#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314987.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_4314987
loop_
_publ_author_name
'Guo-Liang Wang'
'Yue-Jian Lin'
'Heinz Berke'
'Guo-Xin Jin'
_publ_section_title
;
 Two-Step Assembly of Multinuclear Metallacycles with Half-Sandwich Ir,
 Rh, and Ru Fragments for Counteranion Encapsulation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2193
_journal_page_last               2201
_journal_paper_doi               10.1021/ic902011v
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C80 H88 F12 N4 O20 Ru4 S4'
_chemical_formula_weight         2186.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.438(8)
_cell_angle_beta                 106.249(8)
_cell_angle_gamma                94.686(7)
_cell_formula_units_Z            1
_cell_length_a                   10.812(6)
_cell_length_b                   14.418(8)
_cell_length_c                   15.527(9)
_cell_measurement_reflns_used    734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.012
_cell_measurement_theta_min      2.526
_cell_volume                     2315(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.1264
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10455
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        4.77
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8819
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                4287
_reflns_number_total             8819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902011v_si_001_4.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.00276(6) 0.85589(4) 0.22946(4) 0.0515(2) Uani 1 1 d . . .
Ru2 Ru 0.44670(6) 0.64114(4) 0.71948(4) 0.0505(2) Uani 1 1 d . . .
S1 S 0.7047(2) 0.83506(17) 0.48622(18) 0.0843(7) Uani 1 1 d D . .
S2 S 0.0312(3) 0.7269(2) 0.9055(2) 0.1203(10) Uani 1 1 d D . .
N1 N 0.2799(5) 0.6945(3) 0.6367(3) 0.0435(13) Uani 1 1 d . . .
N2 N 0.0550(5) 0.2871(4) 0.7954(4) 0.0508(14) Uani 1 1 d . . .
O1 O 0.1784(5) 0.8207(4) 0.2196(3) 0.0650(14) Uani 1 1 d . . .
O2 O 0.0527(4) 0.8168(3) 0.3601(3) 0.0534(12) Uani 1 1 d . . .
O3 O 0.4299(5) 0.5512(3) 0.6135(3) 0.0655(14) Uani 1 1 d . . .
O4 O 0.3162(4) 0.5516(3) 0.7592(3) 0.0528(12) Uani 1 1 d . . .
O5 O 0.7346(6) 0.8028(4) 0.4072(4) 0.0965(19) Uani 1 1 d . . .
O6 O 0.5725(6) 0.8093(5) 0.4876(5) 0.128(3) Uani 1 1 d . . .
O7 O 0.7954(6) 0.8236(5) 0.5691(5) 0.121(2) Uani 1 1 d . . .
O8 O 0.0512(11) 0.6411(5) 0.9559(6) 0.181(4) Uani 1 1 d . . .
O9 O 0.0036(8) 0.7195(7) 0.8129(4) 0.177(4) Uani 1 1 d . . .
O10 O -0.0413(8) 0.7890(6) 0.9383(5) 0.146(3) Uani 1 1 d . . .
F1 F 0.8244(12) 0.9889(5) 0.4764(7) 0.236(5) Uani 1 1 d . . .
F2 F 0.6215(14) 0.9731(6) 0.4004(6) 0.281(7) Uani 1 1 d . . .
F3 F 0.6779(11) 0.9996(5) 0.5404(6) 0.226(5) Uani 1 1 d . . .
F4 F 0.2024(10) 0.8566(6) 0.9024(7) 0.233(4) Uani 1 1 d . . .
F5 F 0.2259(8) 0.7982(8) 1.0255(5) 0.222(4) Uani 1 1 d . . .
F6 F 0.2687(7) 0.7257(6) 0.9190(5) 0.169(3) Uani 1 1 d . . .
C1 C 0.3946(8) 0.7849(8) 0.2603(5) 0.110(4) Uani 1 1 d . . .
H1A H 0.3782 0.7588 0.2007 0.165 Uiso 1 1 calc R . .
H1B H 0.4461 0.7452 0.3026 0.165 Uiso 1 1 calc R . .
H1C H 0.4401 0.8455 0.2642 0.165 Uiso 1 1 calc R . .
C2 C 0.2674(7) 0.7931(5) 0.2816(5) 0.061(2) Uani 1 1 d . . .
C3 C 0.2627(7) 0.7716(6) 0.3678(5) 0.072(2) Uani 1 1 d . . .
H3 H 0.3348 0.7477 0.4058 0.086 Uiso 1 1 calc R . .
C4 C 0.1579(7) 0.7833(4) 0.4018(4) 0.0496(18) Uani 1 1 d . . .
C5 C 0.2697(6) 0.7157(4) 0.5515(4) 0.0454(17) Uani 1 1 d . . .
H5 H 0.3347 0.6997 0.5271 0.054 Uiso 1 1 calc R . .
C6 C 0.1689(6) 0.7597(4) 0.4971(4) 0.0452(16) Uani 1 1 d . . .
C7 C 0.0675(7) 0.7797(5) 0.5326(5) 0.062(2) Uani 1 1 d . . .
H7 H -0.0040 0.8077 0.4986 0.074 Uiso 1 1 calc R . .
C8 C 0.0792(8) 0.7557(5) 0.6212(5) 0.067(2) Uani 1 1 d . . .
H8 H 0.0149 0.7696 0.6473 0.080 Uiso 1 1 calc R . .
C9 C 0.1801(7) 0.7133(5) 0.6697(5) 0.0555(19) Uani 1 1 d . . .
H9 H 0.1823 0.6962 0.7277 0.067 Uiso 1 1 calc R . .
C10 C 0.3673(16) 0.4242(7) 0.5111(8) 0.219(9) Uani 1 1 d . . .
H10A H 0.4170 0.4627 0.4804 0.328 Uiso 1 1 calc R . .
H10B H 0.2809 0.4109 0.4727 0.328 Uiso 1 1 calc R . .
H10C H 0.4067 0.3670 0.5263 0.328 Uiso 1 1 calc R . .
C11 C 0.3628(11) 0.4759(6) 0.5978(6) 0.105(4) Uani 1 1 d . . .
C12 C 0.2836(11) 0.4368(6) 0.6470(7) 0.122(4) Uani 1 1 d . . .
H12 H 0.2381 0.3798 0.6259 0.147 Uiso 1 1 calc R . .
C13 C 0.2660(7) 0.4743(5) 0.7241(5) 0.060(2) Uani 1 1 d . . .
C14 C 0.1312(7) 0.3326(5) 0.7514(4) 0.0518(18) Uani 1 1 d . . .
H14 H 0.1540 0.3011 0.7064 0.062 Uiso 1 1 calc R . .
C15 C 0.1767(8) 0.4251(5) 0.7713(5) 0.060(2) Uani 1 1 d . . .
C16 C 0.1452(9) 0.4706(5) 0.8386(5) 0.082(3) Uani 1 1 d . . .
H16 H 0.1780 0.5319 0.8545 0.098 Uiso 1 1 calc R . .
C17 C 0.0654(9) 0.4258(5) 0.8825(5) 0.082(3) Uani 1 1 d . . .
H17 H 0.0389 0.4572 0.9259 0.099 Uiso 1 1 calc R . .
C18 C 0.0251(7) 0.3333(5) 0.8609(5) 0.065(2) Uani 1 1 d . . .
H18 H -0.0248 0.3016 0.8932 0.078 Uiso 1 1 calc R . .
C19 C -0.1950(7) 0.8997(5) 0.1694(5) 0.0571(19) Uani 1 1 d . . .
C20 C -0.1358(8) 0.9481(5) 0.2507(5) 0.067(2) Uani 1 1 d . . .
H20 H -0.1770 0.9464 0.2959 0.080 Uiso 1 1 calc R . .
C21 C -0.0132(9) 1.0000(5) 0.2656(6) 0.078(2) Uani 1 1 d . . .
H21 H 0.0227 1.0328 0.3199 0.094 Uiso 1 1 calc R . .
C22 C 0.0529(9) 1.0029(6) 0.2023(7) 0.086(3) Uani 1 1 d . . .
C23 C -0.0025(8) 0.9499(6) 0.1202(6) 0.078(3) Uani 1 1 d . . .
H23 H 0.0424 0.9480 0.0772 0.094 Uiso 1 1 calc R . .
C24 C -0.1245(8) 0.9010(5) 0.1047(5) 0.068(2) Uani 1 1 d . . .
H24 H -0.1604 0.8683 0.0503 0.081 Uiso 1 1 calc R . .
C25 C -0.3305(8) 0.8548(6) 0.1518(6) 0.077(2) Uani 1 1 d . . .
H25 H -0.3406 0.8314 0.2088 0.093 Uiso 1 1 calc R . .
C26 C -0.3639(10) 0.7752(8) 0.0852(7) 0.125(4) Uani 1 1 d . . .
H26A H -0.3791 0.7986 0.0257 0.188 Uiso 1 1 calc R . .
H26B H -0.4404 0.7397 0.0903 0.188 Uiso 1 1 calc R . .
H26C H -0.2936 0.7362 0.0966 0.188 Uiso 1 1 calc R . .
C27 C -0.4206(9) 0.9319(7) 0.1235(7) 0.127(4) Uani 1 1 d . . .
H27A H -0.4080 0.9592 0.0700 0.191 Uiso 1 1 calc R . .
H27B H -0.4019 0.9788 0.1706 0.191 Uiso 1 1 calc R . .
H27C H -0.5087 0.9063 0.1119 0.191 Uiso 1 1 calc R . .
C28 C 0.1856(9) 1.0512(7) 0.2169(8) 0.145(5) Uani 1 1 d . . .
H28A H 0.2097 1.0864 0.2727 0.217 Uiso 1 1 calc R . .
H28B H 0.1857 1.0924 0.1686 0.217 Uiso 1 1 calc R . .
H28C H 0.2464 1.0058 0.2187 0.217 Uiso 1 1 calc R . .
C29 C 0.6223(10) 0.6175(6) 0.8211(7) 0.091(3) Uani 1 1 d . . .
C30 C 0.6530(8) 0.6514(7) 0.7431(7) 0.092(3) Uani 1 1 d . . .
H30 H 0.7017 0.6175 0.7155 0.110 Uiso 1 1 calc R . .
C31 C 0.6110(7) 0.7335(6) 0.7087(6) 0.074(2) Uani 1 1 d . . .
H31 H 0.6351 0.7563 0.6594 0.089 Uiso 1 1 calc R . .
C32 C 0.5326(8) 0.7846(5) 0.7457(7) 0.075(2) Uani 1 1 d . . .
C33 C 0.5025(8) 0.7514(7) 0.8218(6) 0.082(3) Uani 1 1 d . . .
H33 H 0.4527 0.7845 0.8492 0.098 Uiso 1 1 calc R . .
C34 C 0.5486(9) 0.6670(8) 0.8569(6) 0.088(3) Uani 1 1 d . . .
H34 H 0.5268 0.6447 0.9072 0.105 Uiso 1 1 calc R . .
C35 C 0.6806(17) 0.5266(10) 0.8670(13) 0.188(7) Uani 1 1 d . . .
H35 H 0.7583 0.5483 0.9150 0.226 Uiso 1 1 calc R . .
C36 C 0.721(3) 0.4631(15) 0.812(2) 0.38(2) Uani 1 1 d . . .
H36A H 0.7542 0.4113 0.8474 0.569 Uiso 1 1 calc R . .
H36B H 0.7872 0.4937 0.7901 0.569 Uiso 1 1 calc R . .
H36C H 0.6485 0.4411 0.7631 0.569 Uiso 1 1 calc R . .
C37 C 0.595(2) 0.4717(15) 0.9111(17) 0.361(18) Uani 1 1 d . . .
H37A H 0.6365 0.4180 0.9371 0.541 Uiso 1 1 calc R . .
H37B H 0.5149 0.4521 0.8674 0.541 Uiso 1 1 calc R . .
H37C H 0.5789 0.5094 0.9573 0.541 Uiso 1 1 calc R . .
C38 C 0.4786(9) 0.8678(6) 0.7020(7) 0.122(4) Uani 1 1 d . . .
H38A H 0.4007 0.8778 0.7176 0.182 Uiso 1 1 calc R . .
H38B H 0.4594 0.8593 0.6381 0.182 Uiso 1 1 calc R . .
H38C H 0.5403 0.9208 0.7218 0.182 Uiso 1 1 calc R . .
C39 C 0.7071(17) 0.9558(9) 0.4755(12) 0.154(5) Uiso 1 1 d D . .
C40 C 0.1865(9) 0.7691(7) 0.9432(7) 0.083(3) Uiso 1 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 0.0000 0.0000 '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 0.0060 '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_
_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
O2 Ru1 O1 89.12(18) . . ?
O2 Ru1 N2 82.68(19) . 2_566 ?
O1 Ru1 N2 84.9(2) . 2_566 ?
O2 Ru1 C23 155.5(3) . . ?
O1 Ru1 C23 88.1(3) . . ?
N2 Ru1 C23 121.2(3) 2_566 . ?
O2 Ru1 C20 93.1(2) . . ?
O1 Ru1 C20 156.2(3) . . ?
N2 Ru1 C20 118.9(3) 2_566 . ?
C23 Ru1 C20 80.1(3) . . ?
O2 Ru1 C24 156.3(2) . . ?
O1 Ru1 C24 114.3(2) . . ?
N2 Ru1 C24 95.6(3) 2_566 . ?
C23 Ru1 C24 37.6(3) . . ?
C20 Ru1 C24 67.0(3) . . ?
O2 Ru1 C21 93.1(3) . . ?
O1 Ru1 C21 118.0(3) . . ?
N2 Ru1 C21 156.8(3) 2_566 . ?
C23 Ru1 C21 67.0(3) . . ?
C20 Ru1 C21 38.3(3) . . ?
C24 Ru1 C21 79.2(3) . . ?
O2 Ru1 C22 117.7(3) . . ?
O1 Ru1 C22 90.5(3) . . ?
N2 Ru1 C22 159.1(3) 2_566 . ?
C23 Ru1 C22 38.1(3) . . ?
C20 Ru1 C22 67.6(3) . . ?
C24 Ru1 C22 67.8(3) . . ?
C21 Ru1 C22 36.2(3) . . ?
O2 Ru1 C19 118.8(2) . . ?
O1 Ru1 C19 151.8(2) . . ?
N2 Ru1 C19 94.2(2) 2_566 . ?
C23 Ru1 C19 68.3(3) . . ?
C20 Ru1 C19 37.0(3) . . ?
C24 Ru1 C19 37.6(2) . . ?
C21 Ru1 C19 67.8(3) . . ?
C22 Ru1 C19 80.4(3) . . ?
O3 Ru2 O4 88.38(18) . . ?
O3 Ru2 N1 85.1(2) . . ?
O4 Ru2 N1 84.10(19) . . ?
O3 Ru2 C34 142.2(4) . . ?
O4 Ru2 C34 88.6(3) . . ?
N1 Ru2 C34 132.0(4) . . ?
O3 Ru2 C30 88.8(3) . . ?
O4 Ru2 C30 134.4(3) . . ?
N1 Ru2 C30 140.8(3) . . ?
C34 Ru2 C30 67.3(3) . . ?
O3 Ru2 C29 107.7(4) . . ?
O4 Ru2 C29 100.3(3) . . ?
N1 Ru2 C29 166.5(3) . . ?
C34 Ru2 C29 36.4(3) . . ?
C30 Ru2 C29 38.6(3) . . ?
O3 Ru2 C33 166.5(3) . . ?
O4 Ru2 C33 104.9(3) . . ?
N1 Ru2 C33 98.6(3) . . ?
C34 Ru2 C33 38.3(3) . . ?
C30 Ru2 C33 80.0(3) . . ?
C29 Ru2 C33 67.9(4) . . ?
O3 Ru2 C31 99.6(3) . . ?
O4 Ru2 C31 167.0(3) . . ?
N1 Ru2 C31 106.6(3) . . ?
C34 Ru2 C31 78.9(3) . . ?
C30 Ru2 C31 36.7(3) . . ?
C29 Ru2 C31 67.6(3) . . ?
C33 Ru2 C31 66.9(3) . . ?
O3 Ru2 C32 130.7(3) . . ?
O4 Ru2 C32 139.1(3) . . ?
N1 Ru2 C32 87.5(3) . . ?
C34 Ru2 C32 68.0(4) . . ?
C30 Ru2 C32 67.7(3) . . ?
C29 Ru2 C32 80.8(3) . . ?
C33 Ru2 C32 37.3(3) . . ?
C31 Ru2 C32 37.4(3) . . ?
O7 S1 O5 117.1(4) . . ?
O7 S1 O6 112.8(4) . . ?
O5 S1 O6 114.2(4) . . ?
O7 S1 C39 104.1(7) . . ?
O5 S1 C39 103.9(6) . . ?
O6 S1 C39 102.5(7) . . ?
O9 S2 O10 115.4(6) . . ?
O9 S2 O8 117.8(6) . . ?
O10 S2 O8 113.6(4) . . ?
O9 S2 C40 106.2(5) . . ?
O10 S2 C40 106.5(6) . . ?
O8 S2 C40 94.0(6) . . ?
C5 N1 C9 117.1(6) . . ?
C5 N1 Ru2 121.9(4) . . ?
C9 N1 Ru2 120.9(4) . . ?
C18 N2 C14 118.2(6) . . ?
C18 N2 Ru1 120.3(4) . 2_566 ?
C14 N2 Ru1 121.2(4) . 2_566 ?
C2 O1 Ru1 126.3(4) . . ?
C4 O2 Ru1 126.3(4) . . ?
C11 O3 Ru2 125.9(5) . . ?
C13 O4 Ru2 127.4(4) . . ?
O1 C2 C3 127.0(7) . . ?
O1 C2 C1 115.8(6) . . ?
C3 C2 C1 117.2(7) . . ?
C2 C3 C4 125.1(7) . . ?
O2 C4 C3 126.0(6) . . ?
O2 C4 C6 115.1(6) . . ?
C3 C4 C6 118.9(7) . . ?
N1 C5 C6 124.4(6) . . ?
C5 C6 C7 117.7(6) . . ?
C5 C6 C4 124.2(6) . . ?
C7 C6 C4 118.1(6) . . ?
C8 C7 C6 116.9(6) . . ?
C9 C8 C7 121.8(6) . . ?
C8 C9 N1 122.0(6) . . ?
O3 C11 C12 127.2(8) . . ?
O3 C11 C10 114.0(7) . . ?
C12 C11 C10 118.8(8) . . ?
C13 C12 C11 126.2(8) . . ?
O4 C13 C12 124.7(6) . . ?
O4 C13 C15 114.0(6) . . ?
C12 C13 C15 121.2(7) . . ?
N2 C14 C15 121.7(6) . . ?
C16 C15 C14 118.9(6) . . ?
C16 C15 C13 119.6(6) . . ?
C14 C15 C13 121.3(6) . . ?
C15 C16 C17 119.9(7) . . ?
C16 C17 C18 118.5(7) . . ?
N2 C18 C17 122.6(6) . . ?
C20 C19 C24 116.9(7) . . ?
C20 C19 C25 119.8(7) . . ?
C24 C19 C25 123.2(7) . . ?
C20 C19 Ru1 69.4(4) . . ?
C24 C19 Ru1 69.4(4) . . ?
C25 C19 Ru1 135.6(5) . . ?
C19 C20 C21 121.1(7) . . ?
C19 C20 Ru1 73.6(4) . . ?
C21 C20 Ru1 71.2(5) . . ?
C22 C21 C20 121.8(8) . . ?
C22 C21 Ru1 73.4(5) . . ?
C20 C21 Ru1 70.5(4) . . ?
C21 C22 C23 118.2(8) . . ?
C21 C22 C28 123.8(10) . . ?
C23 C22 C28 117.7(10) . . ?
C21 C22 Ru1 70.5(5) . . ?
C23 C22 Ru1 69.2(4) . . ?
C28 C22 Ru1 127.3(7) . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 Ru1 71.5(4) . . ?
C22 C23 Ru1 72.7(4) . . ?
C23 C24 C19 122.0(8) . . ?
C23 C24 Ru1 70.9(4) . . ?
C19 C24 Ru1 73.0(4) . . ?
C26 C25 C19 114.8(7) . . ?
C26 C25 C27 111.9(8) . . ?
C19 C25 C27 106.6(7) . . ?
C34 C29 C30 118.0(8) . . ?
C34 C29 C35 121.2(13) . . ?
C30 C29 C35 120.7(13) . . ?
C34 C29 Ru2 70.5(6) . . ?
C30 C29 Ru2 70.5(5) . . ?
C35 C29 Ru2 133.3(8) . . ?
C31 C30 C29 120.0(8) . . ?
C31 C30 Ru2 72.8(5) . . ?
C29 C30 Ru2 71.0(5) . . ?
C30 C31 C32 121.8(8) . . ?
C30 C31 Ru2 70.5(5) . . ?
C32 C31 Ru2 71.5(4) . . ?
C33 C32 C31 118.1(8) . . ?
C33 C32 C38 121.3(9) . . ?
C31 C32 C38 120.5(9) . . ?
C33 C32 Ru2 70.6(5) . . ?
C31 C32 Ru2 71.1(4) . . ?
C38 C32 Ru2 126.9(6) . . ?
C32 C33 C34 119.0(8) . . ?
C32 C33 Ru2 72.1(5) . . ?
C34 C33 Ru2 69.3(5) . . ?
C29 C34 C33 123.0(8) . . ?
C29 C34 Ru2 73.1(6) . . ?
C33 C34 Ru2 72.4(5) . . ?
C36 C35 C37 106.6(17) . . ?
C36 C35 C29 117.1(19) . . ?
C37 C35 C29 114.1(16) . . ?
F3 C39 F2 107.2(13) . . ?
F3 C39 F1 106.8(14) . . ?
F2 C39 F1 111.8(14) . . ?
F3 C39 S1 114.0(11) . . ?
F2 C39 S1 108.3(11) . . ?
F1 C39 S1 108.8(11) . . ?
F6 C40 F5 113.1(10) . . ?
F6 C40 F4 99.7(9) . . ?
F5 C40 F4 97.9(9) . . ?
F6 C40 S2 117.2(8) . . ?
F5 C40 S2 116.6(8) . . ?
F4 C40 S2 108.7(8) . . ?
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
Ru1 O2 2.043(4) . ?
Ru1 O1 2.051(5) . ?
Ru1 N2 2.106(6) 2_566 ?
Ru1 C23 2.171(7) . ?
Ru1 C20 2.172(8) . ?
Ru1 C24 2.178(7) . ?
Ru1 C21 2.182(8) . ?
Ru1 C22 2.218(8) . ?
Ru1 C19 2.226(7) . ?
Ru2 O3 2.046(5) . ?
Ru2 O4 2.058(4) . ?
Ru2 N1 2.107(5) . ?
Ru2 C34 2.123(9) . ?
Ru2 C30 2.149(9) . ?
Ru2 C29 2.156(9) . ?
Ru2 C33 2.164(8) . ?
Ru2 C31 2.177(7) . ?
Ru2 C32 2.183(8) . ?
S1 O7 1.403(7) . ?
S1 O5 1.436(6) . ?
S1 O6 1.453(6) . ?
S1 C39 1.749(13) . ?
S2 O9 1.384(6) . ?
S2 O10 1.416(6) . ?
S2 O8 1.468(7) . ?
S2 C40 1.676(9) . ?
N1 C5 1.337(7) . ?
N1 C9 1.362(8) . ?
N2 C18 1.338(8) . ?
N2 C14 1.345(7) . ?
N2 Ru1 2.106(6) 2_566 ?
O1 C2 1.250(8) . ?
O2 C4 1.276(8) . ?
O3 C11 1.238(9) . ?
O4 C13 1.249(8) . ?
F1 C39 1.315(16) . ?
F2 C39 1.310(17) . ?
F3 C39 1.310(15) . ?
F4 C40 1.435(11) . ?
F5 C40 1.284(10) . ?
F6 C40 1.264(10) . ?
C1 C2 1.515(10) . ?
C2 C3 1.389(9) . ?
C3 C4 1.398(9) . ?
C4 C6 1.495(8) . ?
C5 C6 1.382(8) . ?
C6 C7 1.406(8) . ?
C7 C8 1.394(9) . ?
C8 C9 1.337(9) . ?
C10 C11 1.549(11) . ?
C11 C12 1.388(10) . ?
C12 C13 1.377(10) . ?
C13 C15 1.505(9) . ?
C14 C15 1.385(9) . ?
C15 C16 1.365(9) . ?
C16 C17 1.368(9) . ?
C17 C18 1.378(10) . ?
C19 C20 1.397(10) . ?
C19 C24 1.421(9) . ?
C19 C25 1.502(10) . ?
C20 C21 1.427(11) . ?
C21 C22 1.367(11) . ?
C22 C23 1.432(12) . ?
C22 C28 1.499(11) . ?
C23 C24 1.402(10) . ?
C25 C26 1.491(12) . ?
C25 C27 1.525(11) . ?
C29 C34 1.337(12) . ?
C29 C30 1.423(12) . ?
C29 C35 1.589(15) . ?
C30 C31 1.361(11) . ?
C31 C32 1.399(11) . ?
C32 C33 1.389(11) . ?
C32 C38 1.464(11) . ?
C33 C34 1.408(12) . ?
C35 C36 1.42(3) . ?
C35 C37 1.48(2) . ?
