 C43 C44 165(5) yes . .
C41 C43 C42 6.7(14) yes . .
C41 C43 C44 143(2) yes . .
C42 C43 C44 137(3) yes . .
C37 C44 C38 176(6) yes . .
C37 C44 C39 140(3) yes . .
C37 C44 C40 150(3) yes . .
C37 C44 C43 152(3) yes . .
C37 C44 C45 105(3) yes . .
C38 C44 C39 40(4) yes . .
C38 C44 C40 31(4) yes . .
C38 C44 C43 29(4) yes . .
C38 C44 C45 75(4) yes . .
C39 C44 C40 70.5(14) yes . .
C39 C44 C43 68.5(17) yes . .
C39 C44 C45 34.8(13) yes . .
C40 C44 C43 5.4(16) yes . .
C40 C44 C45 105.3(17) yes . .
C43 C44 C45 103(2) yes . .
N3 C45 N5 41.6(19) yes . .
N3 C45 N6 80(3) yes . .
N3 C45 C38 150(3) yes . .
N3 C45 C39 87(3) yes . .
N3 C45 C44 168(3) yes . .
N3 C45 C47 80(3) yes . .
N5 C45 N6 121.9(19) yes . .
N5 C45 C38 109(2) yes . .
N5 C45 C39 45.8(17) yes . .
N5 C45 C44 129(3) yes . .
N5 C45 C47 121.9(19) yes . .
N6 C45 C38 129.3(19) yes . .
N6 C45 C39 168(3) yes . .
N6 C45 C44 108.8(18) yes . .
N6 C45 C47 0.0(9) yes . .
C38 C45 C39 63.0(19) yes . .
C38 C45 C44 20.5(14) yes . .
C38 C45 C47 129.3(19) yes . .
C39 C45 C44 83(2) yes . .
C39 C45 C47 168(3) yes . .
C44 C45 C47 108.8(18) yes . .
N5 C46 C39 39.8(12) yes . .
N5 C46 C41 144.4(14) yes . .
N5 C46 C42 118.5(14) yes . .
C39 C46 C41 104.5(14) yes . .
C39 C46 C42 78.8(15) yes . .
C41 C46 C42 26.1(14) yes . .
N3 C47 C36 135.7(12) yes . .
N3 C47 C45 36.7(12) yes . .
C36 C47 C45 99.1(13) yes . .
C3 C4 H4 120.163 no . .
C5 C4 H4 120.163 no . .
C4 C5 H5 120.060 no . .
C6 C5 H5 120.063 no . .
C5 C6 H6 120.231 no . .
C7 C6 H6 120.231 no . .
C10 C11 H11 120.092 no . .
C12 C11 H11 120.090 no . .
C11 C12 H12 120.353 no . .
C13 C12 H12 120.343 no . .
C12 C13 H13 119.975 no . .
C14 C13 H13 119.963 no . .
N1 C15 H15 118.378 no . .
C16 C15 H15 118.381 no . .
C15 C16 H16 119.293 no . .
C17 C16 H16 119.288 no . .
C16 C17 H17 121.400 no . .
C18 C17 H17 121.388 no . .
C18 C20 H20 126.454 no . .
C21 C20 H20 126.456 no . .
N2 C21 H21 124.773 no . .
C20 C21 H21 124.772 no . .
C24 C25 H25 120.363 no . .
C26 C25 H25 120.361 no . .
C25 C26 H26 119.749 no . .
C27 C26 H26 119.741 no . .
C26 C27 H27 120.529 no . .
C28 C27 H27 120.521 no . .
C31 C32 H32 120.380 no . .
C33 C32 H32 120.376 no . .
C32 C33 H33 119.950 no . .
C34 C33 H33 119.939 no . .
C33 C34 H34 120.245 no . .
C35 C34 H34 120.244 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2930(8) yes 2_555
Ru1 O1 2.073(5) yes .
Ru1 O2 2.060(5) yes 2_555
Ru1 O3 2.056(5) yes .
Ru1 O4 2.082(5) yes 2_555
Ru1 N1 2.354(6) yes .
Ru2 Ru2 2.2820(8) yes 2_666
Ru2 O5 2.060(6) yes .
Ru2 O6 2.065(6) yes 2_666
Ru2 O7 2.064(6) yes .
Ru2 O8 2.064(5) yes 2_666
Ru2 N3 2.364(17) yes .
Ru2 N5 2.313(17) yes .
F1 C3 1.283(16) yes .
F2 C7 1.308(11) yes .
F3 C10 1.321(10) yes .
F4 C14 1.17(2) yes .
F5 C24 1.335(11) yes .
F6 C28 1.14(4) yes .
F7 C31 1.346(10) yes .
F8 C35 1.17(5) yes .
O1 C1 1.268(8) yes .
O2 C1 1.268(8) yes .
O3 C8 1.263(8) yes .
O4 C8 1.268(8) yes .
O5 C22 1.260(10) yes .
O6 C22 1.271(9) yes .
O7 C29 1.271(9) yes .
O8 C29 1.260(9) yes .
N1 C15 1.341(10) yes .
N1 C19 1.349(10) yes .
N2 C19 1.367(10) yes .
N2 C21 1.394(9) yes .
N3 N5 0.89(3) yes .
N3 N6 1.43(3) yes .
N3 C39 1.32(3) yes .
N3 C45 0.87(3) yes .
N3 C47 1.43(3) yes .
N4 N5 1.45(3) yes .
N4 C39 1.35(3) yes .
N4 C41 1.47(3) yes .
N4 C42 1.41(3) yes .
N5 C39 0.96(3) yes .
N5 C45 1.33(3) yes .
N5 C46 1.45(3) yes .
N6 C36 1.388(15) yes .
N6 C45 1.29(3) yes .
C1 C2 1.490(10) yes .
C2 C3 1.389(11) yes .
C2 C7 1.392(11) yes .
C3 C4 1.393(13) yes .
C4 C5 1.394(13) yes .
C5 C6 1.378(11) yes .
C6 C7 1.392(12) yes .
C8 C9 1.489(11) yes .
C9 C10 1.390(11) yes .
C9 C14 1.394(11) yes .
C10 C11 1.375(12) yes .
C11 C12 1.375(12) yes .
C12 C13 1.390(12) yes .
C13 C14 1.379(12) yes .
C15 C16 1.395(10) yes .
C16 C17 1.379(11) yes .
C17 C18 1.390(11) yes .
C18 C19 1.418(9) yes .
C18 C20 1.439(11) yes .
C20 C21 1.357(10) yes .
C22 C23 1.486(12) yes .
C23 C24 1.403(12) yes .
C23 C28 1.395(14) yes .
C24 C25 1.370(14) yes .
C25 C26 1.392(15) yes .
C26 C27 1.379(14) yes .
C27 C28 1.388(14) yes .
C29 C30 1.490(11) yes .
C30 C31 1.390(12) yes .
C30 C35 1.402(12) yes .
C31 C32 1.379(13) yes .
C32 C33 1.388(13) yes .
C33 C34 1.396(13) yes .
C34 C35 1.381(13) yes .
C36 C37 1.361(18) yes .
C36 C47 1.388(15) yes .
C37 C38 1.62(3) yes .
C37 C44 1.06(3) yes .
C38 C39 1.42(3) yes .
C38 C40 1.49(4) yes .
C38 C42 1.87(4) yes .
C38 C43 0.81(5) yes .
C38 C44 0.56(4) yes .
C38 C45 1.55(4) yes .
C39 C42 1.75(4) yes .
C39 C43 1.78(4) yes .
C39 C44 1.80(3) yes .
C39 C45 1.03(4) yes .
C39 C46 1.35(3) yes .
C40 C41 1.54(4) yes .
C40 C42 1.05(4) yes .
C40 C43 0.72(4) yes .
C40 C44 1.95(4) yes .
C41 C42 0.65(4) yes .
C41 C43 1.98(4) yes .
C41 C46 1.47(3) yes .
C42 C43 1.35(4) yes .
C42 C46 1.41(3) yes .
C43 C44 1.25(4) yes .
C44 C45 1.60(4) yes .
C45 C47 1.29(3) yes .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ru1 N2 3.559(6) no .
F1 O1 2.643(14) no .
F1 C1 2.932(14) no .
F1 C5 3.502(17) no .
F1 C7 3.576(15) no .
F2 O2 2.639(10) no .
F2 C1 2.892(11) no .
F2 C3 3.594(11) no .
F2 C5 3.545(11) no .
F3 O4 2.673(8) no .
F3 N2 2.899(8) no 2_555
F3 C8 2.912(9) no .
F3 C12 3.550(11) no .
F3 C14 3.595(9) no .
F3 C21 3.279(9) no 2_555
F4 O3 2.61(2) no .
F4 C8 2.810(19) no .
F4 C10 3.455(19) no .
F4 C12 3.41(2) no .
F5 O5 2.637(8) no .
F5 N4 3.536(13) no .
F5 C22 2.912(10) no .
F5 C26 3.582(12) no .
F5 C46 3.536(13) no .
F6 O6 2.58(4) no .
F6 C22 2.84(4) no .
F6 C24 3.47(4) no .
F6 C26 3.35(4) no .
F7 O8 2.657(8) no .
F7 N6 3.280(12) no 2_666
F7 C29 2.908(10) no .
F7 C33 3.590(11) no .
F7 C47 3.280(12) no 2_666
F8 O7 2.56(5) no .
F8 C29 2.84(5) no .
F8 C31 3.48(5) no .
F8 C33 3.41(5) no .
O1 C3 2.809(10) no .
O1 C8 3.589(9) no .
O1 C8 3.519(8) no 2_555
O2 C7 2.825(10) no .
O2 C8 3.494(9) no 2_555
O3 C1 3.574(9) no .
O3 C1 3.515(8) no 2_555
O3 C14 2.785(10) no .
O3 C15 3.143(9) no .
O4 N2 2.776(7) no 2_555
O4 C1 3.550(9) no .
O4 C1 3.550(9) no 2_555
O4 C10 2.896(10) no .
O4 C19 3.363(8) no 2_555
O5 N4 3.164(12) no .
O5 C24 2.876(11) no .
O5 C29 3.537(9) no .
O5 C29 3.551(10) no 2_666
O5 C39 3.47(3) no .
O5 C46 3.164(12) no .
O6 N6 3.458(11) no 2_666
O6 C28 2.769(11) no .
O6 C29 3.575(9) no .
O6 C29 3.526(10) no 2_666
O6 C47 3.458(11) no 2_666
O7 N4 3.255(11) no .
O7 C22 3.540(10) no .
O7 C22 3.557(10) no 2_666
O7 C35 2.779(10) no .
O7 C46 3.255(11) no .
O8 N6 2.989(11) no 2_666
O8 C22 3.529(9) no .
O8 C22 3.537(11) no 2_666
O8 C31 2.873(10) no .
O8 C45 3.42(3) no 2_666
O8 C47 2.989(11) no 2_666
N1 C17 2.850(9) no .
N1 C20 3.592(10) no .
N1 C21 3.535(10) no .
N2 C15 3.572(10) no .
N2 C17 3.558(10) no .
N3 C37 2.97(2) no .
N3 C40 3.44(3) no .
N3 C41 3.49(4) no .
N4 N6 3.561(16) no .
N4 C47 3.561(16) no .
N5 C36 3.34(2) no .
N5 C37 3.40(2) no .
N5 C40 3.07(3) no .
N6 C43 3.35(3) no .
N6 C46 3.561(16) no .
C2 C5 2.808(12) no .
C3 C6 2.770(12) no .
C4 C7 2.759(11) no .
C9 C12 2.808(12) no .
C10 C13 2.739(12) no .
C11 C14 2.754(12) no .
C15 C18 2.743(11) no .
C16 C19 2.676(11) no .
C23 C26 2.804(14) no .
C24 C27 2.763(14) no .
C25 C28 2.758(13) no .
C30 C33 2.800(13) no .
C31 C34 2.762(12) no .
C32 C35 2.773(13) no .
C36 C39 2.98(3) no .
C36 C43 3.27(3) no .
C41 C45 3.22(4) no .
C43 C47 3.35(3) no .
C46 C47 3.561(16) no .
F1 F3 3.184(15) no 1_655
F1 C41 2.99(3) no .
F1 C42 3.44(3) no .
F2 F4 2.338(19) no 1_545
F2 C14 3.384(11) no 1_545
F3 F1 3.184(15) no 1_455
F3 C33 3.280(12) no 1_445
F3 C34 3.197(11) no 1_445
F4 F2 2.338(19) no 1_565
F4 C6 3.287(18) no 1_565
F4 C7 3.249(19) no 1_565
F5 C11 3.484(11) no 1_655
F6 F7 2.77(4) no 2_766
F6 C4 3.01(4) no 2_656
F6 C5 3.12(4) no 2_656
F6 C36 3.47(4) no 1_655
F7 F6 2.77(4) no 2_766
F7 C26 3.494(13) no 1_565
F8 C4 2.97(6) no 1_565
F8 C5 2.92(6) no 1_565
F8 C12 3.50(5) no 1_655
F8 C16 3.21(5) no .
F8 C17 3.48(5) no .
O1 C21 3.354(9) no 2_655
O2 C33 3.391(11) no 1_445
O3 C40 3.39(3) no .
O4 C21 3.531(9) no 1_455
O5 C25 3.541(11) no 2_656
O5 C26 3.534(12) no 2_656
O6 C5 3.445(10) no 2_656
O7 C5 3.424(10) no 1_565
O8 C25 3.597(11) no 1_565
O8 C26 3.389(11) no 1_565
N2 N2 3.438(9) no 2_655
N2 C21 3.460(10) no 2_655
N3 C5 3.56(3) no 1_565
N5 C5 3.50(3) no 1_565
C2 C32 3.573(13) no 1_445
C4 F6 3.01(4) no 2_656
C4 F8 2.97(6) no 1_545
C4 C35 3.556(14) no 1_545
C5 F6 3.12(4) no 2_656
C5 F8 2.92(6) no 1_545
C5 O6 3.445(10) no 2_656
C5 O7 3.424(10) no 1_545
C5 N3 3.56(3) no 1_545
C5 N5 3.50(3) no 1_545
C6 F4 3.287(18) no 1_545
C6 C32 3.594(14) no 1_445
C7 F4 3.249(19) no 1_545
C7 C32 3.381(13) no 1_445
C7 C33 3.576(13) no 1_445
C8 C20 3.584(10) no 1_455
C9 C20 3.375(10) no 1_455
C11 F5 3.484(11) no 1_455
C12 F8 3.50(5) no 1_455
C12 C17 3.579(12) no 1_455
C12 C37 3.467(15) no .
C13 C37 3.496(15) no .
C14 F2 3.384(11) no 1_565
C14 C43 3.48(3) no .
C15 C41 3.46(3) no .
C16 F8 3.21(5) no .
C16 C20 3.572(11) no 2_665
C17 F8 3.48(5) no .
C17 C12 3.579(12) no 1_655
C17 C17 3.381(11) no 2_665
C17 C18 3.415(11) no 2_665
C18 C17 3.415(11) no 2_665
C20 C8 3.584(10) no 1_655
C20 C9 3.375(10) no 1_655
C20 C16 3.572(11) no 2_665
C21 O1 3.354(9) no 2_655
C21 O4 3.531(9) no 1_655
C21 N2 3.460(10) no 2_655
C23 C36 3.497(15) no 1_655
C24 C24 3.489(14) no 2_656
C25 O5 3.541(11) no 2_656
C25 O8 3.597(11) no 1_545
C26 F7 3.494(13) no 1_545
C26 O5 3.534(12) no 2_656
C26 O8 3.389(11) no 1_545
C28 C36 3.399(16) no 1_655
C32 C2 3.573(13) no 1_665
C32 C6 3.594(14) no 1_665
C32 C7 3.381(13) no 1_665
C33 F3 3.280(12) no 1_665
C33 O2 3.391(11) no 1_665
C33 C7 3.576(13) no 1_665
C34 F3 3.197(11) no 1_665
C35 C4 3.556(14) no 1_565
C36 F6 3.47(4) no 1_455
C36 C23 3.497(15) no 1_455
C36 C28 3.399(16) no 1_455
C37 C12 3.467(15) no .
C37 C13 3.496(15) no .
C40 O3 3.39(3) no .
C41 F1 2.99(3) no .
C41 C15 3.46(3) no .
C42 F1 3.44(3) no .
C43 C14 3.48(3) no .
Ru1 H15 3.2260 no .
F1 H4 2.3914 no .
F2 H6 2.4550 no .
F3 H11 2.4545 no .
F3 H21 3.0386 no 2_555
F4 H13 2.3399 no .
F4 H15 2.8300 no .
F5 H25 2.4806 no .
F6 H27 2.2918 no .
F7 H32 2.4880 no .
F8 H34 2.3407 no .
O3 H15 2.5353 no .
N1 H16 3.2458 no .
N2 H20 3.1760 no .
C2 H4 3.2807 no .
C2 H6 3.2867 no .
C3 H5 3.2682 no .
C4 H6 3.2593 no .
C6 H4 3.2568 no .
C7 H5 3.2534 no .
C9 H11 3.2765 no .
C9 H13 3.2753 no .
C10 H12 3.2389 no .
C11 H13 3.2438 no .
C13 H11 3.2469 no .
C14 H12 3.2575 no .
C15 H17 3.2822 no .
C17 H15 3.2609 no .
C17 H20 3.0189 no .
C18 H16 3.2268 no .
C18 H21 3.1680 no .
C19 H15 3.1335 no .
C19 H17 3.2761 no .
C19 H20 3.2015 no .
C19 H21 3.1392 no .
C20 H17 2.9354 no .
C23 H25 3.2851 no .
C23 H27 3.2927 no .
C24 H26 3.2406 no .
C25 H27 3.2666 no .
C27 H25 3.2635 no .
C28 H26 3.2433 no .
C30 H32 3.2783 no .
C30 H34 3.2834 no .
C31 H33 3.2456 no .
C32 H34 3.2700 no .
C34 H32 3.2721 no .
C35 H33 3.2569 no .
H4 H5 2.3468 no .
H5 H6 2.3328 no .
H11 H12 2.3310 no .
H12 H13 2.3447 no .
H15 H16 2.3117 no .
H16 H17 2.3388 no .
H17 H20 3.0297 no .
H20 H21 2.4633 no .
H25 H26 2.3443 no .
H26 H27 2.3334 no .
H32 H33 2.3425 no .
H33 H34 2.3487 no .
Ru2 H5 3.1971 no 1_565
F1 H11 2.9153 no 1_655
F1 H21 2.7989 no 2_655
F2 H13 3.2310 no 1_545
F2 H15 3.1361 no 1_545
F2 H16 3.5202 no 1_545
F2 H33 3.4630 no 1_445
F3 H33 3.0706 no 1_445
F3 H34 2.9409 no 1_445
F4 H6 2.6873 no 1_565
F4 H20 3.1198 no 1_455
F5 H4 3.2068 no .
F5 H11 2.7962 no 1_655
F6 H4 2.8149 no 2_656
F6 H5 2.9922 no 2_656
F6 H32 3.1178 no 2_766
F7 H26 2.7303 no 1_565
F7 H27 3.5404 no 2_766
F8 H4 3.0303 no 1_565
F8 H5 2.9749 no 1_565
F8 H12 2.8981 no 1_655
F8 H13 3.4749 no 1_655
F8 H16 2.5328 no .
F8 H17 3.1113 no .
O1 H21 2.4953 no 2_655
O2 H33 2.5726 no 1_445
O4 H21 3.2828 no 1_455
O4 H33 2.8427 no 1_445
O5 H25 3.5087 no 2_656
O5 H26 3.4601 no 2_656
O6 H4 3.4385 no 2_656
O6 H5 2.6653 no 2_656
O7 H5 2.7364 no 1_565
O7 H12 2.7611 no 1_655
O8 H25 3.1366 no 1_565
O8 H26 2.6968 no 1_565
N2 H21 3.2603 no 2_655
N2 H34 2.8676 no 2_665
N3 H5 2.7536 no 1_565
N3 H6 3.4395 no 1_565
N3 H26 3.1038 no 2_656
N4 H5 3.2858 no 1_565
N4 H6 3.2891 no 1_565
N4 H11 3.2463 no 1_655
N4 H12 3.3675 no 1_655
N5 H5 2.7111 no 1_565
N5 H6 3.3275 no 1_565
N5 H26 3.3686 no 2_656
N6 H5 3.5570 no 1_565
N6 H26 3.0500 no 2_656
C1 H20 3.4734 no 2_655
C1 H21 2.9322 no 2_655
C1 H33 3.0122 no 1_445
C2 H20 3.5911 no 2_655
C2 H21 3.1059 no 2_655
C2 H32 2.9740 no 1_445
C2 H33 3.2795 no 1_445
C3 H21 3.1657 no 2_655
C3 H32 3.1183 no 1_445
C4 H32 3.2845 no 1_445
C5 H16 3.4338 no 1_545
C5 H32 3.3108 no 1_445
C6 H13 3.4808 no 1_545
C6 H15 3.4535 no 1_545
C6 H16 3.0469 no 1_545
C6 H32 3.2040 no 1_445
C7 H16 3.2264 no 1_545
C7 H32 3.0186 no 1_445
C7 H33 3.3879 no 1_445
C8 H20 3.3190 no 1_455
C8 H33 3.3863 no 1_445
C9 H20 3.2369 no 1_455
C12 H17 3.4531 no 1_455
C13 H6 3.4185 no 1_565
C13 H17 3.1958 no 1_455
C14 H6 3.2466 no 1_565
C14 H20 3.2596 no 1_455
C16 H20 3.3395 no 2_665
C17 H17 3.3909 no 2_665
C17 H34 3.4687 no .
C18 H17 3.2178 no 2_665
C19 H34 3.2920 no 2_665
C20 H16 3.3821 no 2_665
C20 H17 3.5588 no 2_665
C20 H34 3.5359 no 2_665
C21 H34 3.0266 no 2_665
C22 H25 3.5234 no 2_656
C26 H27 3.5699 no 2_756
C28 H4 3.2574 no 2_656
C29 H12 3.0214 no 1_655
C29 H25 3.0483 no 1_565
C29 H26 3.4501 no 1_565
C30 H12 3.0461 no 1_655
C30 H13 2.9966 no 1_655
C30 H25 2.8966 no 1_565
C31 H13 3.0660 no 1_655
C31 H25 3.1788 no 1_565
C31 H26 3.2567 no 1_565
C32 H13 3.2100 no 1_655
C33 H13 3.2517 no 1_655
C34 H13 3.1403 no 1_655
C34 H17 3.1039 no .
C35 H4 3.3286 no 1_565
C35 H12 3.0972 no 1_655
C35 H13 3.0036 no 1_655
C35 H16 3.5285 no .
C35 H17 3.4477 no .
C35 H25 3.3984 no 1_565
C36 H26 3.5126 no 2_656
C37 H27 3.4680 no 2_656
C38 H6 3.3602 no 1_565
C38 H27 3.1156 no 2_656
C39 H5 3.2357 no 1_565
C39 H6 3.1569 no 1_565
C39 H26 3.3628 no 2_656
C39 H27 3.5028 no 2_656
C40 H27 3.4642 no 2_656
C41 H11 3.0029 no 1_655
C41 H15 3.2551 no .
C42 H6 3.3172 no 1_565
C42 H15 3.3951 no .
C43 H6 3.3689 no 1_565
C43 H27 3.3306 no 2_656
C44 H6 3.5095 no 1_565
C44 H27 3.1720 no 2_656
C45 H5 3.2634 no 1_565
C45 H6 3.3542 no 1_565
C45 H26 3.0172 no 2_656
C45 H27 3.5322 no 2_656
C46 H5 3.2858 no 1_565
C46 H6 3.2891 no 1_565
C46 H11 3.2463 no 1_655
C46 H12 3.3675 no 1_655
C47 H5 3.5570 no 1_565
C47 H26 3.0500 no 2_656
H4 F5 3.2068 no .
H4 F6 2.8149 no 2_656
H4 F8 3.0303 no 1_545
H4 O6 3.4385 no 2_656
H4 C28 3.2574 no 2_656
H4 C35 3.3286 no 1_545
H4 H25 3.0320 no .
H5 Ru2 3.1971 no 1_545
H5 F6 2.9922 no 2_656
H5 F8 2.9749 no 1_545
H5 O6 2.6653 no 2_656
H5 O7 2.7364 no 1_545
H5 N3 2.7536 no 1_545
H5 N4 3.2858 no 1_545
H5 N5 2.7111 no 1_545
H5 N6 3.5570 no 1_545
H5 C39 3.2357 no 1_545
H5 C45 3.2634 no 1_545
H5 C46 3.2858 no 1_545
H5 C47 3.5570 no 1_545
H6 F4 2.6873 no 1_545
H6 N3 3.4395 no 1_545
H6 N4 3.2891 no 1_545
H6 N5 3.3275 no 1_545
H6 C13 3.4185 no 1_545
H6 C14 3.2466 no 1_545
H6 C38 3.3602 no 1_545
H6 C39 3.1569 no 1_545
H6 C42 3.3172 no 1_545
H6 C43 3.3689 no 1_545
H6 C44 3.5095 no 1_545
H6 C45 3.3542 no 1_545
H6 C46 3.2891 no 1_545
H6 H13 3.0333 no 1_545
H6 H15 3.0439 no 1_545
H6 H16 3.2124 no 1_545
H11 F1 2.9153 no 1_455
H11 F5 2.7962 no 1_455
H11 N4 3.2463 no 1_455
H11 C41 3.0029 no 1_455
H11 C46 3.2463 no 1_455
H12 F8 2.8981 no 1_455
H12 O7 2.7611 no 1_455
H12 N4 3.3675 no 1_455
H12 C29 3.0214 no 1_455
H12 C30 3.0461 no 1_455
H12 C35 3.0972 no 1_455
H12 C46 3.3675 no 1_455
H13 F2 3.2310 no 1_565
H13 F8 3.4749 no 1_455
H13 C6 3.4808 no 1_565
H13 C30 2.9966 no 1_455
H13 C31 3.0660 no 1_455
H13 C32 3.2100 no 1_455
H13 C33 3.2517 no 1_455
H13 C34 3.1403 no 1_455
H13 C35 3.0036 no 1_455
H13 H6 3.0333 no 1_565
H13 H17 3.2370 no 1_455
H15 F2 3.1361 no 1_565
H15 C6 3.4535 no 1_565
H15 C41 3.2551 no .
H15 C42 3.3951 no .
H15 H6 3.0439 no 1_565
H16 F2 3.5202 no 1_565
H16 F8 2.5328 no .
H16 C5 3.4338 no 1_565
H16 C6 3.0469 no 1_565
H16 C7 3.2264 no 1_565
H16 C20 3.3821 no 2_665
H16 C35 3.5285 no .
H16 H6 3.2124 no 1_565
H16 H20 3.1598 no 2_665
H16 H34 3.2912 no .
H17 F8 3.1113 no .
H17 C12 3.4531 no 1_655
H17 C13 3.1958 no 1_655
H17 C17 3.3909 no 2_665
H17 C18 3.2178 no 2_665
H17 C20 3.5588 no 2_665
H17 C34 3.1039 no .
H17 C35 3.4477 no .
H17 H13 3.2370 no 1_655
H17 H34 2.6883 no .
H20 F4 3.1198 no 1_655
H20 C1 3.4734 no 2_655
H20 C2 3.5911 no 2_655
H20 C8 3.3190 no 1_655
H20 C9 3.2369 no 1_655
H20 C14 3.2596 no 1_655
H20 C16 3.3395 no 2_665
H20 H16 3.1598 no 2_665
H21 F1 2.7989 no 2_655
H21 O1 2.4953 no 2_655
H21 O4 3.2828 no 1_655
H21 N2 3.2603 no 2_655
H21 C1 2.9322 no 2_655
H21 C2 3.1059 no 2_655
H21 C3 3.1657 no 2_655
H21 H34 3.2958 no 2_665
H25 O5 3.5087 no 2_656
H25 O8 3.1366 no 1_545
H25 C22 3.5234 no 2_656
H25 C29 3.0483 no 1_545
H25 C30 2.8966 no 1_545
H25 C31 3.1788 no 1_545
H25 C35 3.3984 no 1_545
H25 H4 3.0320 no .
H26 F7 2.7303 no 1_545
H26 O5 3.4601 no 2_656
H26 O8 2.6968 no 1_545
H26 N3 3.1038 no 2_656
H26 N5 3.3686 no 2_656
H26 N6 3.0500 no 2_656
H26 C29 3.4501 no 1_545
H26 C31 3.2567 no 1_545
H26 C36 3.5126 no 2_656
H26 C39 3.3628 no 2_656
H26 C45 3.0172 no 2_656
H26 C47 3.0500 no 2_656
H26 H27 3.4421 no 2_756
H27 F7 3.5404 no 2_766
H27 C26 3.5699 no 2_756
H27 C37 3.4680 no 2_656
H27 C38 3.1156 no 2_656
H27 C39 3.5028 no 2_656
H27 C40 3.4642 no 2_656
H27 C43 3.3306 no 2_656
H27 C44 3.1720 no 2_656
H27 C45 3.5322 no 2_656
H27 H26 3.4421 no 2_756
H27 H27 3.4956 no 2_756
H27 H32 3.4315 no 2_766
H32 F6 3.1178 no 2_766
H32 C2 2.9740 no 1_665
H32 C3 3.1183 no 1_665
H32 C4 3.2845 no 1_665
H32 C5 3.3108 no 1_665
H32 C6 3.2040 no 1_665
H32 C7 3.0186 no 1_665
H32 H27 3.4315 no 2_766
H33 F2 3.4630 no 1_665
H33 F3 3.0706 no 1_665
H33 O2 2.5726 no 1_665
H33 O4 2.8427 no 1_665
H33 C1 3.0122 no 1_665
H33 C2 3.2795 no 1_665
H33 C7 3.3879 no 1_665
H33 C8 3.3863 no 1_665
H34 F3 2.9409 no 1_665
H34 N2 2.8676 no 2_665
H34 C17 3.4687 no .
H34 C19 3.2920 no 2_665
H34 C20 3.5359 no 2_665
H34 C21 3.0266 no 2_665
H34 H16 3.2912 no .
H34 H17 2.6883 no .
H34 H21 3.2958 no 2_665
