#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:26:03 +0100 (vie 25 de mar de 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002353.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_7002353
loop_
_publ_author_name
'Buglyó, Péter'
'Farkas, Etelka'
_publ_section_title
;
 Novel half-sandwich Ru(II)-hydroxamate complexes: synthesis,
 characterization and equilibrium study in aqueous solution
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              8063
_journal_page_last               8070
_journal_paper_doi               10.1039/b908173a
_journal_year                    2009
_chemical_formula_moiety         'C36 H40 F6 N2 O10 Ru2 S2'
_chemical_formula_sum            'C36 H40 F6 N2 O10 Ru2 S2'
_chemical_formula_weight         1040.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2009-06-11T14:48:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.528(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4868(10)
_cell_length_b                   16.8356(10)
_cell_length_c                   21.3938(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.47
_cell_measurement_theta_min      9.37
_cell_volume                     4133.3(5)
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_collection       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8140
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 103
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.8347
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 4
Theta correction was applied.
Averaged transmission function was used.
Fourier smoothing - Window value 5
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.728
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                4215
_reflns_number_total             7480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908173a.txt
_cod_data_source_block           2
_cod_database_code               7002353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.0196(8) 0.2254(5) 0.4980(4) 0.041(2) Uani 1 d . . .
C2 C -0.0966(9) 0.2322(6) 0.5119(5) 0.056(3) Uani 1 d . . .
H2A H -0.1552 0.2098 0.4862 0.068 Uiso 1 calc . . .
C3 C -0.1216(10) 0.2727(7) 0.5640(5) 0.069(3) Uani 1 d . . .
H3 H -0.199 0.2794 0.5739 0.083 Uiso 1 calc . . .
C4 C -0.0371(15) 0.3034(8) 0.6021(6) 0.101(5) Uani 1 d . . .
H4 H -0.0572 0.3313 0.6376 0.121 Uiso 1 calc . . .
C5 C 0.0758(14) 0.2947(9) 0.5900(6) 0.119(6) Uani 1 d . . .
H5 H 0.1333 0.3137 0.6181 0.143 Uiso 1 calc . . .
C6 C 0.1064(10) 0.2573(7) 0.5352(6) 0.086(4) Uani 1 d . . .
H6 H 0.1838 0.2541 0.5244 0.103 Uiso 1 calc . . .
C7 C 0.0481(7) 0.1766(5) 0.4416(4) 0.037(2) Uani 1 d . . .
C11 C -0.2141(8) 0.2667(5) 0.3546(4) 0.042(2) Uani 1 d . . .
C12 C -0.1893(9) 0.3433(6) 0.3707(5) 0.062(3) Uani 1 d . . .
H12 H -0.1182 0.3658 0.3613 0.075 Uiso 1 calc . . .
C13 C -0.2719(12) 0.3875(7) 0.4012(6) 0.089(4) Uani 1 d . . .
H13 H -0.2565 0.4401 0.4122 0.106 Uiso 1 calc . . .
C14 C -0.3773(11) 0.3531(8) 0.4154(5) 0.077(4) Uani 1 d . . .
H14 H -0.4322 0.3827 0.4359 0.093 Uiso 1 calc . . .
C15 C -0.4009(9) 0.2766(8) 0.3994(6) 0.070(3) Uani 1 d . . .
H15 H -0.4724 0.254 0.408 0.084 Uiso 1 calc . . .
C16 C -0.3180(8) 0.2331(6) 0.3705(5) 0.063(3) Uani 1 d . . .
H16 H -0.3321 0.1799 0.3615 0.076 Uiso 1 calc . . .
C17 C -0.1200(8) 0.2219(5) 0.3251(4) 0.038(2) Uani 1 d . . .
C21 C 0.1911(9) -0.0339(5) 0.4140(5) 0.053(3) Uani 1 d . . .
C22 C 0.2211(8) -0.0274(5) 0.3513(5) 0.051(3) Uani 1 d . . .
H22 H 0.2963 -0.0111 0.3431 0.061 Uiso 1 calc . . .
C23 C 0.1456(9) -0.0439(5) 0.3014(5) 0.051(3) Uani 1 d . . .
H23 H 0.1716 -0.039 0.261 0.061 Uiso 1 calc . . .
C24 C 0.0277(10) -0.0683(5) 0.3099(5) 0.055(3) Uani 1 d . . .
C25 C -0.0047(9) -0.0736(5) 0.3721(5) 0.052(3) Uani 1 d . . .
H25 H -0.0806 -0.0887 0.3799 0.063 Uiso 1 calc . . .
C26 C 0.0726(10) -0.0572(5) 0.4230(5) 0.054(3) Uani 1 d . . .
H26 H 0.0466 -0.0615 0.4635 0.065 Uiso 1 calc . . .
C27 C 0.2754(12) -0.0190(8) 0.4659(7) 0.116(6) Uani 1 d D . .
H27 H 0.223 -0.0372 0.4978 0.128 Uiso 1 calc R . .
C28 C 0.2907(15) 0.0539(9) 0.4921(9) 0.198(11) Uani 1 d D . .
H28A H 0.3168 0.0482 0.5351 0.218 Uiso 1 calc R . .
H28B H 0.2182 0.0824 0.4898 0.218 Uiso 1 calc R . .
H28C H 0.348 0.0828 0.4699 0.218 Uiso 1 calc R . .
C29 C 0.3582(10) -0.0855(7) 0.4763(6) 0.094(4) Uani 1 d . . .
H29A H 0.4081 -0.0746 0.5125 0.104 Uiso 1 calc R . .
H29B H 0.4045 -0.0915 0.4403 0.104 Uiso 1 calc R . .
H29C H 0.3156 -0.1336 0.4829 0.104 Uiso 1 calc R . .
C30 C -0.0574(10) -0.0799(7) 0.2564(6) 0.090(4) Uani 1 d . . .
H30A H -0.0663 -0.1356 0.248 0.099 Uiso 1 calc R . .
H30B H -0.0296 -0.0537 0.2201 0.099 Uiso 1 calc R . .
H30C H -0.1312 -0.0577 0.2666 0.099 Uiso 1 calc R . .
C31 C 0.0561(8) 0.1949(5) 0.1638(4) 0.045(2) Uani 1 d . . .
C32 C 0.1342(9) 0.1312(5) 0.1788(4) 0.048(3) Uani 1 d . . .
H32 H 0.1162 0.0806 0.1639 0.057 Uiso 1 calc . . .
C33 C 0.2377(8) 0.1423(5) 0.2154(4) 0.043(2) Uani 1 d . . .
H33 H 0.2865 0.0993 0.224 0.051 Uiso 1 calc . . .
C34 C 0.2688(8) 0.2186(6) 0.2393(4) 0.043(2) Uani 1 d . . .
C35 C 0.1942(9) 0.2813(5) 0.2251(4) 0.047(3) Uani 1 d . . .
H35 H 0.2128 0.3317 0.2402 0.056 Uiso 1 calc . . .
C36 C 0.0893(8) 0.2702(6) 0.1879(4) 0.047(3) Uani 1 d . . .
H36 H 0.0414 0.3138 0.1792 0.056 Uiso 1 calc . . .
C37 C -0.0528(9) 0.1878(7) 0.1251(5) 0.065(3) Uani 1 d D . .
H37 H -0.1079 0.2282 0.1384 0.071 Uiso 1 calc R . .
C38 C -0.1084(11) 0.1077(9) 0.1298(6) 0.123(6) Uani 1 d D . .
H38A H -0.0599 0.0686 0.1112 0.135 Uiso 1 calc R . .
H38B H -0.1834 0.1084 0.1081 0.135 Uiso 1 calc R . .
H38C H -0.1175 0.0949 0.173 0.135 Uiso 1 calc R . .
C39 C -0.0262(12) 0.2029(10) 0.0555(5) 0.138(7) Uani 1 d . . .
H39A H -0.0083 0.258 0.0497 0.152 Uiso 1 calc R . .
H39B H -0.093 0.1888 0.0293 0.152 Uiso 1 calc R . .
H39C H 0.0392 0.1711 0.0445 0.152 Uiso 1 calc R . .
C40 C 0.3712(8) 0.2275(6) 0.2845(5) 0.066(3) Uani 1 d . . .
H40A H 0.4407 0.2349 0.2619 0.073 Uiso 1 calc R . .
H40B H 0.3789 0.1806 0.3099 0.073 Uiso 1 calc R . .
H40C H 0.3596 0.2728 0.3108 0.073 Uiso 1 calc R . .
C51 C 0.5839(15) 1.0196(14) 0.2462(9) 0.138(8) Uani 1 d . . .
C52 C 0.170(2) 0.4632(11) 0.4379(10) 0.136(7) Uani 1 d . . .
N1 N 0.1305(6) 0.2005(4) 0.4060(3) 0.0383(18) Uani 1 d D . .
N2 N -0.1304(6) 0.1452(4) 0.3139(4) 0.0415(19) Uani 1 d D . .
O1 O -0.0071(5) 0.1118(3) 0.4293(2) 0.0382(15) Uani 1 d . . .
O2 O 0.1583(5) 0.1527(3) 0.3557(2) 0.0354(14) Uani 1 d . . .
O3 O -0.0282(5) 0.2575(3) 0.3099(3) 0.0446(16) Uani 1 d . . .
O4 O -0.0343(5) 0.1046(3) 0.2914(3) 0.0354(14) Uani 1 d . . .
O11 O 0.7137(6) 1.0280(4) 0.3459(4) 0.076(2) Uani 1 d . . .
O12 O 0.5097(10) 1.0416(11) 0.3544(6) 0.215(7) Uani 1 d . . .
O13 O 0.5950(14) 0.9185(7) 0.3338(8) 0.258(9) Uani 1 d . . .
O21 O 0.2514(14) 0.4317(6) 0.3369(5) 0.186(6) Uani 1 d . . .
O22 O 0.3717(9) 0.4587(7) 0.4285(9) 0.221(8) Uani 1 d . . .
O23 O 0.2750(7) 0.3342(4) 0.4156(4) 0.093(3) Uani 1 d . . .
F11 F 0.5844(13) 1.0959(9) 0.2398(5) 0.217(7) Uani 1 d . . .
F12 F 0.6621(10) 0.9952(8) 0.2141(5) 0.200(5) Uani 1 d . . .
F13 F 0.4836(11) 0.9918(11) 0.2248(6) 0.264(8) Uani 1 d . . .
F21 F 0.1755(13) 0.4526(6) 0.4974(5) 0.195(6) Uani 1 d . . .
F22 F 0.1626(14) 0.5349(6) 0.4256(6) 0.261(9) Uani 1 d . . .
F23 F 0.0660(11) 0.4238(9) 0.4227(7) 0.221(6) Uani 1 d . . .
S1 S 0.6042(3) 0.9968(2) 0.32923(19) 0.0947(12) Uani 1 d . . .
S2 S 0.2743(3) 0.41372(17) 0.39675(16) 0.0695(9) Uani 1 d . . .
Ru1 Ru 0.09108(6) 0.18908(4) 0.26504(3) 0.0333(2) Uani 1 d . . .
Ru2 Ru 0.06871(6) 0.04317(4) 0.36156(3) 0.0344(2) Uani 1 d . . .
H1 H 0.161(6) 0.246(2) 0.401(4) 0.041 Uiso 1 d D . .
H2 H -0.186(5) 0.113(4) 0.319(4) 0.041 Uiso 1 d D . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
9 -2 -3
-5 6 0
3 -7 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.1(9) . . ?
C6 C1 C7 120.3(8) . . ?
C2 C1 C7 117.5(9) . . ?
C3 C2 C1 117.4(10) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C4 C3 C2 121.5(11) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 121.3(11) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.7(13) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 117.8(11) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
O1 C7 N1 120.5(7) . . ?
O1 C7 C1 120.2(7) . . ?
N1 C7 C1 119.3(8) . . ?
C12 C11 C16 120.0(9) . . ?
C12 C11 C17 116.2(9) . . ?
C16 C11 C17 123.6(9) . . ?
C11 C12 C13 119.1(10) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 119.9(11) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.6(10) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.0(11) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C11 121.3(10) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
O3 C17 N2 119.2(8) . . ?
O3 C17 C11 119.9(8) . . ?
N2 C17 C11 120.9(8) . . ?
C22 C21 C26 115.0(9) . . ?
C22 C21 C27 122.0(11) . . ?
C26 C21 C27 123.0(11) . . ?
C22 C21 Ru2 69.1(5) . . ?
C26 C21 Ru2 68.9(5) . . ?
C27 C21 Ru2 132.6(8) . . ?
C23 C22 C21 123.6(9) . . ?
C23 C22 Ru2 72.5(5) . . ?
C21 C22 Ru2 73.0(5) . . ?
C23 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
Ru2 C22 H22 128.8 . . ?
C22 C23 C24 121.7(9) . . ?
C22 C23 Ru2 70.2(5) . . ?
C24 C23 Ru2 72.9(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
Ru2 C23 H23 130.5 . . ?
C25 C24 C23 115.6(9) . . ?
C25 C24 C30 122.0(11) . . ?
C23 C24 C30 122.1(10) . . ?
C25 C24 Ru2 68.9(5) . . ?
C23 C24 Ru2 68.9(5) . . ?
C30 C24 Ru2 127.8(7) . . ?
C24 C25 C26 122.7(9) . . ?
C24 C25 Ru2 73.8(5) . . ?
C26 C25 Ru2 70.4(5) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
Ru2 C25 H25 129.9 . . ?
C25 C26 C21 121.3(9) . . ?
C25 C26 Ru2 71.5(5) . . ?
C21 C26 Ru2 72.3(5) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
Ru2 C26 H26 129.3 . . ?
C28 C27 C21 122.6(12) . . ?
C28 C27 C29 123.5(12) . . ?
C21 C27 C29 112.6(11) . . ?
C28 C27 H27 93.9 . . ?
C21 C27 H27 93.9 . . ?
C29 C27 H27 93.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 115.8(9) . . ?
C36 C31 C37 119.1(9) . . ?
C32 C31 C37 125.1(9) . . ?
C36 C31 Ru1 69.2(5) . . ?
C32 C31 Ru1 70.0(5) . . ?
C37 C31 Ru1 131.9(6) . . ?
C33 C32 C31 122.2(8) . . ?
C33 C32 Ru1 71.6(5) . . ?
C31 C32 Ru1 71.8(5) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
Ru1 C32 H32 130.5 . . ?
C32 C33 C34 120.9(9) . . ?
C32 C33 Ru1 70.5(5) . . ?
C34 C33 Ru1 71.7(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
Ru1 C33 H33 131 . . ?
C35 C34 C33 117.8(9) . . ?
C35 C34 C40 121.8(9) . . ?
C33 C34 C40 120.1(9) . . ?
C35 C34 Ru1 69.7(5) . . ?
C33 C34 Ru1 70.4(5) . . ?
C40 C34 Ru1 125.0(6) . . ?
C34 C35 C36 121.5(9) . . ?
C34 C35 Ru1 73.1(5) . . ?
C36 C35 Ru1 70.2(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
Ru1 C35 H35 130 . . ?
C31 C36 C35 121.8(8) . . ?
C31 C36 Ru1 72.7(5) . . ?
C35 C36 Ru1 71.0(5) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
Ru1 C36 H36 129.9 . . ?
C31 C37 C38 112.9(9) . . ?
C31 C37 C39 109.1(9) . . ?
C38 C37 C39 108.3(10) . . ?
C31 C37 H37 108.8 . . ?
C38 C37 H37 108.8 . . ?
C39 C37 H37 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F12 C51 F11 105(2) . . ?
F12 C51 F13 109.9(16) . . ?
F11 C51 F13 109.1(17) . . ?
F12 C51 S1 114.2(13) . . ?
F11 C51 S1 108.1(13) . . ?
F13 C51 S1 109.9(17) . . ?
F22 C52 F21 110.3(18) . . ?
F22 C52 F23 111(2) . . ?
F21 C52 F23 99.7(17) . . ?
F22 C52 S2 113.8(15) . . ?
F21 C52 S2 115.6(17) . . ?
F23 C52 S2 104.9(14) . . ?
C7 N1 O2 118.0(7) . . ?
C7 N1 H1 132(5) . . ?
O2 N1 H1 108(5) . . ?
C17 N2 O4 118.3(7) . . ?
C17 N2 H2 131(6) . . ?
O4 N2 H2 110(5) . . ?
C7 O1 Ru2 113.4(5) . . ?
N1 O2 Ru2 109.3(4) . . ?
N1 O2 Ru1 116.6(4) . . ?
Ru2 O2 Ru1 98.4(2) . . ?
C17 O3 Ru1 115.6(5) . . ?
N2 O4 Ru1 108.6(4) . . ?
N2 O4 Ru2 114.5(4) . . ?
Ru1 O4 Ru2 98.6(2) . . ?
O13 S1 O11 115.5(8) . . ?
O13 S1 O12 115.3(10) . . ?
O11 S1 O12 113.0(7) . . ?
O13 S1 C51 105.9(11) . . ?
O11 S1 C51 104.2(8) . . ?
O12 S1 C51 100.8(8) . . ?
O21 S2 O23 119.6(7) . . ?
O21 S2 O22 115.8(9) . . ?
O23 S2 O22 111.1(7) . . ?
O21 S2 C52 105.5(9) . . ?
O23 S2 C52 108.1(7) . . ?
O22 S2 C52 92.7(10) . . ?
O3 Ru1 O4 77.2(2) . . ?
O3 Ru1 C36 91.1(3) . . ?
O4 Ru1 C36 130.5(3) . . ?
O3 Ru1 O2 87.6(2) . . ?
O4 Ru1 O2 77.8(2) . . ?
C36 Ru1 O2 150.4(3) . . ?
O3 Ru1 C35 99.8(3) . . ?
O4 Ru1 C35 169.3(3) . . ?
C36 Ru1 C35 38.8(3) . . ?
O2 Ru1 C35 112.5(3) . . ?
O3 Ru1 C32 146.3(3) . . ?
O4 Ru1 C32 96.2(3) . . ?
C36 Ru1 C32 68.0(4) . . ?
O2 Ru1 C32 123.7(3) . . ?
C35 Ru1 C32 80.5(3) . . ?
O3 Ru1 C33 166.9(3) . . ?
O4 Ru1 C33 115.9(3) . . ?
C36 Ru1 C33 80.6(3) . . ?
O2 Ru1 C33 94.8(3) . . ?
C35 Ru1 C33 67.4(3) . . ?
C32 Ru1 C33 37.8(3) . . ?
O3 Ru1 C31 109.9(3) . . ?
O4 Ru1 C31 101.3(3) . . ?
C36 Ru1 C31 38.1(3) . . ?
O2 Ru1 C31 162.0(3) . . ?
C35 Ru1 C31 69.8(4) . . ?
C32 Ru1 C31 38.3(3) . . ?
C33 Ru1 C31 69.2(3) . . ?
O3 Ru1 C34 129.4(3) . . ?
O4 Ru1 C34 150.4(3) . . ?
C36 Ru1 C34 68.9(4) . . ?
O2 Ru1 C34 89.4(3) . . ?
C35 Ru1 C34 37.1(3) . . ?
C32 Ru1 C34 68.7(3) . . ?
C33 Ru1 C34 37.9(3) . . ?
C31 Ru1 C34 82.7(3) . . ?
O1 Ru2 O2 77.06(19) . . ?
O1 Ru2 C22 138.9(4) . . ?
O2 Ru2 C22 94.3(3) . . ?
O1 Ru2 O4 89.1(2) . . ?
O2 Ru2 O4 78.1(2) . . ?
C22 Ru2 O4 128.9(3) . . ?
O1 Ru2 C26 90.5(3) . . ?
O2 Ru2 C26 136.6(4) . . ?
C22 Ru2 C26 68.2(4) . . ?
O4 Ru2 C26 144.0(3) . . ?
O1 Ru2 C25 104.9(3) . . ?
O2 Ru2 C25 173.6(3) . . ?
C22 Ru2 C25 80.2(4) . . ?
O4 Ru2 C25 107.9(3) . . ?
C26 Ru2 C25 38.1(4) . . ?
O1 Ru2 C23 170.9(3) . . ?
O2 Ru2 C23 110.0(3) . . ?
C22 Ru2 C23 37.2(4) . . ?
O4 Ru2 C23 97.9(3) . . ?
C26 Ru2 C23 80.4(3) . . ?
C25 Ru2 C23 67.4(4) . . ?
O1 Ru2 C21 104.6(3) . . ?
O2 Ru2 C21 104.1(3) . . ?
C22 Ru2 C21 37.9(4) . . ?
O4 Ru2 C21 166.2(3) . . ?
C26 Ru2 C21 38.8(4) . . ?
C25 Ru2 C21 69.6(4) . . ?
C23 Ru2 C21 68.5(4) . . ?
O1 Ru2 C24 137.1(3) . . ?
O2 Ru2 C24 143.2(3) . . ?
C22 Ru2 C24 68.6(4) . . ?
O4 Ru2 C24 87.7(3) . . ?
C26 Ru2 C24 68.7(4) . . ?
C25 Ru2 C24 37.3(4) . . ?
C23 Ru2 C24 38.2(4) . . ?
C21 Ru2 C24 82.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.358(13) . ?
C1 C2 1.384(12) . ?
C1 C7 1.509(11) . ?
C2 C3 1.349(13) . ?
C2 H2A 0.93 . ?
C3 C4 1.342(17) . ?
C3 H3 0.93 . ?
C4 C5 1.342(18) . ?
C4 H4 0.93 . ?
C5 C6 1.388(14) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 O1 1.283(9) . ?
C7 N1 1.304(10) . ?
C11 C12 1.362(12) . ?
C11 C16 1.377(12) . ?
C11 C17 1.482(11) . ?
C12 C13 1.391(13) . ?
C12 H12 0.93 . ?
C13 C14 1.388(16) . ?
C13 H13 0.93 . ?
C14 C15 1.356(15) . ?
C14 H14 0.93 . ?
C15 C16 1.371(13) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 O3 1.267(9) . ?
C17 N2 1.317(10) . ?
C21 C22 1.405(13) . ?
C21 C26 1.438(13) . ?
C21 C27 1.462(15) . ?
C21 Ru2 2.187(9) . ?
C22 C23 1.374(13) . ?
C22 Ru2 2.135(9) . ?
C22 H22 0.93 . ?
C23 C24 1.435(13) . ?
C23 Ru2 2.165(9) . ?
C23 H23 0.93 . ?
C24 C25 1.399(13) . ?
C24 C30 1.485(13) . ?
C24 Ru2 2.218(9) . ?
C25 C26 1.403(13) . ?
C25 Ru2 2.155(8) . ?
C25 H25 0.93 . ?
C26 Ru2 2.141(9) . ?
C26 H26 0.93 . ?
C27 C28 1.357(13) . ?
C27 C29 1.480(14) . ?
C27 H27 0.98 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 C36 1.415(12) . ?
C31 C32 1.426(12) . ?
C31 C37 1.475(13) . ?
C31 Ru1 2.187(9) . ?
C32 C33 1.406(12) . ?
C32 Ru1 2.163(8) . ?
C32 H32 0.93 . ?
C33 C34 1.422(12) . ?
C33 Ru1 2.178(8) . ?
C33 H33 0.93 . ?
C34 C35 1.384(12) . ?
C34 C40 1.497(12) . ?
C34 Ru1 2.195(8) . ?
C35 C36 1.426(13) . ?
C35 Ru1 2.151(8) . ?
C35 H35 0.93 . ?
C36 Ru1 2.142(8) . ?
C36 H36 0.93 . ?
C37 C38 1.497(12) . ?
C37 C39 1.553(14) . ?
C37 H37 0.98 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C51 F12 1.226(16) . ?
C51 F11 1.29(2) . ?
C51 F13 1.307(19) . ?
C51 S1 1.82(2) . ?
C52 F22 1.237(17) . ?
C52 F21 1.28(2) . ?
C52 F23 1.39(2) . ?
C52 S2 1.73(2) . ?
N1 O2 1.391(8) . ?
N1 H1 0.85(2) . ?
N2 O4 1.402(8) . ?
N2 H2 0.85(2) . ?
O1 Ru2 2.076(5) . ?
O2 Ru2 2.117(5) . ?
O2 Ru1 2.146(5) . ?
O3 Ru1 2.060(5) . ?
O4 Ru1 2.118(5) . ?
O4 Ru2 2.137(5) . ?
O11 S1 1.394(7) . ?
O12 S1 1.445(13) . ?
O13 S1 1.325(11) . ?
O21 S2 1.330(10) . ?
O22 S2 1.490(11) . ?
O23 S2 1.398(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O23 . 0.85(2) 2.00(4) 2.800(10) 157(8)
N2 H2 O11 1_445 0.85(2) 1.94(3) 2.771(9) 166(8)
