#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:44:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179260 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/80/4318092.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_4318092
loop_
_publ_author_name
'Matthew D. Hargreaves'
'Mary F. Mahon'
'Michael K. Whittlesey'
_publ_section_title
;
 Substitution Reactions of [Ru(dppe)(CO)(H2O)3][OTf]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3137
_journal_page_last               3145
_journal_paper_doi               10.1021/ic020029z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C67 H75 F3 O6 P4 Ru2 S4'
_chemical_formula_weight         1487.53
_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                100.9820(10)
_cell_angle_beta                 92.9360(10)
_cell_angle_gamma                103.1430(10)
_cell_formula_units_Z            2
_cell_length_a                   12.65510(10)
_cell_length_b                   12.99760(10)
_cell_length_c                   21.0650(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3296.11(5)
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37510
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8364
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabloid
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         14940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+3.2501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                13643
_reflns_number_total             14940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020029z_5.cif
_cod_data_source_block           k00mkw8
_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               4318092
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 0.723997(11) 0.361737(12) 0.255519(7) 0.01586(5) Uani 1 1 d . . .
Ru2 Ru 0.778986(11) 0.116793(12) 0.243206(7) 0.01525(5) Uani 1 1 d . . .
S1 S 0.84660(4) 0.29049(4) 0.32090(2) 0.02018(10) Uani 1 1 d . . .
S2 S 0.76822(4) 0.23410(4) 0.16619(2) 0.01758(10) Uani 1 1 d . . .
S3 S 0.36245(5) 0.72138(5) 0.29514(3) 0.03827(15) Uani 1 1 d . . .
S4 S 0.61124(4) 0.17986(4) 0.26128(2) 0.01750(10) Uani 1 1 d . . .
P1 P 0.60149(4) 0.41812(4) 0.19134(3) 0.01894(11) Uani 1 1 d . . .
P2 P 0.67341(4) 0.48390(4) 0.33906(3) 0.01957(11) Uani 1 1 d . . .
P3 P 0.77019(4) -0.00423(4) 0.31403(2) 0.01712(10) Uani 1 1 d . . .
P4 P 0.68725(4) -0.03603(4) 0.16758(2) 0.01726(10) Uani 1 1 d . . .
F1 F 0.18278(13) 0.56884(15) 0.25422(9) 0.0556(4) Uani 1 1 d . . .
F2 F 0.20408(14) 0.63281(15) 0.35682(9) 0.0553(4) Uani 1 1 d . . .
F3 F 0.29886(13) 0.52438(12) 0.31399(9) 0.0482(4) Uani 1 1 d . . .
O1 O 0.90097(13) 0.54498(13) 0.23349(9) 0.0366(4) Uani 1 1 d . . .
O2 O 1.00287(12) 0.09389(14) 0.21216(8) 0.0343(4) Uani 1 1 d . . .
O3 O 0.40898(17) 0.68069(16) 0.23774(10) 0.0489(5) Uani 1 1 d . . .
O4 O 0.43426(18) 0.74453(19) 0.35425(12) 0.0636(6) Uani 1 1 d . . .
O5 O 0.3010(2) 0.79965(17) 0.28819(14) 0.0688(7) Uani 1 1 d . . .
O6 O 0.89084(17) 0.7144(2) 0.14047(12) 0.0620(6) Uani 1 1 d . . .
C1 C 0.58521(18) 0.3195(2) 0.06146(11) 0.0315(5) Uani 1 1 d . . .
H1 H 0.5438 0.2583 0.0750 0.038 Uiso 1 1 calc R . .
C2 C 0.6047(2) 0.3122(2) -0.00328(13) 0.0422(6) Uani 1 1 d . . .
H2 H 0.5768 0.2462 -0.0338 0.051 Uiso 1 1 calc R . .
C3 C 0.6651(2) 0.4014(3) -0.02337(14) 0.0492(7) Uani 1 1 d . . .
H3 H 0.6776 0.3970 -0.0678 0.059 Uiso 1 1 calc R . .
C4 C 0.7068(3) 0.4967(3) 0.02140(15) 0.0497(7) Uani 1 1 d . . .
H4 H 0.7491 0.5572 0.0076 0.060 Uiso 1 1 calc R . .
C5 C 0.6875(2) 0.5050(2) 0.08640(13) 0.0365(5) Uani 1 1 d . . .
H5 H 0.7163 0.5711 0.1167 0.044 Uiso 1 1 calc R . .
C6 C 0.62574(16) 0.41593(17) 0.10681(10) 0.0246(4) Uani 1 1 d . . .
C7 C 0.40103(18) 0.2880(2) 0.21537(13) 0.0342(5) Uani 1 1 d . . .
H7 H 0.4430 0.2506 0.2370 0.041 Uiso 1 1 calc R . .
C8 C 0.28795(19) 0.2618(2) 0.21434(14) 0.0394(6) Uani 1 1 d . . .
H8 H 0.2530 0.2056 0.2347 0.047 Uiso 1 1 calc R . .
C9 C 0.22622(18) 0.3166(2) 0.18402(12) 0.0335(5) Uani 1 1 d . . .
H9 H 0.1491 0.2993 0.1841 0.040 Uiso 1 1 calc R . .
C10 C 0.27735(18) 0.39686(19) 0.15350(11) 0.0313(5) Uani 1 1 d . . .
H10 H 0.2352 0.4349 0.1326 0.038 Uiso 1 1 calc R . .
C11 C 0.38925(17) 0.42200(18) 0.15323(11) 0.0271(4) Uani 1 1 d . . .
H11 H 0.4235 0.4761 0.1313 0.033 Uiso 1 1 calc R . .
C12 C 0.45262(16) 0.36849(16) 0.18500(10) 0.0218(4) Uani 1 1 d . . .
C13 C 0.6661(2) 0.40983(19) 0.45348(11) 0.0324(5) Uani 1 1 d . . .
H13 H 0.7432 0.4251 0.4534 0.039 Uiso 1 1 calc R . .
C14 C 0.6172(2) 0.3626(2) 0.50150(13) 0.0407(6) Uani 1 1 d . . .
H14 H 0.6607 0.3458 0.5343 0.049 Uiso 1 1 calc R . .
C15 C 0.5051(3) 0.3400(2) 0.50179(14) 0.0463(7) Uani 1 1 d . . .
H15 H 0.4716 0.3067 0.5345 0.056 Uiso 1 1 calc R . .
C16 C 0.4420(2) 0.3656(2) 0.45485(15) 0.0441(7) Uani 1 1 d . . .
H16 H 0.3651 0.3505 0.4556 0.053 Uiso 1 1 calc R . .
C17 C 0.49030(19) 0.41352(18) 0.40606(13) 0.0332(5) Uani 1 1 d . . .
H17 H 0.4463 0.4312 0.3738 0.040 Uiso 1 1 calc R . .
C18 C 0.60316(17) 0.43542(16) 0.40489(11) 0.0250(4) Uani 1 1 d . . .
C19 C 0.76139(18) 0.69441(17) 0.41354(11) 0.0282(5) Uani 1 1 d . . .
H19 H 0.6893 0.7038 0.4094 0.034 Uiso 1 1 calc R . .
C20 C 0.8445(2) 0.77829(18) 0.44834(11) 0.0322(5) Uani 1 1 d . . .
H20 H 0.8290 0.8450 0.4674 0.039 Uiso 1 1 calc R . .
C21 C 0.94929(19) 0.76532(19) 0.45543(12) 0.0331(5) Uani 1 1 d . . .
H21 H 1.0062 0.8231 0.4789 0.040 Uiso 1 1 calc R . .
C22 C 0.97103(19) 0.6677(2) 0.42821(12) 0.0348(5) Uani 1 1 d . . .
H22 H 1.0429 0.6581 0.4336 0.042 Uiso 1 1 calc R . .
C23 C 0.88855(18) 0.58391(18) 0.39314(11) 0.0299(5) Uani 1 1 d . . .
H23 H 0.9044 0.5172 0.3747 0.036 Uiso 1 1 calc R . .
C24 C 0.78281(17) 0.59629(16) 0.38459(10) 0.0226(4) Uani 1 1 d . . .
C25 C 0.77718(16) 0.11991(17) 0.43912(10) 0.0244(4) Uani 1 1 d . . .
H25 H 0.8290 0.1734 0.4245 0.029 Uiso 1 1 calc R . .
C26 C 0.74944(18) 0.14006(19) 0.50239(11) 0.0292(5) Uani 1 1 d . . .
H26 H 0.7829 0.2069 0.5309 0.035 Uiso 1 1 calc R . .
C27 C 0.67327(18) 0.0634(2) 0.52436(11) 0.0306(5) Uani 1 1 d . . .
H27 H 0.6540 0.0777 0.5676 0.037 Uiso 1 1 calc R . .
C28 C 0.62566(18) -0.03403(19) 0.48272(11) 0.0286(5) Uani 1 1 d . . .
H28 H 0.5737 -0.0870 0.4976 0.034 Uiso 1 1 calc R . .
C29 C 0.65299(17) -0.05537(17) 0.41938(10) 0.0240(4) Uani 1 1 d . . .
H29 H 0.6195 -0.1226 0.3913 0.029 Uiso 1 1 calc R . .
C30 C 0.72967(15) 0.02175(16) 0.39672(9) 0.0194(4) Uani 1 1 d . . .
C31 C 0.91315(18) -0.14527(18) 0.29919(11) 0.0282(5) Uani 1 1 d . . .
H31 H 0.8545 -0.1976 0.2731 0.034 Uiso 1 1 calc R . .
C32 C 1.0132(2) -0.1700(2) 0.30867(12) 0.0333(5) Uani 1 1 d . . .
H32 H 1.0225 -0.2389 0.2887 0.040 Uiso 1 1 calc R . .
C33 C 1.09910(18) -0.0954(2) 0.34685(12) 0.0338(5) Uani 1 1 d . . .
H33 H 1.1673 -0.1127 0.3532 0.041 Uiso 1 1 calc R . .
C34 C 1.08514(19) 0.0046(2) 0.37576(14) 0.0390(6) Uani 1 1 d . . .
H34 H 1.1440 0.0561 0.4022 0.047 Uiso 1 1 calc R . .
C35 C 0.98587(17) 0.03026(19) 0.36655(12) 0.0321(5) Uani 1 1 d . . .
H35 H 0.9773 0.0993 0.3868 0.039 Uiso 1 1 calc R . .
C36 C 0.89815(16) -0.04415(16) 0.32774(10) 0.0211(4) Uani 1 1 d . . .
C37 C 0.7022(2) -0.17439(19) 0.05079(11) 0.0325(5) Uani 1 1 d . . .
H37 H 0.6480 -0.2262 0.0650 0.039 Uiso 1 1 calc R . .
C38 C 0.7419(2) -0.2012(2) -0.00859(12) 0.0409(6) Uani 1 1 d . . .
H38 H 0.7152 -0.2715 -0.0348 0.049 Uiso 1 1 calc R . .
C39 C 0.8204(2) -0.1262(2) -0.03006(11) 0.0375(6) Uani 1 1 d . . .
H39 H 0.8477 -0.1451 -0.0707 0.045 Uiso 1 1 calc R . .
C40 C 0.85876(19) -0.0242(2) 0.00777(11) 0.0323(5) Uani 1 1 d . . .
H40 H 0.9120 0.0277 -0.0071 0.039 Uiso 1 1 calc R . .
C41 C 0.81986(17) 0.00310(18) 0.06765(10) 0.0257(4) Uani 1 1 d . . .
H41 H 0.8471 0.0735 0.0937 0.031 Uiso 1 1 calc R . .
C42 C 0.74144(16) -0.07171(16) 0.08972(10) 0.0211(4) Uani 1 1 d . . .
C43 C 0.45957(17) -0.0988(2) 0.16743(11) 0.0303(5) Uani 1 1 d . . .
H43 H 0.4727 -0.1405 0.1981 0.036 Uiso 1 1 calc R . .
C44 C 0.35335(19) -0.0958(2) 0.14915(13) 0.0421(6) Uani 1 1 d . . .
H44 H 0.2942 -0.1354 0.1674 0.050 Uiso 1 1 calc R . .
C45 C 0.3338(2) -0.0353(3) 0.10437(14) 0.0450(7) Uani 1 1 d . . .
H45 H 0.2613 -0.0329 0.0921 0.054 Uiso 1 1 calc R . .
C46 C 0.42007(19) 0.0216(2) 0.07750(13) 0.0366(6) Uani 1 1 d . . .
H46 H 0.4065 0.0621 0.0462 0.044 Uiso 1 1 calc R . .
C47 C 0.52617(18) 0.01981(18) 0.09598(11) 0.0280(5) Uani 1 1 d . . .
H47 H 0.5852 0.0599 0.0779 0.034 Uiso 1 1 calc R . .
C48 C 0.54636(16) -0.04104(16) 0.14119(10) 0.0210(4) Uani 1 1 d . . .
C49 C 0.83115(16) 0.47656(16) 0.24213(10) 0.0227(4) Uani 1 1 d . . .
C50 C 0.91634(16) 0.09849(16) 0.22413(10) 0.0212(4) Uani 1 1 d . . .
C51 C 0.68079(16) -0.15765(16) 0.20155(10) 0.0214(4) Uani 1 1 d . . .
H51A H 0.6163 -0.2149 0.1803 0.026 Uiso 1 1 calc R . .
H51B H 0.7468 -0.1848 0.1927 0.026 Uiso 1 1 calc R . .
C52 C 0.67320(16) -0.13199(16) 0.27477(10) 0.0211(4) Uani 1 1 d . . .
H52A H 0.6889 -0.1915 0.2939 0.025 Uiso 1 1 calc R . .
H52B H 0.5981 -0.1267 0.2831 0.025 Uiso 1 1 calc R . .
C53 C 0.58325(17) 0.55303(17) 0.30098(11) 0.0269(4) Uani 1 1 d . . .
H53A H 0.5063 0.5131 0.2996 0.032 Uiso 1 1 calc R . .
H53B H 0.5917 0.6268 0.3271 0.032 Uiso 1 1 calc R . .
C54 C 0.61215(17) 0.55910(16) 0.23198(11) 0.0250(4) Uani 1 1 d . . .
H54A H 0.6871 0.6036 0.2326 0.030 Uiso 1 1 calc R . .
H54B H 0.5605 0.5906 0.2096 0.030 Uiso 1 1 calc R . .
C55 C 0.90219(16) 0.29045(17) 0.14042(11) 0.0256(4) Uani 1 1 d . . .
H55A H 0.9418 0.3537 0.1739 0.031 Uiso 1 1 calc R . .
H55B H 0.9458 0.2356 0.1361 0.031 Uiso 1 1 calc R . .
C56 C 0.8894(2) 0.3245(3) 0.07609(16) 0.0510(8) Uani 1 1 d . . .
H56A H 0.8499 0.3826 0.0813 0.061 Uiso 1 1 calc R . .
H56B H 0.8453 0.2623 0.0435 0.061 Uiso 1 1 calc R . .
C57 C 0.9995(2) 0.3646(3) 0.05155(17) 0.0583(9) Uani 1 1 d . . .
H57A H 0.9881 0.3854 0.0099 0.087 Uiso 1 1 calc R . .
H57B H 1.0385 0.3068 0.0458 0.087 Uiso 1 1 calc R . .
H57C H 1.0427 0.4272 0.0832 0.087 Uiso 1 1 calc R . .
C58 C 0.25722(19) 0.6062(2) 0.30540(12) 0.0326(5) Uani 1 1 d . . .
C59 C 0.99149(18) 0.3464(2) 0.31034(15) 0.0428(7) Uani 1 1 d . . .
H59A H 1.0033 0.3176 0.2650 0.051 Uiso 1 1 calc R . .
H59B H 1.0028 0.4256 0.3154 0.051 Uiso 1 1 calc R . .
C60 C 1.0754(3) 0.3273(3) 0.3523(2) 0.0688(11) Uani 1 1 d . . .
H60A H 1.0621 0.2489 0.3514 0.083 Uiso 1 1 calc R . .
H60B H 1.1472 0.3507 0.3361 0.083 Uiso 1 1 calc R . .
C61 C 1.0776(6) 0.3825(4) 0.4155(2) 0.117(2) Uani 1 1 d . . .
H61A H 1.1353 0.3681 0.4428 0.176 Uiso 1 1 calc R . .
H61B H 1.0070 0.3584 0.4319 0.176 Uiso 1 1 calc R . .
H61C H 1.0919 0.4602 0.4165 0.176 Uiso 1 1 calc R . .
C62 C 0.48120(19) 0.06991(18) 0.34131(12) 0.0317(5) Uani 1 1 d . . .
H62A H 0.4753 0.0593 0.3864 0.038 Uiso 1 1 calc R . .
H62B H 0.5043 0.0076 0.3163 0.038 Uiso 1 1 calc R . .
C63 C 0.56778(17) 0.17283(17) 0.34200(10) 0.0240(4) Uani 1 1 d . . .
H63A H 0.6317 0.1759 0.3721 0.029 Uiso 1 1 calc R . .
H63B H 0.5383 0.2361 0.3584 0.029 Uiso 1 1 calc R . .
C64 C 0.3697(2) 0.0723(2) 0.31162(16) 0.0449(7) Uani 1 1 d . . .
H64A H 0.3171 0.0045 0.3124 0.067 Uiso 1 1 calc R . .
H64B H 0.3746 0.0811 0.2666 0.067 Uiso 1 1 calc R . .
H64C H 0.3456 0.1329 0.3368 0.067 Uiso 1 1 calc R . .
C65 C 1.0678(3) 0.6795(3) 0.14284(19) 0.0611(9) Uani 1 1 d . . .
H65A H 1.0297 0.6077 0.1483 0.092 Uiso 1 1 calc R . .
H65B H 1.1200 0.7152 0.1810 0.092 Uiso 1 1 calc R . .
H65C H 1.1069 0.6726 0.1038 0.092 Uiso 1 1 calc R . .
C67 C 0.9866(2) 0.7456(2) 0.13584(13) 0.0397(6) Uani 1 1 d . . .
C68 C 1.0326(3) 0.8567(3) 0.1268(2) 0.0707(11) Uani 1 1 d . . .
H68A H 1.1111 0.8674 0.1234 0.106 Uiso 1 1 calc R . .
H68B H 1.0201 0.9089 0.1641 0.106 Uiso 1 1 calc R . .
H68C H 0.9970 0.8674 0.0870 0.106 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
C49 Ru1 P1 87.77(6) . . ?
C49 Ru1 P2 87.54(7) . . ?
P1 Ru1 P2 82.657(18) . . ?
C49 Ru1 S2 93.56(7) . . ?
P1 Ru1 S2 94.968(17) . . ?
P2 Ru1 S2 177.346(17) . . ?
C49 Ru1 S1 95.30(6) . . ?
P1 Ru1 S1 176.421(18) . . ?
P2 Ru1 S1 99.279(17) . . ?
S2 Ru1 S1 83.030(16) . . ?
C49 Ru1 S4 165.59(7) . . ?
P1 Ru1 S4 99.830(17) . . ?
P2 Ru1 S4 105.468(17) . . ?
S2 Ru1 S4 73.711(16) . . ?
S1 Ru1 S4 76.777(16) . . ?
C50 Ru2 P4 93.84(6) . . ?
C50 Ru2 P3 89.89(6) . . ?
P4 Ru2 P3 83.926(17) . . ?
C50 Ru2 S2 94.69(6) . . ?
P4 Ru2 S2 92.056(17) . . ?
P3 Ru2 S2 174.107(17) . . ?
C50 Ru2 S4 167.23(6) . . ?
P4 Ru2 S4 92.708(17) . . ?
P3 Ru2 S4 101.709(17) . . ?
S2 Ru2 S4 74.111(16) . . ?
C50 Ru2 S1 95.43(6) . . ?
P4 Ru2 S1 169.757(17) . . ?
P3 Ru2 S1 100.411(17) . . ?
S2 Ru2 S1 82.871(16) . . ?
S4 Ru2 S1 77.367(16) . . ?
C59 S1 Ru2 109.01(9) . . ?
C59 S1 Ru1 111.20(10) . . ?
Ru2 S1 Ru1 86.412(15) . . ?
C55 S2 Ru1 110.50(7) . . ?
C55 S2 Ru2 112.48(7) . . ?
Ru1 S2 Ru2 87.419(16) . . ?
O3 S3 O5 115.03(14) . . ?
O3 S3 O4 114.14(14) . . ?
O5 S3 O4 116.20(16) . . ?
O3 S3 C58 103.87(12) . . ?
O5 S3 C58 102.40(13) . . ?
O4 S3 C58 102.62(13) . . ?
C63 S4 Ru2 112.67(7) . . ?
C63 S4 Ru1 112.95(7) . . ?
Ru2 S4 Ru1 85.753(15) . . ?
C6 P1 C54 108.05(10) . . ?
C6 P1 C12 101.72(9) . . ?
C54 P1 C12 98.69(9) . . ?
C6 P1 Ru1 117.67(7) . . ?
C54 P1 Ru1 103.87(7) . . ?
C12 P1 Ru1 124.49(7) . . ?
C18 P2 C24 101.25(10) . . ?
C18 P2 C53 106.17(10) . . ?
C24 P2 C53 103.10(10) . . ?
C18 P2 Ru1 120.19(7) . . ?
C24 P2 Ru1 116.94(7) . . ?
C53 P2 Ru1 107.52(7) . . ?
C30 P3 C36 101.51(9) . . ?
C30 P3 C52 103.35(9) . . ?
C36 P3 C52 103.72(9) . . ?
C30 P3 Ru2 124.20(6) . . ?
C36 P3 Ru2 113.82(6) . . ?
C52 P3 Ru2 108.09(6) . . ?
C48 P4 C42 101.39(9) . . ?
C48 P4 C51 105.30(9) . . ?
C42 P4 C51 102.35(9) . . ?
C48 P4 Ru2 115.98(7) . . ?
C42 P4 Ru2 119.99(7) . . ?
C51 P4 Ru2 110.07(7) . . ?
C2 C1 C6 120.7(2) . . ?
C3 C2 C1 119.9(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C5 120.9(3) . . ?
C6 C5 C4 119.7(3) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 P1 122.53(18) . . ?
C1 C6 P1 118.26(17) . . ?
C12 C7 C8 120.2(2) . . ?
C9 C8 C7 120.5(2) . . ?
C8 C9 C10 119.5(2) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 C12 120.5(2) . . ?
C7 C12 C11 118.87(19) . . ?
C7 C12 P1 123.00(16) . . ?
C11 C12 P1 117.83(16) . . ?
C14 C13 C18 120.6(2) . . ?
C13 C14 C15 120.0(3) . . ?
C16 C15 C14 120.2(2) . . ?
C15 C16 C17 120.4(2) . . ?
C18 C17 C16 119.8(2) . . ?
C17 C18 C13 118.9(2) . . ?
C17 C18 P2 123.53(18) . . ?
C13 C18 P2 117.29(16) . . ?
C20 C19 C24 120.6(2) . . ?
C21 C20 C19 120.3(2) . . ?
C20 C21 C22 119.6(2) . . ?
C21 C22 C23 120.4(2) . . ?
C22 C23 C24 120.8(2) . . ?
C23 C24 C19 118.31(19) . . ?
C23 C24 P2 120.49(16) . . ?
C19 C24 P2 121.16(16) . . ?
C26 C25 C30 120.6(2) . . ?
C27 C26 C25 120.5(2) . . ?
C28 C27 C26 119.3(2) . . ?
C27 C28 C29 120.7(2) . . ?
C28 C29 C30 120.3(2) . . ?
C25 C30 C29 118.51(19) . . ?
C25 C30 P3 119.76(15) . . ?
C29 C30 P3 121.72(16) . . ?
C32 C31 C36 120.5(2) . . ?
C33 C32 C31 120.6(2) . . ?
C32 C33 C34 119.5(2) . . ?
C33 C34 C35 120.5(2) . . ?
C34 C35 C36 120.8(2) . . ?
C31 C36 C35 118.14(19) . . ?
C31 C36 P3 122.65(16) . . ?
C35 C36 P3 119.17(16) . . ?
C38 C37 C42 120.2(2) . . ?
C39 C38 C37 120.4(2) . . ?
C40 C39 C38 119.7(2) . . ?
C39 C40 C41 120.2(2) . . ?
C42 C41 C40 120.5(2) . . ?
C41 C42 C37 118.9(2) . . ?
C41 C42 P4 121.00(16) . . ?
C37 C42 P4 120.08(17) . . ?
C48 C43 C44 120.3(2) . . ?
C45 C44 C43 120.0(2) . . ?
C44 C45 C46 119.9(2) . . ?
C47 C46 C45 120.3(2) . . ?
C46 C47 C48 120.0(2) . . ?
C43 C48 C47 119.42(19) . . ?
C43 C48 P4 121.66(16) . . ?
C47 C48 P4 118.82(16) . . ?
O1 C49 Ru1 176.92(19) . . ?
O2 C50 Ru2 175.72(18) . . ?
C52 C51 P4 110.48(14) . . ?
C51 C52 P3 111.28(13) . . ?
C54 C53 P2 109.82(14) . . ?
C53 C54 P1 104.76(14) . . ?
C56 C55 S2 110.80(16) . . ?
C55 C56 C57 111.7(2) . . ?
F3 C58 F1 106.7(2) . . ?
F3 C58 F2 107.9(2) . . ?
F1 C58 F2 106.9(2) . . ?
F3 C58 S3 111.61(16) . . ?
F1 C58 S3 112.60(17) . . ?
F2 C58 S3 110.85(17) . . ?
C60 C59 S1 119.0(2) . . ?
C61 C60 C59 111.3(4) . . ?
C63 C62 C64 112.76(18) . . ?
C62 C63 S4 111.94(16) . . ?
O6 C67 C68 120.9(3) . . ?
O6 C67 C65 123.4(3) . . ?
C68 C67 C65 115.6(3) . . ?
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 C49 1.851(2) . ?
Ru1 P1 2.3340(5) . ?
Ru1 P2 2.3539(5) . ?
Ru1 S2 2.4387(5) . ?
Ru1 S1 2.4662(5) . ?
Ru1 S4 2.4964(5) . ?
Ru2 C50 1.861(2) . ?
Ru2 P4 2.3211(5) . ?
Ru2 P3 2.3547(5) . ?
Ru2 S2 2.4473(5) . ?
Ru2 S4 2.4654(5) . ?
Ru2 S1 2.4653(5) . ?
S1 C59 1.854(2) . ?
S2 C55 1.840(2) . ?
S3 O3 1.435(2) . ?
S3 O5 1.437(2) . ?
S3 O4 1.444(2) . ?
S3 C58 1.818(2) . ?
S4 C63 1.826(2) . ?
P1 C6 1.818(2) . ?
P1 C54 1.840(2) . ?
P1 C12 1.836(2) . ?
P2 C18 1.821(2) . ?
P2 C24 1.839(2) . ?
P2 C53 1.844(2) . ?
P3 C30 1.832(2) . ?
P3 C36 1.835(2) . ?
P3 C52 1.842(2) . ?
P4 C48 1.823(2) . ?
P4 C42 1.829(2) . ?
P4 C51 1.843(2) . ?
F1 C58 1.332(3) . ?
F2 C58 1.335(3) . ?
F3 C58 1.327(3) . ?
O1 C49 1.151(3) . ?
O2 C50 1.148(2) . ?
O6 C67 1.203(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.387(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.391(4) . ?
C5 C6 1.396(3) . ?
C7 C12 1.384(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.379(3) . ?
C9 C10 1.383(4) . ?
C10 C11 1.380(3) . ?
C11 C12 1.397(3) . ?
C13 C14 1.382(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.382(4) . ?
C15 C16 1.375(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.394(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.390(3) . ?
C25 C26 1.388(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.383(3) . ?
C28 C29 1.388(3) . ?
C29 C30 1.401(3) . ?
C31 C32 1.389(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.380(4) . ?
C33 C34 1.380(4) . ?
C34 C35 1.385(3) . ?
C35 C36 1.398(3) . ?
C37 C38 1.384(3) . ?
C37 C42 1.393(3) . ?
C38 C39 1.383(4) . ?
C39 C40 1.377(4) . ?
C40 C41 1.390(3) . ?
C41 C42 1.388(3) . ?
C43 C48 1.386(3) . ?
C43 C44 1.390(3) . ?
C44 C45 1.385(4) . ?
C45 C46 1.384(4) . ?
C46 C47 1.385(3) . ?
C47 C48 1.397(3) . ?
C51 C52 1.528(3) . ?
C53 C54 1.529(3) . ?
C55 C56 1.515(3) . ?
C56 C57 1.525(4) . ?
C59 C60 1.442(4) . ?
C60 C61 1.382(6) . ?
C62 C63 1.521(3) . ?
C62 C64 1.523(3) . ?
C65 C67 1.499(4) . ?
C67 C68 1.482(4) . ?
