#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307989.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_4307989
loop_
_publ_author_name
'Sumito Ishizu'
'Hiroyasu Sugiyama'
'Brian K. Breedlove'
'Kazuko Matsumoto'
_publ_section_title
;
C-H Cleavage and Double Alkyl Additions to the Disulfido Ligand in
Dicyanido-Bridged Ru2S2 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3726
_journal_page_last               3735
_journal_paper_doi               10.1021/ic062460k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C28 H50 Cl2 F6 N2 O18 P4 Ru2 S4'
_chemical_formula_weight         1341.86
_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                102.872(3)
_cell_angle_beta                 98.455(2)
_cell_angle_gamma                94.801(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8148(12)
_cell_length_b                   12.4503(17)
_cell_length_c                   23.230(3)
_cell_measurement_reflns_used    'reflections from 45 data frames'
_cell_measurement_temperature    120(2)
_cell_volume                     2440.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14827
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.91
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+10.6060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                8711
_reflns_number_total             10331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062460ksi20070204_124206_11.cif
_cod_data_source_block           ropna
_cod_original_cell_volume        2440.3(6)
_cod_database_code               4307989
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
C1 C 0.4773(5) 0.6615(4) 0.03944(19) 0.0262(10) Uani 1 1 d . . .
H1A H 0.4342 0.5957 0.0509 0.039 Uiso 1 1 calc R . .
H1B H 0.5077 0.6392 0.0000 0.039 Uiso 1 1 calc R . .
H1C H 0.3993 0.7129 0.0378 0.039 Uiso 1 1 calc R . .
Ru1 Ru 0.79105(3) 0.85733(3) 0.210195(13) 0.01128(8) Uani 1 1 d . . .
Ru2 Ru 0.71623(3) 1.13267(3) 0.283959(13) 0.01143(8) Uani 1 1 d . . .
Cl2 Cl 0.57723(9) 0.93912(7) 0.25967(4) 0.01007(17) Uani 1 1 d . . .
Cl1 Cl 0.94410(10) 1.02620(7) 0.28371(4) 0.01030(17) Uani 1 1 d . . .
S1 S 0.68862(11) 0.95420(8) 0.14273(4) 0.01414(19) Uani 1 1 d . . .
P2 P 0.99630(12) 0.80659(9) 0.17018(5) 0.0145(2) Uani 1 1 d . . .
S2 S 0.75521(11) 1.12251(8) 0.18601(4) 0.01434(19) Uani 1 1 d . . .
P3 P 0.49870(11) 1.21045(9) 0.27725(5) 0.0137(2) Uani 1 1 d . . .
P4 P 0.86095(12) 1.29773(9) 0.31235(5) 0.0144(2) Uani 1 1 d . . .
P1 P 0.64740(11) 0.70820(9) 0.15072(5) 0.0139(2) Uani 1 1 d . . .
S4 S 0.22974(13) 0.35105(10) 0.08128(5) 0.0253(2) Uiso 1 1 d . . .
N2 N 0.7084(4) 1.1215(3) 0.37014(15) 0.0142(7) Uani 1 1 d . . .
O6 O 0.9670(3) 0.7159(3) 0.10946(13) 0.0200(6) Uani 1 1 d . . .
O8 O 0.4216(3) 1.2370(3) 0.33642(13) 0.0192(6) Uani 1 1 d . . .
O10 O 0.9148(4) 1.3385(3) 0.25817(14) 0.0253(7) Uani 1 1 d . . .
O3 O 0.4759(3) 0.6807(2) 0.16180(13) 0.0184(6) Uani 1 1 d . . .
O1 O 0.6117(3) 0.7159(3) 0.08343(13) 0.0199(6) Uani 1 1 d . . .
N1 N 0.8395(4) 0.7758(3) 0.27659(15) 0.0151(7) Uani 1 1 d . . .
O9 O 0.5167(3) 1.3281(2) 0.26299(14) 0.0197(6) Uani 1 1 d . . .
C12 C 0.7497(6) 1.4130(4) 0.4025(2) 0.0311(11) Uani 1 1 d . . .
H12A H 0.6556 1.3609 0.3959 0.047 Uiso 1 1 calc R . .
H12B H 0.7277 1.4884 0.4193 0.047 Uiso 1 1 calc R . .
H12C H 0.8302 1.3924 0.4305 0.047 Uiso 1 1 calc R . .
O5 O 1.1194(3) 0.7547(3) 0.21000(13) 0.0235(7) Uani 1 1 d . . .
O4 O 1.0900(3) 0.9108(2) 0.15714(14) 0.0202(6) Uani 1 1 d . . .
O2 O 0.7264(3) 0.5990(2) 0.15350(13) 0.0197(6) Uani 1 1 d . . .
C23 C 0.7723(5) 0.9619(4) 0.07664(18) 0.0191(8) Uani 1 1 d . . .
H23A H 0.8848 0.9857 0.0883 0.023 Uiso 1 1 calc R . .
H23B H 0.7566 0.8879 0.0485 0.023 Uiso 1 1 calc R . .
O7 O 0.3659(3) 1.1351(2) 0.22773(13) 0.0184(6) Uani 1 1 d . . .
F5 F 0.0251(4) 0.2027(3) 0.00378(16) 0.0489(8) Uiso 1 1 d . . .
O11 O 1.0105(3) 1.2865(3) 0.35712(15) 0.0246(7) Uani 1 1 d . . .
O12 O 0.8022(3) 1.4090(2) 0.34633(13) 0.0205(6) Uani 1 1 d . . .
F6 F 0.0165(4) 0.2037(3) 0.09465(17) 0.0527(9) Uiso 1 1 d . . .
C17 C 0.7869(5) 0.8778(4) 0.42141(18) 0.0186(8) Uani 1 1 d . . .
H17 H 0.7409 0.8822 0.3825 0.022 Uiso 1 1 calc R . .
F4 F -0.0728(4) 0.3310(3) 0.05534(17) 0.0549(9) Uiso 1 1 d . . .
C13 C 0.8646(5) 0.7415(3) 0.31825(19) 0.0167(8) Uani 1 1 d . . .
O16 O 0.2312(4) 0.4221(3) 0.04044(16) 0.0334(8) Uiso 1 1 d . . .
C7 C 0.2195(5) 1.1776(4) 0.2127(2) 0.0234(9) Uani 1 1 d . . .
H7A H 0.1853 1.2144 0.2496 0.035 Uiso 1 1 calc R . .
H7B H 0.1415 1.1159 0.1904 0.035 Uiso 1 1 calc R . .
H7C H 0.2333 1.2310 0.1881 0.035 Uiso 1 1 calc R . .
C22 C 0.7648(5) 0.9569(4) 0.47142(19) 0.0186(8) Uani 1 1 d . . .
C24 C 0.6965(5) 1.0440(4) 0.0465(2) 0.0230(9) Uani 1 1 d . . .
H24 H 0.6962 1.0324 0.0047 0.028 Uiso 1 1 calc R . .
C28 C 0.0400(5) 0.2680(4) 0.0581(2) 0.0240(9) Uiso 1 1 d . . .
C20 C 0.9183(5) 0.8643(4) 0.5352(2) 0.0232(9) Uani 1 1 d . . .
H20 H 0.9627 0.8591 0.5741 0.028 Uiso 1 1 calc R . .
O17 O 0.3340(5) 0.2690(4) 0.0752(2) 0.0486(10) Uiso 1 1 d . . .
C8 C 0.3455(5) 1.1464(4) 0.3555(2) 0.0227(9) Uani 1 1 d . . .
H8A H 0.2344 1.1377 0.3403 0.034 Uiso 1 1 calc R . .
H8B H 0.3630 1.1625 0.3994 0.034 Uiso 1 1 calc R . .
H8C H 0.3878 1.0776 0.3397 0.034 Uiso 1 1 calc R . .
C26 C 0.6159(5) 1.1734(4) 0.13603(19) 0.0213(9) Uani 1 1 d . . .
H26A H 0.5102 1.1501 0.1419 0.026 Uiso 1 1 calc R . .
H26B H 0.6323 1.2556 0.1462 0.026 Uiso 1 1 calc R . .
O18 O 0.2220(5) 0.4075(4) 0.14174(19) 0.0459(10) Uiso 1 1 d . . .
C25 C 0.6301(5) 1.1303(4) 0.07126(19) 0.0229(9) Uani 1 1 d . . .
H25 H 0.5851 1.1707 0.0444 0.028 Uiso 1 1 calc R . .
C9 C 0.4260(6) 1.4189(4) 0.2800(2) 0.0329(11) Uani 1 1 d . . .
H9A H 0.3558 1.4261 0.2446 0.049 Uiso 1 1 calc R . .
H9B H 0.4954 1.4881 0.2967 0.049 Uiso 1 1 calc R . .
H9C H 0.3659 1.4035 0.3101 0.049 Uiso 1 1 calc R . .
C19 C 0.9409(5) 0.7863(4) 0.4852(2) 0.0217(9) Uani 1 1 d . . .
H19 H 1.0012 0.7282 0.4901 0.026 Uiso 1 1 calc R . .
C21 C 0.8312(5) 0.9497(4) 0.52835(19) 0.0210(9) Uani 1 1 d . . .
H21 H 0.8168 1.0034 0.5626 0.025 Uiso 1 1 calc R . .
C18 C 0.8751(5) 0.7931(4) 0.42790(19) 0.0184(8) Uani 1 1 d . . .
C10 C 0.9607(7) 1.4504(4) 0.2544(2) 0.0331(12) Uani 1 1 d . . .
H10A H 0.8705 1.4914 0.2536 0.050 Uiso 1 1 calc R . .
H10B H 1.0038 1.4485 0.2176 0.050 Uiso 1 1 calc R . .
H10C H 1.0390 1.4874 0.2892 0.050 Uiso 1 1 calc R . .
C11 C 1.1250(5) 1.3789(4) 0.3894(2) 0.0261(10) Uani 1 1 d . . .
H11A H 1.1991 1.3928 0.3635 0.039 Uiso 1 1 calc R . .
H11B H 1.1795 1.3611 0.4253 0.039 Uiso 1 1 calc R . .
H11C H 1.0736 1.4453 0.4010 0.039 Uiso 1 1 calc R . .
C14 C 0.6934(5) 1.0935(3) 0.41255(18) 0.0172(8) Uani 1 1 d . . .
C15 C 0.8976(5) 0.7046(4) 0.37388(19) 0.0213(9) Uani 1 1 d . . .
H15A H 1.0055 0.6870 0.3795 0.026 Uiso 1 1 calc R . .
H15B H 0.8284 0.6360 0.3709 0.026 Uiso 1 1 calc R . .
C16 C 0.6646(5) 1.0472(4) 0.46340(19) 0.0225(9) Uani 1 1 d . . .
H16A H 0.5545 1.0164 0.4569 0.027 Uiso 1 1 calc R . .
H16B H 0.6852 1.1074 0.5005 0.027 Uiso 1 1 calc R . .
S3 S 0.39497(13) 0.69494(10) 0.38835(5) 0.0240(2) Uiso 1 1 d . . .
F2 F 0.4396(4) 0.5387(3) 0.44646(15) 0.0410(7) Uiso 1 1 d . . .
O13 O 0.3824(4) 0.8107(3) 0.40889(16) 0.0346(8) Uiso 1 1 d . . .
O15 O 0.2550(4) 0.6263(3) 0.35652(16) 0.0334(8) Uiso 1 1 d . . .
F1 F 0.5572(4) 0.6987(3) 0.49342(17) 0.0561(10) Uiso 1 1 d . . .
F3 F 0.3130(5) 0.6657(4) 0.48775(19) 0.0618(10) Uiso 1 1 d . . .
O14 O 0.5305(4) 0.6705(3) 0.36249(17) 0.0361(8) Uiso 1 1 d . . .
C27 C 0.4303(6) 0.6471(4) 0.4571(2) 0.0317(11) Uiso 1 1 d . . .
C4 C 1.2268(5) 0.8973(4) 0.1292(2) 0.0253(10) Uani 1 1 d . . .
H4A H 1.2977 0.8583 0.1515 0.038 Uiso 1 1 calc R . .
H4B H 1.2784 0.9705 0.1297 0.038 Uiso 1 1 calc R . .
H4C H 1.1965 0.8541 0.0877 0.038 Uiso 1 1 calc R . .
C3 C 0.4547(6) 0.6420(4) 0.2149(2) 0.0272(10) Uani 1 1 d . . .
H3A H 0.5101 0.5773 0.2161 0.041 Uiso 1 1 calc R . .
H3B H 0.3444 0.6213 0.2138 0.041 Uiso 1 1 calc R . .
H3C H 0.4953 0.7013 0.2508 0.041 Uiso 1 1 calc R . .
C5 C 1.1977(5) 0.8206(5) 0.2677(2) 0.0326(12) Uani 1 1 d . . .
H5A H 1.2851 0.8691 0.2622 0.049 Uiso 1 1 calc R . .
H5B H 1.2355 0.7715 0.2928 0.049 Uiso 1 1 calc R . .
H5C H 1.1256 0.8660 0.2873 0.049 Uiso 1 1 calc R . .
C6 C 1.0488(6) 0.6200(4) 0.0940(2) 0.0278(10) Uani 1 1 d . . .
H6A H 1.1592 0.6446 0.0979 0.042 Uiso 1 1 calc R . .
H6B H 1.0083 0.5794 0.0526 0.042 Uiso 1 1 calc R . .
H6C H 1.0342 0.5713 0.1210 0.042 Uiso 1 1 calc R . .
C2 C 0.6730(6) 0.4952(4) 0.1101(3) 0.0345(12) Uani 1 1 d . . .
H2A H 0.5623 0.4761 0.1089 0.052 Uiso 1 1 calc R . .
H2B H 0.7295 0.4365 0.1215 0.052 Uiso 1 1 calc R . .
H2C H 0.6911 0.5026 0.0704 0.052 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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
N1 Ru1 P1 91.64(10) . . ?
N1 Ru1 P2 92.38(10) . . ?
P1 Ru1 P2 90.04(4) . . ?
N1 Ru1 S1 168.02(10) . . ?
P1 Ru1 S1 86.59(4) . . ?
P2 Ru1 S1 99.47(4) . . ?
N1 Ru1 Cl2 89.97(10) . . ?
P1 Ru1 Cl2 96.76(4) . . ?
P2 Ru1 Cl2 172.74(4) . . ?
S1 Ru1 Cl2 78.49(3) . . ?
N1 Ru1 Cl1 85.93(10) . . ?
P1 Ru1 Cl1 176.01(4) . . ?
P2 Ru1 Cl1 93.22(4) . . ?
S1 Ru1 Cl1 95.14(3) . . ?
Cl2 Ru1 Cl1 80.09(3) . . ?
N2 Ru2 P3 92.58(10) . . ?
N2 Ru2 P4 93.67(10) . . ?
P3 Ru2 P4 92.17(4) . . ?
N2 Ru2 S2 170.02(10) . . ?
P3 Ru2 S2 96.91(4) . . ?
P4 Ru2 S2 89.05(4) . . ?
N2 Ru2 Cl1 89.45(9) . . ?
P3 Ru2 Cl1 173.60(4) . . ?
P4 Ru2 Cl1 93.76(4) . . ?
S2 Ru2 Cl1 80.79(3) . . ?
N2 Ru2 Cl2 82.46(10) . . ?
P3 Ru2 Cl2 93.42(4) . . ?
P4 Ru2 Cl2 173.34(4) . . ?
S2 Ru2 Cl2 93.87(3) . . ?
Cl1 Ru2 Cl2 80.82(3) . . ?
Ru2 Cl2 Ru1 92.47(3) . . ?
Ru2 Cl1 Ru1 92.60(3) . . ?
C23 S1 S2 94.86(15) . . ?
C23 S1 Ru1 121.66(15) . . ?
S2 S1 Ru1 104.91(5) . . ?
O6 P2 O4 105.21(17) . . ?
O6 P2 O5 101.00(17) . . ?
O4 P2 O5 105.35(17) . . ?
O6 P2 Ru1 117.62(12) . . ?
O4 P2 Ru1 110.20(12) . . ?
O5 P2 Ru1 116.17(12) . . ?
C26 S2 S1 94.61(15) . . ?
C26 S2 Ru2 118.93(15) . . ?
S1 S2 Ru2 103.81(5) . . ?
O9 P3 O7 107.45(16) . . ?
O9 P3 O8 101.21(17) . . ?
O7 P3 O8 104.20(16) . . ?
O9 P3 Ru2 114.00(12) . . ?
O7 P3 Ru2 112.09(12) . . ?
O8 P3 Ru2 116.77(12) . . ?
O10 P4 O11 108.35(19) . . ?
O10 P4 O12 99.61(17) . . ?
O11 P4 O12 103.26(17) . . ?
O10 P4 Ru2 112.96(13) . . ?
O11 P4 Ru2 107.84(12) . . ?
O12 P4 Ru2 123.69(12) . . ?
O1 P1 O2 108.76(17) . . ?
O1 P1 O3 99.58(16) . . ?
O2 P1 O3 104.94(17) . . ?
O1 P1 Ru1 113.10(12) . . ?
O2 P1 Ru1 111.31(12) . . ?
O3 P1 Ru1 118.16(12) . . ?
O17 S4 O16 115.6(2) . . ?
O17 S4 O18 115.6(3) . . ?
O16 S4 O18 114.3(2) . . ?
O17 S4 C28 102.9(2) . . ?
O16 S4 C28 104.2(2) . . ?
O18 S4 C28 101.6(2) . . ?
C14 N2 Ru2 166.1(3) . . ?
C6 O6 P2 127.3(3) . . ?
C8 O8 P3 119.3(3) . . ?
C10 O10 P4 128.6(3) . . ?
C3 O3 P1 118.5(3) . . ?
C1 O1 P1 126.6(3) . . ?
C13 N1 Ru1 172.0(3) . . ?
C9 O9 P3 127.3(3) . . ?
C5 O5 P2 119.6(3) . . ?
C4 O4 P2 120.2(3) . . ?
C2 O2 P1 121.7(3) . . ?
C24 C23 S1 109.4(3) . . ?
C7 O7 P3 119.8(3) . . ?
C11 O11 P4 124.0(3) . . ?
C12 O12 P4 119.6(3) . . ?
C18 C17 C22 120.7(4) . . ?
N1 C13 C15 176.5(4) . . ?
C21 C22 C17 119.5(4) . . ?
C21 C22 C16 120.6(4) . . ?
C17 C22 C16 119.8(4) . . ?
C25 C24 C23 128.0(4) . . ?
F6 C28 F4 109.0(4) . . ?
F6 C28 F5 107.0(4) . . ?
F4 C28 F5 105.3(4) . . ?
F6 C28 S4 111.4(3) . . ?
F4 C28 S4 111.7(3) . . ?
F5 C28 S4 112.0(3) . . ?
C21 C20 C19 120.2(4) . . ?
C25 C26 S2 111.7(3) . . ?
C24 C25 C26 129.2(4) . . ?
C20 C19 C18 120.2(4) . . ?
C20 C21 C22 120.0(4) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 C15 121.4(4) . . ?
C19 C18 C15 119.2(4) . . ?
N2 C14 C16 174.2(4) . . ?
C13 C15 C18 111.5(4) . . ?
C14 C16 C22 112.1(4) . . ?
O13 S3 O14 115.0(2) . . ?
O13 S3 O15 116.0(2) . . ?
O14 S3 O15 114.5(2) . . ?
O13 S3 C27 103.7(2) . . ?
O14 S3 C27 102.4(2) . . ?
O15 S3 C27 102.5(2) . . ?
F1 C27 F2 108.1(4) . . ?
F1 C27 F3 106.7(4) . . ?
F2 C27 F3 106.6(4) . . ?
F1 C27 S3 112.9(4) . . ?
F2 C27 S3 112.1(4) . . ?
F3 C27 S3 110.1(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 O1 1.452(5) . ?
Ru1 N1 2.041(3) . ?
Ru1 P1 2.2156(11) . ?
Ru1 P2 2.2273(11) . ?
Ru1 S1 2.3096(10) . ?
Ru1 Cl2 2.5194(9) . ?
Ru1 Cl1 2.5307(9) . ?
Ru2 N2 2.048(3) . ?
Ru2 P3 2.2201(11) . ?
Ru2 P4 2.2351(11) . ?
Ru2 S2 2.3281(11) . ?
Ru2 Cl1 2.4975(9) . ?
Ru2 Cl2 2.5145(10) . ?
S1 C23 1.816(4) . ?
S1 S2 2.1044(14) . ?
P2 O6 1.570(3) . ?
P2 O4 1.590(3) . ?
P2 O5 1.593(3) . ?
S2 C26 1.816(4) . ?
P3 O9 1.573(3) . ?
P3 O7 1.586(3) . ?
P3 O8 1.603(3) . ?
P4 O10 1.577(3) . ?
P4 O11 1.591(3) . ?
P4 O12 1.601(3) . ?
P1 O1 1.574(3) . ?
P1 O2 1.588(3) . ?
P1 O3 1.592(3) . ?
S4 O17 1.428(5) . ?
S4 O16 1.435(4) . ?
S4 O18 1.438(4) . ?
S4 C28 1.831(5) . ?
N2 C14 1.137(5) . ?
O6 C6 1.450(5) . ?
O8 C8 1.450(5) . ?
O10 C10 1.444(5) . ?
O3 C3 1.452(5) . ?
N1 C13 1.142(5) . ?
O9 C9 1.455(5) . ?
C12 O12 1.439(6) . ?
O5 C5 1.446(6) . ?
O4 C4 1.455(5) . ?
O2 C2 1.445(5) . ?
C23 C24 1.508(6) . ?
O7 C7 1.460(5) . ?
F5 C28 1.322(6) . ?
O11 C11 1.450(5) . ?
F6 C28 1.315(6) . ?
C17 C18 1.383(6) . ?
C17 C22 1.395(6) . ?
F4 C28 1.320(6) . ?
C13 C15 1.464(6) . ?
C22 C21 1.391(6) . ?
C22 C16 1.514(6) . ?
C24 C25 1.324(7) . ?
C20 C21 1.386(7) . ?
C20 C19 1.388(7) . ?
C26 C25 1.508(6) . ?
C19 C18 1.396(6) . ?
C18 C15 1.524(6) . ?
C14 C16 1.469(6) . ?
S3 O13 1.433(4) . ?
S3 O14 1.439(4) . ?
S3 O15 1.440(4) . ?
S3 C27 1.820(5) . ?
F2 C27 1.329(6) . ?
F1 C27 1.318(6) . ?
F3 C27 1.345(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ru2 Cl2 Ru1 -118.65(10) . . . . ?
P3 Ru2 Cl2 Ru1 149.19(3) . . . . ?
P4 Ru2 Cl2 Ru1 -63.8(3) . . . . ?
S2 Ru2 Cl2 Ru1 52.02(3) . . . . ?
Cl1 Ru2 Cl2 Ru1 -27.99(3) . . . . ?
N1 Ru1 Cl2 Ru2 113.53(9) . . . . ?
P1 Ru1 Cl2 Ru2 -154.82(3) . . . . ?
P2 Ru1 Cl2 Ru2 4.6(3) . . . . ?
S1 Ru1 Cl2 Ru2 -69.71(3) . . . . ?
Cl1 Ru1 Cl2 Ru2 27.66(3) . . . . ?
N2 Ru2 Cl1 Ru1 110.31(10) . . . . ?
P3 Ru2 Cl1 Ru1 1.8(3) . . . . ?
P4 Ru2 Cl1 Ru1 -156.05(4) . . . . ?
S2 Ru2 Cl1 Ru1 -67.62(3) . . . . ?
Cl2 Ru2 Cl1 Ru1 27.86(3) . . . . ?
N1 Ru1 Cl1 Ru2 -118.54(10) . . . . ?
P1 Ru1 Cl1 Ru2 -65.9(5) . . . . ?
P2 Ru1 Cl1 Ru2 149.30(4) . . . . ?
S1 Ru1 Cl1 Ru2 49.48(3) . . . . ?
Cl2 Ru1 Cl1 Ru2 -27.86(3) . . . . ?
N1 Ru1 S1 C23 -167.3(5) . . . . ?
P1 Ru1 S1 C23 -85.55(17) . . . . ?
P2 Ru1 S1 C23 3.93(17) . . . . ?
Cl2 Ru1 S1 C23 176.84(17) . . . . ?
Cl1 Ru1 S1 C23 98.06(17) . . . . ?
N1 Ru1 S1 S2 87.2(5) . . . . ?
P1 Ru1 S1 S2 168.95(5) . . . . ?
P2 Ru1 S1 S2 -101.57(5) . . . . ?
Cl2 Ru1 S1 S2 71.34(5) . . . . ?
Cl1 Ru1 S1 S2 -7.44(5) . . . . ?
N1 Ru1 P2 O6 107.29(17) . . . . ?
P1 Ru1 P2 O6 15.65(15) . . . . ?
S1 Ru1 P2 O6 -70.90(15) . . . . ?
Cl2 Ru1 P2 O6 -144.0(3) . . . . ?
Cl1 Ru1 P2 O6 -166.65(14) . . . . ?
N1 Ru1 P2 O4 -132.18(16) . . . . ?
P1 Ru1 P2 O4 136.17(13) . . . . ?
S1 Ru1 P2 O4 49.63(13) . . . . ?
Cl2 Ru1 P2 O4 -23.4(3) . . . . ?
Cl1 Ru1 P2 O4 -46.13(13) . . . . ?
N1 Ru1 P2 O5 -12.52(17) . . . . ?
P1 Ru1 P2 O5 -104.16(15) . . . . ?
S1 Ru1 P2 O5 169.29(15) . . . . ?
Cl2 Ru1 P2 O5 96.2(3) . . . . ?
Cl1 Ru1 P2 O5 73.54(15) . . . . ?
C23 S1 S2 C26 71.8(2) . . . . ?
Ru1 S1 S2 C26 -163.58(15) . . . . ?
C23 S1 S2 Ru2 -166.87(14) . . . . ?
Ru1 S1 S2 Ru2 -42.28(5) . . . . ?
N2 Ru2 S2 C26 161.7(6) . . . . ?
P3 Ru2 S2 C26 -0.23(18) . . . . ?
P4 Ru2 S2 C26 -92.30(18) . . . . ?
Cl1 Ru2 S2 C26 173.74(18) . . . . ?
Cl2 Ru2 S2 C26 93.70(18) . . . . ?
N2 Ru2 S2 S1 58.4(6) . . . . ?
P3 Ru2 S2 S1 -103.54(5) . . . . ?
P4 Ru2 S2 S1 164.39(5) . . . . ?
Cl1 Ru2 S2 S1 70.43(5) . . . . ?
Cl2 Ru2 S2 S1 -9.62(5) . . . . ?
N2 Ru2 P3 O9 121.20(16) . . . . ?
P4 Ru2 P3 O9 27.43(14) . . . . ?
S2 Ru2 P3 O9 -61.88(14) . . . . ?
Cl1 Ru2 P3 O9 -130.4(3) . . . . ?
Cl2 Ru2 P3 O9 -156.20(13) . . . . ?
N2 Ru2 P3 O7 -116.46(16) . . . . ?
P4 Ru2 P3 O7 149.77(13) . . . . ?
S2 Ru2 P3 O7 60.46(13) . . . . ?
Cl1 Ru2 P3 O7 -8.1(4) . . . . ?
Cl2 Ru2 P3 O7 -33.86(13) . . . . ?
N2 Ru2 P3 O8 3.62(16) . . . . ?
P4 Ru2 P3 O8 -90.15(14) . . . . ?
S2 Ru2 P3 O8 -179.46(13) . . . . ?
Cl1 Ru2 P3 O8 112.0(3) . . . . ?
Cl2 Ru2 P3 O8 86.22(14) . . . . ?
N2 Ru2 P4 O10 174.02(17) . . . . ?
P3 Ru2 P4 O10 -93.25(15) . . . . ?
S2 Ru2 P4 O10 3.63(15) . . . . ?
Cl1 Ru2 P4 O10 84.33(15) . . . . ?
Cl2 Ru2 P4 O10 119.7(3) . . . . ?
N2 Ru2 P4 O11 54.31(17) . . . . ?
P3 Ru2 P4 O11 147.04(14) . . . . ?
S2 Ru2 P4 O11 -116.08(14) . . . . ?
Cl1 Ru2 P4 O11 -35.37(14) . . . . ?
Cl2 Ru2 P4 O11 0.0(4) . . . . ?
N2 Ru2 P4 O12 -65.97(18) . . . . ?
P3 Ru2 P4 O12 26.76(15) . . . . ?
S2 Ru2 P4 O12 123.64(15) . . . . ?
Cl1 Ru2 P4 O12 -155.65(15) . . . . ?
Cl2 Ru2 P4 O12 -120.3(3) . . . . ?
N1 Ru1 P1 O1 -164.96(16) . . . . ?
P2 Ru1 P1 O1 -72.58(14) . . . . ?
S1 Ru1 P1 O1 26.91(14) . . . . ?
Cl2 Ru1 P1 O1 104.88(14) . . . . ?
Cl1 Ru1 P1 O1 142.6(5) . . . . ?
N1 Ru1 P1 O2 -42.15(16) . . . . ?
P2 Ru1 P1 O2 50.23(13) . . . . ?
S1 Ru1 P1 O2 149.71(13) . . . . ?
Cl2 Ru1 P1 O2 -132.32(13) . . . . ?
Cl1 Ru1 P1 O2 -94.6(5) . . . . ?
N1 Ru1 P1 O3 79.36(16) . . . . ?
P2 Ru1 P1 O3 171.74(14) . . . . ?
S1 Ru1 P1 O3 -88.78(14) . . . . ?
Cl2 Ru1 P1 O3 -10.80(14) . . . . ?
Cl1 Ru1 P1 O3 26.9(6) . . . . ?
P3 Ru2 N2 C14 101.8(14) . . . . ?
P4 Ru2 N2 C14 -165.8(14) . . . . ?
S2 Ru2 N2 C14 -60.2(17) . . . . ?
Cl1 Ru2 N2 C14 -72.1(14) . . . . ?
Cl2 Ru2 N2 C14 8.7(14) . . . . ?
O4 P2 O6 C6 102.2(4) . . . . ?
O5 P2 O6 C6 -7.2(4) . . . . ?
Ru1 P2 O6 C6 -134.7(3) . . . . ?
O9 P3 O8 C8 162.8(3) . . . . ?
O7 P3 O8 C8 51.3(3) . . . . ?
Ru2 P3 O8 C8 -72.9(3) . . . . ?
O11 P4 O10 C10 -84.0(4) . . . . ?
O12 P4 O10 C10 23.5(4) . . . . ?
Ru2 P4 O10 C10 156.6(4) . . . . ?
O1 P1 O3 C3 166.5(3) . . . . ?
O2 P1 O3 C3 54.0(3) . . . . ?
Ru1 P1 O3 C3 -70.7(3) . . . . ?
O2 P1 O1 C1 83.7(4) . . . . ?
O3 P1 O1 C1 -25.8(4) . . . . ?
Ru1 P1 O1 C1 -152.1(3) . . . . ?
P1 Ru1 N1 C13 -140(2) . . . . ?
P2 Ru1 N1 C13 130(2) . . . . ?
S1 Ru1 N1 C13 -58(3) . . . . ?
Cl2 Ru1 N1 C13 -43(2) . . . . ?
Cl1 Ru1 N1 C13 37(2) . . . . ?
O7 P3 O9 C9 83.7(4) . . . . ?
O8 P3 O9 C9 -25.3(4) . . . . ?
Ru2 P3 O9 C9 -151.5(3) . . . . ?
O6 P2 O5 C5 170.3(3) . . . . ?
O4 P2 O5 C5 61.0(4) . . . . ?
Ru1 P2 O5 C5 -61.2(4) . . . . ?
O6 P2 O4 C4 -50.5(3) . . . . ?
O5 P2 O4 C4 55.8(3) . . . . ?
Ru1 P2 O4 C4 -178.2(3) . . . . ?
O1 P1 O2 C2 -41.5(4) . . . . ?
O3 P1 O2 C2 64.3(4) . . . . ?
Ru1 P1 O2 C2 -166.8(3) . . . . ?
S2 S1 C23 C24 -60.7(3) . . . . ?
Ru1 S1 C23 C24 -171.6(2) . . . . ?
O9 P3 O7 C7 -47.8(3) . . . . ?
O8 P3 O7 C7 59.0(3) . . . . ?
Ru2 P3 O7 C7 -173.8(3) . . . . ?
O10 P4 O11 C11 63.4(4) . . . . ?
O12 P4 O11 C11 -41.6(4) . . . . ?
Ru2 P4 O11 C11 -174.1(3) . . . . ?
O10 P4 O12 C12 -176.1(3) . . . . ?
O11 P4 O12 C12 -64.5(3) . . . . ?
Ru2 P4 O12 C12 57.9(4) . . . . ?
Ru1 N1 C13 C15 -13(9) . . . . ?
C18 C17 C22 C21 -0.5(6) . . . . ?
C18 C17 C22 C16 -178.5(4) . . . . ?
S1 C23 C24 C25 26.3(6) . . . . ?
O17 S4 C28 F6 63.7(4) . . . . ?
O16 S4 C28 F6 -175.2(3) . . . . ?
O18 S4 C28 F6 -56.2(4) . . . . ?
O17 S4 C28 F4 -174.0(4) . . . . ?
O16 S4 C28 F4 -53.0(4) . . . . ?
O18 S4 C28 F4 66.0(4) . . . . ?
O17 S4 C28 F5 -56.1(4) . . . . ?
O16 S4 C28 F5 65.0(4) . . . . ?
O18 S4 C28 F5 -176.0(4) . . . . ?
S1 S2 C26 C25 -54.1(3) . . . . ?
Ru2 S2 C26 C25 -162.7(3) . . . . ?
C23 C24 C25 C26 2.3(8) . . . . ?
S2 C26 C25 C24 18.9(7) . . . . ?
C21 C20 C19 C18 -0.4(7) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C17 C22 C21 C20 -0.2(6) . . . . ?
C16 C22 C21 C20 177.8(4) . . . . ?
C22 C17 C18 C19 0.7(6) . . . . ?
C22 C17 C18 C15 178.7(4) . . . . ?
C20 C19 C18 C17 -0.3(6) . . . . ?
C20 C19 C18 C15 -178.2(4) . . . . ?
Ru2 N2 C14 C16 -16(6) . . . . ?
N1 C13 C15 C18 18(7) . . . . ?
C17 C18 C15 C13 19.7(6) . . . . ?
C19 C18 C15 C13 -162.3(4) . . . . ?
N2 C14 C16 C22 78(4) . . . . ?
C21 C22 C16 C14 139.6(4) . . . . ?
C17 C22 C16 C14 -42.4(6) . . . . ?
O13 S3 C27 F1 -60.0(4) . . . . ?
O14 S3 C27 F1 60.0(4) . . . . ?
O15 S3 C27 F1 179.0(4) . . . . ?
O13 S3 C27 F2 177.7(3) . . . . ?
O14 S3 C27 F2 -62.3(4) . . . . ?
O15 S3 C27 F2 56.6(4) . . . . ?
O13 S3 C27 F3 59.2(4) . . . . ?
O14 S3 C27 F3 179.2(4) . . . . ?
O15 S3 C27 F3 -61.9(4) . . . . ?
