#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002387.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_7002387
loop_
_publ_author_name
'Zhang, Wan-Zheng'
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Synthesis and characterization of molecular rectangles of
 half-sandwich p-cymene ruthenium complexes bearing oxamidato ligands
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8426
_journal_page_last               8431
_journal_paper_doi               10.1039/b909357e
_journal_year                    2009
_chemical_formula_sum            'C100 H106 F12 N8 O17 Ru4 S4'
_chemical_formula_weight         2452.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.560(5)
_cell_length_b                   41.448(13)
_cell_length_c                   15.582(5)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.094
_cell_measurement_theta_min      2.956
_cell_volume                     10695(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49321
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        99.01
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.9187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11652
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1058P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                5426
_reflns_number_total             11652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909357e.txt
_cod_data_source_block           f81023d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7002387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.42599(3) 0.102968(14) 1.05817(4) 0.04659(19) Uani 1 1 d . . .
Ru2 Ru 0.49810(4) 0.118450(15) 0.71206(4) 0.04874(19) Uani 1 1 d . . .
N1 N 0.3782(3) 0.09347(13) 0.9348(3) 0.0432(13) Uani 1 1 d . . .
N2 N 0.5371(3) 0.13278(13) 0.8343(4) 0.0449(14) Uani 1 1 d . . .
N3 N 0.3787(4) 0.15028(14) 1.0438(4) 0.0553(16) Uani 1 1 d . . .
N4 N 0.4244(4) 0.16084(14) 0.7159(4) 0.0528(15) Uani 1 1 d . . .
O1 O 0.5166(2) 0.12116(11) 0.9764(3) 0.0456(12) Uani 1 1 d . . .
O2 O 0.4094(3) 0.09886(11) 0.7920(3) 0.0499(12) Uani 1 1 d . . .
O3 O 0.7254(13) 0.0128(3) 0.8661(10) 0.341(12) Uani 1 1 d . . .
O4 O 0.6452(6) 0.0228(2) 0.9854(7) 0.171(4) Uani 1 1 d . . .
O5 O 0.6561(10) 0.0614(3) 0.8783(9) 0.298(10) Uani 1 1 d . . .
O6 O 0.5089(7) 0.1524(2) 0.3670(6) 0.188(5) Uani 1 1 d . . .
O7 O 0.4225(10) 0.1843(5) 0.4620(10) 0.340(13) Uani 1 1 d . . .
O8 O 0.3880(9) 0.1782(3) 0.3151(13) 0.293(10) Uani 1 1 d . . .
S1 S 0.6918(3) 0.03627(8) 0.9167(3) 0.1442(15) Uani 1 1 d . . .
S2 S 0.4420(2) 0.17790(9) 0.3738(3) 0.1249(12) Uani 1 1 d D . .
F1 F 0.8292(8) 0.0663(4) 0.9096(9) 0.279(8) Uani 1 1 d . . .
F2 F 0.8188(7) 0.0363(3) 1.0118(10) 0.276(7) Uani 1 1 d . . .
F3 F 0.7651(5) 0.0784(3) 1.0117(7) 0.214(5) Uani 1 1 d . . .
F4 F 0.4461(8) 0.2372(2) 0.3690(7) 0.234(5) Uani 1 1 d . . .
F5 F 0.5554(8) 0.2139(3) 0.4027(14) 0.336(11) Uani 1 1 d . . .
F6 F 0.5172(15) 0.2071(6) 0.2806(11) 0.427(18) Uani 1 1 d . . .
C1 C 0.4989(4) 0.11955(16) 0.8997(4) 0.0388(15) Uani 1 1 d . . .
C2 C 0.4246(4) 0.10207(15) 0.8732(4) 0.0347(14) Uani 1 1 d . . .
C3 C 0.3019(5) 0.07857(18) 0.9142(5) 0.0516(19) Uani 1 1 d . . .
C4 C 0.2331(4) 0.0969(2) 0.9029(5) 0.058(2) Uani 1 1 d . . .
H4 H 0.2370 0.1192 0.9066 0.070 Uiso 1 1 calc R . .
C5 C 0.1587(5) 0.0832(3) 0.8864(5) 0.087(3) Uani 1 1 d . . .
H5 H 0.1116 0.0954 0.8837 0.104 Uiso 1 1 calc R . .
C6 C 0.1585(8) 0.0492(4) 0.8738(7) 0.112(4) Uani 1 1 d . . .
H6 H 0.1105 0.0391 0.8585 0.135 Uiso 1 1 calc R . .
C7 C 0.2231(8) 0.0318(3) 0.8827(8) 0.120(5) Uani 1 1 d . . .
H7 H 0.2200 0.0096 0.8754 0.144 Uiso 1 1 calc R . .
C8 C 0.2975(6) 0.0460(2) 0.9033(6) 0.088(3) Uani 1 1 d . . .
H8 H 0.3434 0.0333 0.9093 0.106 Uiso 1 1 calc R . .
C9 C 0.6074(4) 0.15190(19) 0.8523(5) 0.0532(19) Uani 1 1 d . . .
C10 C 0.6826(5) 0.1391(2) 0.8636(6) 0.074(2) Uani 1 1 d . . .
H10 H 0.6896 0.1168 0.8630 0.089 Uiso 1 1 calc R . .
C11 C 0.7482(6) 0.1590(3) 0.8760(7) 0.103(4) Uani 1 1 d . . .
H11 H 0.7989 0.1497 0.8829 0.123 Uiso 1 1 calc R . .
C12 C 0.7417(8) 0.1910(4) 0.8783(8) 0.121(4) Uani 1 1 d . . .
H12 H 0.7868 0.2038 0.8887 0.145 Uiso 1 1 calc R . .
C13 C 0.6657(9) 0.2051(3) 0.8648(9) 0.133(5) Uani 1 1 d . . .
H13 H 0.6606 0.2275 0.8642 0.160 Uiso 1 1 calc R . .
C14 C 0.5986(6) 0.1861(2) 0.8523(7) 0.086(3) Uani 1 1 d . . .
H14 H 0.5481 0.1954 0.8441 0.103 Uiso 1 1 calc R . .
C15 C 0.3003(5) 0.15622(19) 1.0446(5) 0.061(2) Uani 1 1 d . . .
H15 H 0.2654 0.1391 1.0550 0.073 Uiso 1 1 calc R . .
C16 C 0.2677(5) 0.1858(2) 1.0313(6) 0.074(3) Uani 1 1 d . . .
H16 H 0.2119 0.1881 1.0287 0.088 Uiso 1 1 calc R . .
C17 C 0.3170(6) 0.2123(2) 1.0215(5) 0.069(2) Uani 1 1 d . . .
C18 C 0.3991(6) 0.2068(2) 1.0225(6) 0.080(3) Uani 1 1 d . . .
H18 H 0.4350 0.2238 1.0156 0.096 Uiso 1 1 calc R . .
C19 C 0.4282(5) 0.1755(2) 1.0337(6) 0.077(3) Uani 1 1 d . . .
H19 H 0.4837 0.1721 1.0341 0.092 Uiso 1 1 calc R . .
C20 C 0.2874(5) 0.2455(2) 1.0147(5) 0.077(3) Uani 1 1 d . . .
H20 H 0.3260 0.2617 1.0098 0.092 Uiso 1 1 calc R . .
C21 C 0.3486(5) 0.16078(19) 0.7423(5) 0.058(2) Uani 1 1 d . . .
H21 H 0.3249 0.1410 0.7547 0.070 Uiso 1 1 calc R . .
C22 C 0.3019(5) 0.1886(2) 0.7529(5) 0.067(2) Uani 1 1 d . . .
H22 H 0.2495 0.1872 0.7741 0.080 Uiso 1 1 calc R . .
C23 C 0.3338(5) 0.2175(2) 0.7320(5) 0.061(2) Uani 1 1 d . . .
C24 C 0.4118(6) 0.2179(2) 0.7045(7) 0.089(3) Uani 1 1 d . . .
H24 H 0.4359 0.2374 0.6901 0.107 Uiso 1 1 calc R . .
C25 C 0.4557(5) 0.1895(2) 0.6976(6) 0.077(3) Uani 1 1 d . . .
H25 H 0.5091 0.1907 0.6795 0.092 Uiso 1 1 calc R . .
C26 C 0.2884(5) 0.2489(2) 0.7374(5) 0.074(3) Uani 1 1 d . . .
H26 H 0.3182 0.2679 0.7410 0.088 Uiso 1 1 calc R . .
C27 C 0.5197(5) 0.0862(3) 1.1459(5) 0.070(3) Uani 1 1 d . . .
C28 C 0.4678(6) 0.1066(2) 1.1917(5) 0.073(2) Uani 1 1 d . . .
H28 H 0.4888 0.1235 1.2237 0.087 Uiso 1 1 calc R . .
C29 C 0.3824(6) 0.1013(2) 1.1894(5) 0.069(2) Uani 1 1 d . . .
H29 H 0.3485 0.1155 1.2181 0.083 Uiso 1 1 calc R . .
C30 C 0.3486(5) 0.0753(2) 1.1451(5) 0.061(2) Uani 1 1 d . . .
C31 C 0.4020(5) 0.0539(2) 1.1038(5) 0.068(2) Uani 1 1 d . . .
H31 H 0.3806 0.0359 1.0764 0.082 Uiso 1 1 calc R . .
C32 C 0.4853(5) 0.0584(2) 1.1020(5) 0.064(2) Uani 1 1 d . . .
H32 H 0.5185 0.0438 1.0733 0.077 Uiso 1 1 calc R . .
C33 C 0.6099(6) 0.0912(3) 1.1397(7) 0.099(4) Uani 1 1 d . . .
H33 H 0.6273 0.0851 1.0819 0.119 Uiso 1 1 calc R . .
C34 C 0.6331(7) 0.1266(3) 1.1545(9) 0.157(6) Uani 1 1 d . . .
H34A H 0.6145 0.1334 1.2101 0.236 Uiso 1 1 calc R . .
H34B H 0.6085 0.1398 1.1111 0.236 Uiso 1 1 calc R . .
H34C H 0.6907 0.1288 1.1517 0.236 Uiso 1 1 calc R . .
C35 C 0.6504(7) 0.0688(4) 1.2036(11) 0.212(9) Uani 1 1 d . . .
H35A H 0.6587 0.0801 1.2568 0.318 Uiso 1 1 calc R . .
H35B H 0.7015 0.0619 1.1811 0.318 Uiso 1 1 calc R . .
H35C H 0.6166 0.0504 1.2133 0.318 Uiso 1 1 calc R . .
C36 C 0.2586(5) 0.0687(2) 1.1466(6) 0.091(3) Uani 1 1 d . . .
H36A H 0.2300 0.0886 1.1546 0.136 Uiso 1 1 calc R . .
H36B H 0.2463 0.0543 1.1929 0.136 Uiso 1 1 calc R . .
H36C H 0.2426 0.0591 1.0932 0.136 Uiso 1 1 calc R . .
C37 C 0.5074(5) 0.0710(2) 0.6509(6) 0.066(2) Uani 1 1 d . . .
C38 C 0.4724(6) 0.0912(3) 0.5954(6) 0.089(3) Uani 1 1 d . . .
H38 H 0.4225 0.0860 0.5719 0.107 Uiso 1 1 calc R . .
C39 C 0.5098(7) 0.1203(3) 0.5720(5) 0.090(4) Uani 1 1 d . . .
H39 H 0.4858 0.1335 0.5310 0.108 Uiso 1 1 calc R . .
C40 C 0.5863(6) 0.1302(2) 0.6114(6) 0.080(3) Uani 1 1 d . . .
C41 C 0.6198(5) 0.1076(2) 0.6702(6) 0.071(2) Uani 1 1 d . . .
H41 H 0.6687 0.1123 0.6970 0.085 Uiso 1 1 calc R . .
C42 C 0.5802(5) 0.0784(2) 0.6884(5) 0.064(2) Uani 1 1 d . . .
H42 H 0.6037 0.0639 0.7264 0.077 Uiso 1 1 calc R . .
C43 C 0.4609(6) 0.0389(3) 0.6798(8) 0.095(3) Uani 1 1 d . . .
H43 H 0.4039 0.0443 0.6886 0.115 Uiso 1 1 calc R . .
C44 C 0.4914(9) 0.0219(3) 0.7597(9) 0.143(5) Uani 1 1 d . . .
H44A H 0.5453 0.0142 0.7499 0.214 Uiso 1 1 calc R . .
H44B H 0.4567 0.0040 0.7727 0.214 Uiso 1 1 calc R . .
H44C H 0.4915 0.0367 0.8070 0.214 Uiso 1 1 calc R . .
C45 C 0.4667(10) 0.0168(4) 0.6032(11) 0.203(8) Uani 1 1 d . . .
H45A H 0.5221 0.0111 0.5935 0.304 Uiso 1 1 calc R . .
H45B H 0.4458 0.0276 0.5534 0.304 Uiso 1 1 calc R . .
H45C H 0.4357 -0.0024 0.6137 0.304 Uiso 1 1 calc R . .
C46 C 0.6328(8) 0.1603(3) 0.5938(10) 0.166(7) Uani 1 1 d . . .
H46A H 0.6343 0.1734 0.6447 0.249 Uiso 1 1 calc R . .
H46B H 0.6070 0.1721 0.5484 0.249 Uiso 1 1 calc R . .
H46C H 0.6868 0.1549 0.5770 0.249 Uiso 1 1 calc R . .
C47 C 0.7795(11) 0.0551(4) 0.9658(10) 0.130(5) Uani 1 1 d . . .
C48 C 0.5005(10) 0.2146(3) 0.3688(19) 0.240(16) Uani 1 1 d D . .
O9 O 0.7500 0.2500 0.6180(16) 0.293(13) Uani 1 2 d S . .
C49 C 0.6878(17) 0.2680(12) 0.662(3) 0.47(3) Uani 1 1 d . . .
H49A H 0.6780 0.2589 0.7181 0.564 Uiso 1 1 calc R . .
H49B H 0.7042 0.2903 0.6686 0.564 Uiso 1 1 calc R . .
C50 C 0.6193(13) 0.2663(7) 0.6129(18) 0.298(16) Uani 1 1 d . . .
H50A H 0.6298 0.2535 0.5626 0.447 Uiso 1 1 calc R . .
H50B H 0.6032 0.2876 0.5960 0.447 Uiso 1 1 calc R . .
H50C H 0.5769 0.2564 0.6457 0.447 Uiso 1 1 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 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
O1 Ru1 N1 77.53(19) . . ?
O1 Ru1 N3 82.4(2) . . ?
N1 Ru1 N3 86.4(2) . . ?
O1 Ru1 C29 144.9(3) . . ?
N1 Ru1 C29 136.5(3) . . ?
N3 Ru1 C29 90.4(3) . . ?
O1 Ru1 C27 89.2(2) . . ?
N1 Ru1 C27 140.9(3) . . ?
N3 Ru1 C27 128.5(3) . . ?
C29 Ru1 C27 68.6(3) . . ?
O1 Ru1 C30 167.9(3) . . ?
N1 Ru1 C30 104.2(3) . . ?
N3 Ru1 C30 109.5(3) . . ?
C29 Ru1 C30 37.4(3) . . ?
C27 Ru1 C30 82.0(3) . . ?
O1 Ru1 C31 131.1(3) . . ?
N1 Ru1 C31 93.1(3) . . ?
N3 Ru1 C31 145.6(3) . . ?
C29 Ru1 C31 66.7(3) . . ?
C27 Ru1 C31 68.3(3) . . ?
C30 Ru1 C31 37.5(3) . . ?
O1 Ru1 C28 108.9(3) . . ?
N1 Ru1 C28 172.1(3) . . ?
N3 Ru1 C28 98.8(3) . . ?
C29 Ru1 C28 38.2(3) . . ?
C27 Ru1 C28 37.3(3) . . ?
C30 Ru1 C28 68.5(3) . . ?
C31 Ru1 C28 79.2(3) . . ?
O1 Ru1 C32 99.8(3) . . ?
N1 Ru1 C32 107.0(3) . . ?
N3 Ru1 C32 166.5(3) . . ?
C29 Ru1 C32 80.1(3) . . ?
C27 Ru1 C32 38.8(3) . . ?
C30 Ru1 C32 68.2(3) . . ?
C31 Ru1 C32 36.9(3) . . ?
C28 Ru1 C32 67.8(3) . . ?
O2 Ru2 N2 77.57(19) . . ?
O2 Ru2 N4 84.4(2) . . ?
N2 Ru2 N4 85.3(2) . . ?
O2 Ru2 C41 138.9(3) . . ?
N2 Ru2 C41 92.6(3) . . ?
N4 Ru2 C41 135.2(3) . . ?
O2 Ru2 C42 104.1(3) . . ?
N2 Ru2 C42 100.2(3) . . ?
N4 Ru2 C42 170.7(3) . . ?
C41 Ru2 C42 37.8(3) . . ?
O2 Ru2 C38 99.1(3) . . ?
N2 Ru2 C38 164.5(4) . . ?
N4 Ru2 C38 109.7(3) . . ?
C41 Ru2 C38 79.8(4) . . ?
C42 Ru2 C38 65.6(4) . . ?
O2 Ru2 C37 87.7(3) . . ?
N2 Ru2 C37 128.9(3) . . ?
N4 Ru2 C37 142.1(3) . . ?
C41 Ru2 C37 67.6(3) . . ?
C42 Ru2 C37 36.7(3) . . ?
C38 Ru2 C37 35.6(4) . . ?
O2 Ru2 C39 132.0(4) . . ?
N2 Ru2 C39 150.1(4) . . ?
N4 Ru2 C39 92.8(3) . . ?
C41 Ru2 C39 68.0(3) . . ?
C42 Ru2 C39 78.6(3) . . ?
C38 Ru2 C39 37.4(4) . . ?
C37 Ru2 C39 66.0(4) . . ?
O2 Ru2 C40 168.1(3) . . ?
N2 Ru2 C40 112.4(3) . . ?
N4 Ru2 C40 102.5(3) . . ?
C41 Ru2 C40 38.0(3) . . ?
C42 Ru2 C40 68.4(3) . . ?
C38 Ru2 C40 69.5(4) . . ?
C37 Ru2 C40 80.9(4) . . ?
C39 Ru2 C40 39.0(4) . . ?
C2 N1 C3 118.5(6) . . ?
C2 N1 Ru1 113.9(4) . . ?
C3 N1 Ru1 127.6(4) . . ?
C1 N2 C9 117.8(6) . . ?
C1 N2 Ru2 115.9(4) . . ?
C9 N2 Ru2 125.7(4) . . ?
C15 N3 C19 117.2(7) . . ?
C15 N3 Ru1 122.2(5) . . ?
C19 N3 Ru1 120.6(5) . . ?
C21 N4 C25 116.1(7) . . ?
C21 N4 Ru2 123.3(5) . . ?
C25 N4 Ru2 120.5(5) . . ?
C1 O1 Ru1 113.4(4) . . ?
C2 O2 Ru2 113.9(4) . . ?
O5 S1 O3 118.3(12) . . ?
O5 S1 O4 113.6(10) . . ?
O3 S1 O4 111.9(8) . . ?
O5 S1 C47 101.9(7) . . ?
O3 S1 C47 102.8(11) . . ?
O4 S1 C47 106.4(8) . . ?
O8 S2 O7 121.6(12) . . ?
O8 S2 O6 117.6(9) . . ?
O7 S2 O6 110.9(6) . . ?
O8 S2 C48 109.5(10) . . ?
O7 S2 C48 90.3(13) . . ?
O6 S2 C48 101.0(8) . . ?
O1 C1 N2 127.8(6) . . ?
O1 C1 C2 119.6(6) . . ?
N2 C1 C2 112.6(5) . . ?
N1 C2 O2 125.9(6) . . ?
N1 C2 C1 115.0(5) . . ?
O2 C2 C1 118.8(6) . . ?
C8 C3 C4 119.0(8) . . ?
C8 C3 N1 119.9(7) . . ?
C4 C3 N1 121.0(7) . . ?
C3 C4 C5 122.3(8) . . ?
C4 C5 C6 115.7(9) . . ?
C7 C6 C5 122.4(10) . . ?
C6 C7 C8 120.9(11) . . ?
C3 C8 C7 119.5(9) . . ?
C10 C9 C14 118.7(8) . . ?
C10 C9 N2 123.4(7) . . ?
C14 C9 N2 117.8(7) . . ?
C9 C10 C11 120.3(9) . . ?
C12 C11 C10 122.5(10) . . ?
C11 C12 C13 118.8(10) . . ?
C14 C13 C12 120.5(11) . . ?
C13 C14 C9 119.2(9) . . ?
N3 C15 C16 123.9(8) . . ?
C15 C16 C17 120.3(8) . . ?
C16 C17 C18 116.6(8) . . ?
C16 C17 C20 124.1(9) . . ?
C18 C17 C20 119.2(8) . . ?
C17 C18 C19 119.8(8) . . ?
N3 C19 C18 122.0(8) . . ?
C20 C20 C17 126.2(12) 2 . ?
N4 C21 C22 124.1(8) . . ?
C23 C22 C21 119.1(8) . . ?
C22 C23 C24 117.3(8) . . ?
C22 C23 C26 123.9(8) . . ?
C24 C23 C26 118.8(8) . . ?
C23 C24 C25 120.9(9) . . ?
N4 C25 C24 122.5(8) . . ?
C26 C26 C23 124.0(12) 2 . ?
C28 C27 C32 118.5(8) . . ?
C28 C27 C33 123.8(10) . . ?
C32 C27 C33 117.7(9) . . ?
C28 C27 Ru1 72.0(5) . . ?
C32 C27 Ru1 71.4(4) . . ?
C33 C27 Ru1 128.2(6) . . ?
C27 C28 C29 120.1(9) . . ?
C27 C28 Ru1 70.7(5) . . ?
C29 C28 Ru1 69.8(5) . . ?
C30 C29 C28 121.8(8) . . ?
C30 C29 Ru1 72.1(4) . . ?
C28 C29 Ru1 72.0(5) . . ?
C29 C30 C31 117.4(8) . . ?
C29 C30 C36 121.7(8) . . ?
C31 C30 C36 120.8(8) . . ?
C29 C30 Ru1 70.5(5) . . ?
C31 C30 Ru1 71.3(4) . . ?
C36 C30 Ru1 132.7(6) . . ?
C32 C31 C30 123.2(8) . . ?
C32 C31 Ru1 71.9(5) . . ?
C30 C31 Ru1 71.2(5) . . ?
C31 C32 C27 118.9(8) . . ?
C31 C32 Ru1 71.1(5) . . ?
C27 C32 Ru1 69.8(5) . . ?
C27 C33 C35 108.1(9) . . ?
C27 C33 C34 111.7(10) . . ?
C35 C33 C34 112.1(11) . . ?
C38 C37 C42 120.9(9) . . ?
C38 C37 C43 119.7(9) . . ?
C42 C37 C43 119.3(8) . . ?
C38 C37 Ru2 71.8(5) . . ?
C42 C37 Ru2 71.0(5) . . ?
C43 C37 Ru2 126.2(6) . . ?
C37 C38 C39 121.1(10) . . ?
C37 C38 Ru2 72.6(5) . . ?
C39 C38 Ru2 71.7(6) . . ?
C38 C39 C40 120.8(9) . . ?
C38 C39 Ru2 70.8(5) . . ?
C40 C39 Ru2 70.7(5) . . ?
C41 C40 C39 115.1(9) . . ?
C41 C40 C46 117.9(11) . . ?
C39 C40 C46 126.9(11) . . ?
C41 C40 Ru2 69.8(5) . . ?
C39 C40 Ru2 70.3(5) . . ?
C46 C40 Ru2 131.2(7) . . ?
C42 C41 C40 120.9(9) . . ?
C42 C41 Ru2 71.5(4) . . ?
C40 C41 Ru2 72.2(5) . . ?
C37 C42 C41 121.2(8) . . ?
C37 C42 Ru2 72.3(4) . . ?
C41 C42 Ru2 70.7(4) . . ?
C45 C43 C44 110.4(11) . . ?
C45 C43 C37 104.6(11) . . ?
C44 C43 C37 117.2(9) . . ?
F3 C47 F2 105.1(15) . . ?
F3 C47 F1 103.7(15) . . ?
F2 C47 F1 106.5(17) . . ?
F3 C47 S1 115.4(13) . . ?
F2 C47 S1 113.0(12) . . ?
F1 C47 S1 112.3(12) . . ?
F5 C48 F4 128(2) . . ?
F5 C48 F6 108(3) . . ?
F4 C48 F6 107(2) . . ?
F5 C48 S2 114.5(14) . . ?
F4 C48 S2 103.7(11) . . ?
F6 C48 S2 87.8(14) . . ?
C49 O9 C49 124(5) 2_655 . ?
C50 C49 O9 108(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
Ru1 O1 2.109(4) . ?
Ru1 N1 2.116(5) . ?
Ru1 N3 2.124(6) . ?
Ru1 C29 2.169(8) . ?
Ru1 C27 2.182(7) . ?
Ru1 C30 2.190(8) . ?
Ru1 C31 2.192(8) . ?
Ru1 C28 2.198(8) . ?
Ru1 C32 2.203(8) . ?
Ru2 O2 2.090(5) . ?
Ru2 N2 2.097(6) . ?
Ru2 N4 2.140(6) . ?
Ru2 C41 2.166(7) . ?
Ru2 C42 2.176(7) . ?
Ru2 C38 2.181(9) . ?
Ru2 C37 2.192(8) . ?
Ru2 C39 2.193(8) . ?
Ru2 C40 2.197(8) . ?
N1 C2 1.281(8) . ?
N1 C3 1.443(9) . ?
N2 C1 1.318(8) . ?
N2 C9 1.436(9) . ?
N3 C15 1.322(9) . ?
N3 C19 1.339(9) . ?
N4 C21 1.321(9) . ?
N4 C25 1.328(10) . ?
O1 C1 1.232(7) . ?
O2 C2 1.295(7) . ?
O3 S1 1.371(13) . ?
O4 S1 1.432(10) . ?
O5 S1 1.340(10) . ?
O6 S2 1.533(9) . ?
O7 S2 1.436(15) . ?
O8 S2 1.279(11) . ?
S1 C47 1.819(17) . ?
S2 C48 1.806(10) . ?
F1 C47 1.288(18) . ?
F2 C47 1.244(14) . ?
F3 C47 1.223(14) . ?
F4 C48 1.299(17) . ?
F5 C48 1.053(16) . ?
F6 C48 1.44(3) . ?
C1 C2 1.487(9) . ?
C3 C8 1.362(11) . ?
C3 C4 1.381(10) . ?
C4 C5 1.381(11) . ?
C5 C6 1.423(15) . ?
C6 C7 1.297(15) . ?
C7 C8 1.403(13) . ?
C9 C10 1.366(10) . ?
C9 C14 1.424(11) . ?
C10 C11 1.377(12) . ?
C11 C12 1.334(15) . ?
C12 C13 1.404(16) . ?
C13 C14 1.376(13) . ?
C15 C16 1.354(10) . ?
C16 C17 1.378(11) . ?
C17 C18 1.381(11) . ?
C17 C20 1.465(11) . ?
C18 C19 1.391(11) . ?
C20 C20 1.291(15) 2 ?
C21 C22 1.400(10) . ?
C22 C23 1.348(11) . ?
C23 C24 1.360(11) . ?
C23 C26 1.506(11) . ?
C24 C25 1.385(11) . ?
C26 C26 1.276(15) 2 ?
C27 C28 1.401(12) . ?
C27 C32 1.457(12) . ?
C27 C33 1.511(12) . ?
C28 C29 1.431(12) . ?
C29 C30 1.396(11) . ?
C30 C31 1.408(11) . ?
C30 C36 1.515(11) . ?
C31 C32 1.392(11) . ?
C33 C35 1.517(14) . ?
C33 C34 1.534(15) . ?
C37 C38 1.337(13) . ?
C37 C42 1.375(11) . ?
C37 C43 1.602(14) . ?
C38 C39 1.404(14) . ?
C39 C40 1.467(14) . ?
C40 C41 1.421(12) . ?
C40 C46 1.493(14) . ?
C41 C42 1.406(11) . ?
C43 C45 1.507(15) . ?
C43 C44 1.516(16) . ?
O9 C49 1.44(3) 2_655 ?
O9 C49 1.44(3) . ?
C49 C50 1.37(4) . ?
