#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:02:00 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179167 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312853.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_4312853
loop_
_publ_author_name
'Richard Y. C. Shin'
'Martin A. Bennett'
'Lai Yoong Goh'
'Wei Chen'
'David C. R. Hockless'
'Weng Kee Leong'
'Kazushi Mashima'
'Anthony C. Willis'
_publ_section_title
;
 Arene-Ruthenium Complexes of an Acyclic Thiolate-Thioether and Tridentate
 Thioether Derivatives Resulting from Ring-Closure Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              96
_journal_page_last               106
_journal_paper_doi               10.1021/ic0203419
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'[{(CCH~3~)~6~Ru}~2~{S~3~(CH~2~)~4~}CH~3~CN](PF~6~)~2~(CH~3~CN)'
_chemical_formula_sum            'C32 H50 F12 N2 P2 Ru2 S3'
_chemical_formula_weight         1051.00
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.995(4)
_cell_length_b                   11.995(4)
_cell_length_c                   48.844(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      31.0
_cell_volume                     6086(3)
_computing_cell_refinement       'MSC/AFC software program'
_computing_data_collection       'MSC/AFC software program'
_computing_data_reduction        teXsan
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3548
_diffrn_reflns_theta_full        60.07
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         4.26
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.961
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9128
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3180
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0613P)²+5.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                2812
_reflns_number_total             3067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203419_3.cif
_cod_data_source_block           lyg4=compound(9)(PF6)2.MeCN
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+5.3000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+5.3000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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_assembly
_atom_site_disorder_group
Ru1 Ru -0.49424(6) -0.06249(6) -0.068887(19) 0.02549(18) Uani 1 d . . .
Ru2 Ru -0.70467(6) 0.00262(6) -0.1130 0.02508(18) Uani 1 d . . .
S1 S -0.6499(2) -0.1168(2) -0.03597(5) 0.0337(5) Uani 1 d . . .
S2 S -0.5329(2) 0.1059(2) -0.08072(5) 0.0287(5) Uani 1 d . . .
S3 S -0.6655(2) -0.1691(2) -0.10043(5) 0.0292(5) Uani 1 d . . .
P1 P -0.8274(4) 0.3110(4) -0.03409(9) 0.0706(10) Uani 1 d D . .
P2 P -1.1777(3) 0.5678(3) -0.09215(8) 0.0586(9) Uani 1 d D . .
F1 F -0.8130(11) 0.1961(10) -0.0254(3) 0.138(5) Uani 1 d D . .
F2 F -0.9087(15) 0.2386(12) -0.0584(2) 0.219(10) Uani 1 d D . .
F3 F -0.9454(13) 0.2603(16) -0.0160(3) 0.205(9) Uani 1 d D . .
F4 F -0.8396(15) 0.4284(12) -0.0415(3) 0.181(8) Uani 1 d D . .
F5 F -0.7463(17) 0.3860(13) -0.0096(3) 0.272(14) Uani 1 d D . .
F6 F -0.7058(14) 0.3632(15) -0.0509(4) 0.250(13) Uani 1 d D . .
F7 F -1.2447(13) 0.4993(13) -0.1187(2) 0.245(13) Uani 1 d D . .
F8 F -1.1289(12) 0.4736(11) -0.0873(3) 0.191(8) Uani 1 d D . .
F9 F -1.2993(8) 0.4849(13) -0.0753(2) 0.169(7) Uani 1 d D . .
F10 F -1.2176(12) 0.6684(12) -0.0979(3) 0.196(9) Uani 1 d D . .
F11 F -1.1046(10) 0.6419(10) -0.06619(19) 0.134(5) Uani 1 d D . .
F12 F -1.0520(7) 0.6549(9) -0.1088(2) 0.103(3) Uani 1 d D . .
N1 N -0.8489(8) -0.0381(8) -0.08554(17) 0.0330(18) Uani 1 d . . .
N2 N -0.4438(16) 0.2433(17) 0.0163(3) 0.100(5) Uani 1 d . . .
C1 C -0.5859(10) 0.1377(10) -0.0484(2) 0.038(2) Uani 1 d . . .
H1A H -0.5101 0.1919 -0.0375 0.046 Uiso 1 calc R . .
H1B H -0.6286 0.1866 -0.0521 0.046 Uiso 1 calc R . .
C2 C -0.6751(11) 0.0225(11) -0.0313(2) 0.041(3) Uani 1 d . . .
H2A H -0.7633 -0.0035 -0.0361 0.049 Uiso 1 calc R . .
H2B H -0.6629 0.0471 -0.0122 0.049 Uiso 1 calc R . .
C3 C -0.8028(9) -0.2405(11) -0.0507(2) 0.041(3) Uani 1 d . . .
H3A H -0.8443 -0.3114 -0.0379 0.049 Uiso 1 calc R . .
H3B H -0.8587 -0.2045 -0.0532 0.049 Uiso 1 calc R . .
C4 C -0.7886(10) -0.2920(10) -0.0778(2) 0.040(2) Uani 1 d . . .
H4A H -0.8709 -0.3318 -0.0871 0.048 Uiso 1 calc R . .
H4B H -0.7666 -0.3584 -0.0744 0.048 Uiso 1 calc R . .
C5 C -0.3541(11) -0.0406(11) -0.0362(2) 0.043(3) Uani 1 d . . .
C6 C -0.2935(9) 0.0622(12) -0.0542(3) 0.046(3) Uani 1 d . . .
C7 C -0.2835(10) 0.0401(12) -0.0828(3) 0.044(3) Uani 1 d . . .
C8 C -0.3489(10) -0.0895(12) -0.0927(2) 0.040(3) Uani 1 d . . .
C9 C -0.4161(9) -0.1943(11) -0.0740(2) 0.041(3) Uani 1 d . . .
C10 C -0.4159(10) -0.1709(11) -0.0461(2) 0.042(3) Uani 1 d . . .
C11 C -0.3554(15) -0.0156(17) -0.0062(3) 0.071(4) Uani 1 d . . .
H11A H -0.3366 -0.0726 0.0039 0.107 Uiso 1 calc R . .
H11B H -0.4389 -0.0300 -0.0011 0.107 Uiso 1 calc R . .
H11C H -0.2917 0.0720 -0.0023 0.107 Uiso 1 calc R . .
C12 C -0.2319(13) 0.2031(12) -0.0451(4) 0.083(5) Uani 1 d . . .
H12A H -0.2952 0.2296 -0.0455 0.124 Uiso 1 calc R . .
H12B H -0.1624 0.2563 -0.0572 0.124 Uiso 1 calc R . .
H12C H -0.1993 0.2114 -0.0268 0.124 Uiso 1 calc R . .
C13 C -0.2053(13) 0.1528(15) -0.1019(4) 0.077(5) Uani 1 d . . .
H13A H -0.1153 0.1882 -0.0981 0.116 Uiso 1 calc R . .
H13B H -0.2287 0.2177 -0.0990 0.116 Uiso 1 calc R . .
H13C H -0.2225 0.1239 -0.1205 0.116 Uiso 1 calc R . .
C14 C -0.3409(15) -0.1188(17) -0.1226(3) 0.076(5) Uani 1 d . . .
H14A H -0.4237 -0.1510 -0.1310 0.114 Uiso 1 calc R . .
H14B H -0.3148 -0.1823 -0.1239 0.114 Uiso 1 calc R . .
H14C H -0.2791 -0.0415 -0.1317 0.114 Uiso 1 calc R . .
C15 C -0.4846(13) -0.3320(14) -0.0845(4) 0.072(4) Uani 1 d . . .
H15A H -0.5687 -0.3786 -0.0764 0.108 Uiso 1 calc R . .
H15B H -0.4358 -0.3726 -0.0796 0.108 Uiso 1 calc R . .
H15C H -0.4927 -0.3319 -0.1040 0.108 Uiso 1 calc R . .
C16 C -0.4759(13) -0.2784(14) -0.0262(3) 0.069(4) Uani 1 d . . .
H16A H -0.5672 -0.3263 -0.0292 0.104 Uiso 1 calc R . .
H16B H -0.4588 -0.2445 -0.0079 0.104 Uiso 1 calc R . .
H16C H -0.4406 -0.3341 -0.0286 0.104 Uiso 1 calc R . .
C17 C -0.5702(10) 0.1268(10) -0.1452(2) 0.034(2) Uani 1 d . . .
C18 C -0.6429(10) 0.1847(9) -0.13527(19) 0.032(2) Uani 1 d . . .
C19 C -0.7771(10) 0.1156(9) -0.1358(2) 0.035(2) Uani 1 d . . .
C20 C -0.8427(10) -0.0164(10) -0.1466(2) 0.038(2) Uani 1 d . . .
C21 C -0.7724(10) -0.0699(9) -0.1551(2) 0.037(2) Uani 1 d . . .
C22 C -0.6354(10) -0.0012(10) -0.1553(2) 0.035(2) Uani 1 d . . .
C23 C -0.4242(10) 0.2062(12) -0.1452(2) 0.049(3) Uani 1 d . . .
H23A H -0.3891 0.1505 -0.1478 0.073 Uiso 1 calc R . .
H23B H -0.3950 0.2506 -0.1281 0.073 Uiso 1 calc R . .
H23C H -0.3963 0.2678 -0.1599 0.073 Uiso 1 calc R . .
C24 C -0.5671(12) 0.3241(10) -0.1239(2) 0.047(3) Uani 1 d . . .
H24A H -0.6266 0.3491 -0.1171 0.071 Uiso 1 calc R . .
H24B H -0.5160 0.3817 -0.1383 0.071 Uiso 1 calc R . .
H24C H -0.5119 0.3277 -0.1093 0.071 Uiso 1 calc R . .
C25 C -0.8555(12) 0.1754(13) -0.1262(3) 0.055(3) Uani 1 d . . .
H25A H -0.7987 0.2606 -0.1194 0.083 Uiso 1 calc R . .
H25B H -0.9126 0.1237 -0.1118 0.083 Uiso 1 calc R . .
H25C H -0.9048 0.1799 -0.1412 0.083 Uiso 1 calc R . .
C26 C -0.9907(11) -0.0904(13) -0.1473(3) 0.061(4) Uani 1 d . . .
H26A H -1.0202 -0.1548 -0.1613 0.091 Uiso 1 calc R . .
H26B H -1.0212 -0.0317 -0.1510 0.091 Uiso 1 calc R . .
H26C H -1.0231 -0.1310 -0.1298 0.091 Uiso 1 calc R . .
C27 C -0.8408(13) -0.2115(11) -0.1651(3) 0.058(3) Uani 1 d . . .
H27A H -0.9178 -0.2615 -0.1546 0.087 Uiso 1 calc R . .
H27B H -0.7844 -0.2460 -0.1628 0.087 Uiso 1 calc R . .
H27C H -0.8625 -0.2148 -0.1841 0.087 Uiso 1 calc R . .
C28 C -0.5624(14) -0.0640(13) -0.1670(3) 0.062(3) Uani 1 d . . .
H28A H -0.4726 -0.0122 -0.1627 0.093 Uiso 1 calc R . .
H28B H -0.5729 -0.0711 -0.1866 0.093 Uiso 1 calc R . .
H28C H -0.5955 -0.1482 -0.1592 0.093 Uiso 1 calc R . .
C29 C -0.9383(10) -0.0526(10) -0.0742(2) 0.037(2) Uani 1 d . . .
C30 C -1.0496(13) -0.0692(14) -0.0595(3) 0.069(4) Uani 1 d . . .
H30A H -1.0227 -0.0203 -0.0428 0.104 Uiso 1 calc R . .
H30B H -1.1046 -0.1586 -0.0553 0.104 Uiso 1 calc R . .
H30C H -1.0957 -0.0396 -0.0706 0.104 Uiso 1 calc R . .
C31 C -0.4904(14) 0.2986(16) 0.0244(3) 0.073(4) Uani 1 d . . .
C32 C -0.544(2) 0.375(2) 0.0335(6) 0.136(10) Uani 1 d . . .
H32A H -0.6060 0.3305 0.0477 0.204 Uiso 1 calc R . .
H32B H -0.5857 0.3912 0.0184 0.204 Uiso 1 calc R . .
H32C H -0.4768 0.4559 0.0405 0.204 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
C9 Ru1 C6 79.3(4) . . ?
C9 Ru1 C5 66.6(4) . . ?
C6 Ru1 C5 36.2(4) . . ?
C9 Ru1 C10 36.4(4) . . ?
C6 Ru1 C10 66.6(4) . . ?
C5 Ru1 C10 37.4(4) . . ?
C9 Ru1 C8 37.3(4) . . ?
C6 Ru1 C8 66.9(4) . . ?
C5 Ru1 C8 78.1(4) . . ?
C10 Ru1 C8 66.0(4) . . ?
C9 Ru1 C7 66.7(4) . . ?
C6 Ru1 C7 37.1(4) . . ?
C5 Ru1 C7 65.5(4) . . ?
C10 Ru1 C7 77.9(4) . . ?
C8 Ru1 C7 36.7(4) . . ?
C9 Ru1 S1 116.7(3) . . ?
C6 Ru1 S1 114.7(3) . . ?
C5 Ru1 S1 89.5(3) . . ?
C10 Ru1 S1 90.3(3) . . ?
C8 Ru1 S1 154.0(3) . . ?
C7 Ru1 S1 151.8(3) . . ?
C9 Ru1 S2 156.4(3) . . ?
C6 Ru1 S2 96.5(3) . . ?
C5 Ru1 S2 122.2(3) . . ?
C10 Ru1 S2 159.4(3) . . ?
C8 Ru1 S2 119.7(3) . . ?
C7 Ru1 S2 96.0(3) . . ?
S1 Ru1 S2 86.24(9) . . y
C9 Ru1 S3 95.9(3) . . ?
C6 Ru1 S3 158.2(3) . . ?
C5 Ru1 S3 157.9(3) . . ?
C10 Ru1 S3 120.8(3) . . ?
C8 Ru1 S3 96.4(3) . . ?
C7 Ru1 S3 121.5(3) . . ?
S1 Ru1 S3 86.54(9) . . y
S2 Ru1 S3 79.29(8) . . y
N1 Ru2 C18 112.6(3) . . ?
N1 Ru2 C17 150.7(3) . . ?
C18 Ru2 C17 38.1(4) . . ?
N1 Ru2 C21 114.4(4) . . ?
C18 Ru2 C21 78.9(4) . . ?
C17 Ru2 C21 66.8(4) . . ?
N1 Ru2 C22 151.6(3) . . ?
C18 Ru2 C22 67.7(4) . . ?
C17 Ru2 C22 37.2(4) . . ?
C21 Ru2 C22 37.2(4) . . ?
N1 Ru2 C19 86.2(3) . . ?
C18 Ru2 C19 36.5(4) . . ?
C17 Ru2 C19 67.1(4) . . ?
C21 Ru2 C19 66.4(4) . . ?
C22 Ru2 C19 79.2(4) . . ?
N1 Ru2 C20 87.9(3) . . ?
C18 Ru2 C20 67.0(4) . . ?
C17 Ru2 C20 78.6(4) . . ?
C21 Ru2 C20 35.2(4) . . ?
C22 Ru2 C20 65.6(4) . . ?
C19 Ru2 C20 38.1(4) . . ?
N1 Ru2 S2 95.6(2) . . y
C18 Ru2 S2 92.1(3) . . ?
C17 Ru2 S2 88.3(3) . . ?
C21 Ru2 S2 149.9(3) . . ?
C22 Ru2 S2 112.8(3) . . ?
C19 Ru2 S2 120.6(3) . . ?
C20 Ru2 S2 158.3(3) . . ?
N1 Ru2 S3 97.5(2) . . y
C18 Ru2 S3 149.1(3) . . ?
C17 Ru2 S3 111.6(3) . . ?
C21 Ru2 S3 95.2(3) . . ?
C22 Ru2 S3 89.2(3) . . ?
C19 Ru2 S3 160.9(3) . . ?
C20 Ru2 S3 123.0(3) . . ?
S2 Ru2 S3 77.82(8) . . y
C3 S1 C2 103.2(5) . . ?
C3 S1 Ru1 107.2(4) . . ?
C2 S1 Ru1 107.8(3) . . ?
C1 S2 Ru1 101.9(3) . . ?
C1 S2 Ru2 112.5(3) . . ?
Ru1 S2 Ru2 101.83(9) . . y
C4 S3 Ru1 99.9(3) . . ?
C4 S3 Ru2 114.6(4) . . ?
Ru1 S3 Ru2 101.05(9) . . y
F2 P1 F6 91.4(8) . . ?
F2 P1 F3 91.3(8) . . ?
F6 P1 F3 177.2(11) . . ?
F2 P1 F5 178.8(7) . . ?
F6 P1 F5 89.0(8) . . ?
F3 P1 F5 88.4(8) . . ?
F2 P1 F4 90.7(7) . . ?
F6 P1 F4 90.4(6) . . ?
F3 P1 F4 90.4(6) . . ?
F5 P1 F4 88.2(7) . . ?
F2 P1 F1 91.8(6) . . ?
F6 P1 F1 90.2(6) . . ?
F3 P1 F1 88.9(6) . . ?
F5 P1 F1 89.3(7) . . ?
F4 P1 F1 177.4(9) . . ?
F8 P2 F10 176.1(6) . . ?
F8 P2 F9 91.6(6) . . ?
F10 P2 F9 92.2(6) . . ?
F8 P2 F7 91.5(7) . . ?
F10 P2 F7 88.9(7) . . ?
F9 P2 F7 91.9(6) . . ?
F8 P2 F11 88.9(7) . . ?
F10 P2 F11 90.5(7) . . ?
F9 P2 F11 90.9(6) . . ?
F7 P2 F11 177.2(6) . . ?
F8 P2 F12 88.7(5) . . ?
F10 P2 F12 87.5(5) . . ?
F9 P2 F12 178.7(8) . . ?
F7 P2 F12 89.4(6) . . ?
F11 P2 F12 87.8(5) . . ?
C29 N1 Ru2 166.7(8) . . ?
C2 C1 S2 116.9(7) . . ?
C1 C2 S1 113.4(7) . . ?
C4 C3 S1 113.9(7) . . ?
C3 C4 S3 114.1(7) . . ?
C6 C5 C10 120.8(11) . . ?
C6 C5 C11 119.6(11) . . ?
C10 C5 C11 119.6(12) . . ?
C6 C5 Ru1 71.5(6) . . ?
C10 C5 Ru1 71.7(6) . . ?
C11 C5 Ru1 129.7(8) . . ?
C5 C6 C7 120.4(11) . . ?
C5 C6 C12 123.1(12) . . ?
C7 C6 C12 116.6(12) . . ?
C5 C6 Ru1 72.3(6) . . ?
C7 C6 Ru1 74.0(6) . . ?
C12 C6 Ru1 126.7(8) . . ?
C8 C7 C6 118.4(11) . . ?
C8 C7 C13 121.4(12) . . ?
C6 C7 C13 120.1(12) . . ?
C8 C7 Ru1 70.0(6) . . ?
C6 C7 Ru1 68.9(6) . . ?
C13 C7 Ru1 133.2(8) . . ?
C7 C8 C9 120.2(10) . . ?
C7 C8 C14 120.8(12) . . ?
C9 C8 C14 118.9(12) . . ?
C7 C8 Ru1 73.3(6) . . ?
C9 C8 Ru1 70.2(6) . . ?
C14 C8 Ru1 132.4(8) . . ?
C10 C9 C8 120.2(10) . . ?
C10 C9 C15 119.6(12) . . ?
C8 C9 C15 120.1(11) . . ?
C10 C9 Ru1 72.8(6) . . ?
C8 C9 Ru1 72.5(6) . . ?
C15 C9 Ru1 128.4(7) . . ?
C9 C10 C5 119.6(10) . . ?
C9 C10 C16 121.0(12) . . ?
C5 C10 C16 119.3(12) . . ?
C9 C10 Ru1 70.8(6) . . ?
C5 C10 Ru1 70.9(6) . . ?
C16 C10 Ru1 131.9(8) . . ?
C22 C17 C18 119.9(9) . . ?
C22 C17 C23 121.2(9) . . ?
C18 C17 C23 118.9(10) . . ?
C22 C17 Ru2 72.4(6) . . ?
C18 C17 Ru2 70.9(5) . . ?
C23 C17 Ru2 130.4(7) . . ?
C19 C18 C17 120.2(9) . . ?
C19 C18 C24 121.8(9) . . ?
C17 C18 C24 118.0(9) . . ?
C19 C18 Ru2 72.9(5) . . ?
C17 C18 Ru2 71.0(5) . . ?
C24 C18 Ru2 128.0(7) . . ?
C18 C19 C20 119.0(9) . . ?
C18 C19 C25 121.2(10) . . ?
C20 C19 C25 119.8(9) . . ?
C18 C19 Ru2 70.6(5) . . ?
C20 C19 Ru2 71.8(6) . . ?
C25 C19 Ru2 130.7(7) . . ?
C21 C20 C19 119.7(9) . . ?
C21 C20 C26 122.2(10) . . ?
C19 C20 C26 118.1(10) . . ?
C21 C20 Ru2 70.9(6) . . ?
C19 C20 Ru2 70.1(5) . . ?
C26 C20 Ru2 130.4(8) . . ?
C20 C21 C22 122.7(9) . . ?
C20 C21 C27 120.1(10) . . ?
C22 C21 C27 117.3(10) . . ?
C20 C21 Ru2 74.0(6) . . ?
C22 C21 Ru2 71.9(6) . . ?
C27 C21 Ru2 127.5(7) . . ?
C17 C22 C21 118.5(9) . . ?
C17 C22 C28 121.6(10) . . ?
C21 C22 C28 119.9(10) . . ?
C17 C22 Ru2 70.4(6) . . ?
C21 C22 Ru2 70.9(6) . . ?
C28 C22 Ru2 131.9(8) . . ?
N1 C29 C30 179.0(11) . . ?
N2 C31 C32 176(2) . . ?
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 C9 2.219(10) . y
Ru1 C6 2.225(10) . y
Ru1 C5 2.235(10) . y
Ru1 C10 2.245(10) . y
Ru1 C8 2.249(10) . y
Ru1 C7 2.293(10) . y
Ru1 S1 2.297(2) . y
Ru1 S2 2.360(2) . y
Ru1 S3 2.367(2) . y
Ru2 N1 2.046(8) . y
Ru2 C18 2.209(9) . y
Ru2 C17 2.211(10) . y
Ru2 C21 2.223(11) . y
Ru2 C22 2.236(10) . y
Ru2 C19 2.239(10) . y
Ru2 C20 2.262(10) . y
Ru2 S2 2.391(2) . y
Ru2 S3 2.410(2) . y
S1 C3 1.835(10) . ?
S1 C2 1.855(10) . ?
S2 C1 1.814(10) . ?
S3 C4 1.844(10) . ?
P1 F2 1.506(8) . ?
P1 F6 1.509(8) . ?
P1 F3 1.515(8) . ?
P1 F5 1.520(9) . ?
P1 F4 1.530(8) . ?
P1 F1 1.533(8) . ?
P2 F8 1.528(7) . ?
P2 F10 1.529(7) . ?
P2 F9 1.530(7) . ?
P2 F7 1.532(8) . ?
P2 F11 1.545(7) . ?
P2 F12 1.566(7) . ?
N1 C29 1.141(13) . ?
N2 C31 1.13(2) . ?
C1 C2 1.505(16) . ?
C3 C4 1.502(16) . ?
C5 C6 1.386(17) . ?
C5 C10 1.437(16) . ?
C5 C11 1.498(17) . ?
C6 C7 1.439(17) . ?
C6 C12 1.534(17) . ?
C7 C8 1.430(17) . ?
C7 C13 1.518(18) . ?
C8 C9 1.431(16) . ?
C8 C14 1.515(17) . ?
C9 C10 1.393(16) . ?
C9 C15 1.519(17) . ?
C10 C16 1.482(16) . ?
C17 C22 1.419(15) . ?
C17 C18 1.443(14) . ?
C17 C23 1.518(14) . ?
C18 C19 1.395(14) . ?
C18 C24 1.552(14) . ?
C19 C20 1.469(15) . ?
C19 C25 1.515(16) . ?
C20 C21 1.356(15) . ?
C20 C26 1.537(15) . ?
C21 C22 1.422(14) . ?
C21 C27 1.550(15) . ?
C22 C28 1.524(15) . ?
C29 C30 1.439(17) . ?
C31 C32 1.43(3) . ?
