#------------------------------------------------------------------------------
#$Date: 2020-01-25 00:47:54 +0200 (Sat, 25 Jan 2020) $
#$Revision: 247216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/73/4517349.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_4517349
loop_
_publ_author_name
'Fan, Rong'
'Sumitani, Ryo'
'Mochida, Tomoyuki'
_publ_section_title
;
 Synthesis and Reactivity of Cyclopentadienyl Ruthenium(II) Complexes with
 Tris(alkylthio)benzenes: Transformation between Dinuclear and
 Sandwich-Type Complexes
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.9b04272
_journal_year                    2020
_chemical_formula_sum            'C70 H106 F12 P2 Ru2 S12'
_chemical_formula_weight         1824.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                107.3990(10)
_cell_angle_beta                 96.9270(10)
_cell_angle_gamma                108.9830(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8307(9)
_cell_length_b                   13.7904(12)
_cell_length_c                   15.3733(13)
_cell_measurement_reflns_used    8097
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      28.8288
_cell_measurement_theta_min      2.1977
_cell_volume                     2010.6(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0097
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10246
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     641
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²+3.0113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                6688
_reflns_number_total             7465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3a-PF6.cif
_cod_data_source_block           RuSC3light
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4517349
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S6 0.45027(7) 0.41227(7) 0.66705(5) 0.03121(18) Uani d U . . 1.0 . .
C C15 0.3179(17) 0.4124(11) 0.7385(12) 0.033(3) Uani d U P . 0.497(12) A 1
H H15A 0.330085 0.376369 0.783869 0.039 Uiso calc U P R 0.497(12) A 1
H H15B 0.332524 0.489462 0.774796 0.039 Uiso calc U P R 0.497(12) A 1
C C16 0.1726(7) 0.3533(8) 0.6779(6) 0.044(2) Uani d U P . 0.497(12) A 1
H H16A 0.110775 0.367852 0.717943 0.053 Uiso calc U P R 0.497(12) A 1
H H16B 0.16304 0.38487 0.628631 0.053 Uiso calc U P R 0.497(12) A 1
C C17 0.1315(12) 0.2341(11) 0.6327(9) 0.073(4) Uani d U P . 0.497(12) A 1
H H17A 0.037839 0.201988 0.596337 0.11 Uiso calc U P R 0.497(12) A 1
H H17B 0.139612 0.201863 0.680875 0.11 Uiso calc U P R 0.497(12) A 1
H H17C 0.189579 0.218749 0.590697 0.11 Uiso calc U P R 0.497(12) A 1
C C15' 0.3220(19) 0.3785(11) 0.7278(13) 0.037(3) Uani d U P . 0.503(12) A 2
H H15C 0.358933 0.361285 0.780838 0.045 Uiso calc U P R 0.503(12) A 2
H H15D 0.30209 0.444811 0.754988 0.045 Uiso calc U P R 0.503(12) A 2
C C16' 0.1930(8) 0.2860(8) 0.6733(6) 0.041(2) Uani d U P . 0.503(12) A 2
H H16C 0.214231 0.224168 0.635614 0.049 Uiso calc U P R 0.503(12) A 2
H H16D 0.145185 0.261457 0.71858 0.049 Uiso calc U P R 0.503(12) A 2
C C17' 0.0991(8) 0.3057(8) 0.6095(6) 0.055(3) Uani d U P . 0.503(12) A 2
H H17D 0.137756 0.316837 0.557116 0.083 Uiso calc U P R 0.503(12) A 2
H H17E 0.083648 0.371392 0.643804 0.083 Uiso calc U P R 0.503(12) A 2
H H17F 0.013485 0.242118 0.585108 0.083 Uiso calc U P R 0.503(12) A 2
S S1 0.6716(2) 0.83547(14) 0.10937(11) 0.0511(7) Uani d U P . 0.698(5) B 1
C C33 0.8271(7) 0.9531(6) 0.1480(4) 0.0557(15) Uani d U P . 0.698(5) B 1
H H33A 0.808167 1.020417 0.172716 0.067 Uiso calc U P R 0.698(5) B 1
H H33B 0.886254 0.949358 0.200263 0.067 Uiso calc U P R 0.698(5) B 1
C C34 0.8995(8) 0.9618(6) 0.0733(5) 0.0749(19) Uani d U P D 0.698(5) B 1
H H34A 0.852384 0.976545 0.022357 0.09 Uiso calc U P R 0.698(5) B 1
H H34B 0.927303 0.89952 0.047487 0.09 Uiso calc U P R 0.698(5) B 1
C C35 1.0282(11) 1.0788(11) 0.1566(11) 0.160(5) Uani d U P D 0.698(5) B 1
H H35A 1.069709 1.058332 0.204945 0.239 Uiso calc U P R 0.698(5) B 1
H H35B 0.990834 1.132785 0.185814 0.239 Uiso calc U P R 0.698(5) B 1
H H35C 1.096337 1.110774 0.125815 0.239 Uiso calc U P R 0.698(5) B 1
S S1' 0.6209(5) 0.8843(5) 0.0991(3) 0.0672(18) Uani d U P . 0.302(5) B 2
C C33' 0.7860(16) 1.0043(14) 0.1316(10) 0.059(3) Uani d U P . 0.302(5) B 2
H H33C 0.789515 1.033038 0.079747 0.071 Uiso calc U P R 0.302(5) B 2
H H33D 0.787004 1.063183 0.187901 0.071 Uiso calc U P R 0.302(5) B 2
C C34' 0.904(2) 0.9840(16) 0.1502(13) 0.078(3) Uani d U P D 0.302(5) B 2
H H34C 0.886024 0.904664 0.12247 0.094 Uiso calc U P R 0.302(5) B 2
H H34D 0.94322 1.01094 0.21857 0.094 Uiso calc U P R 0.302(5) B 2
C C35' 1.0081(17) 1.0603(13) 0.0945(11) 0.063(4) Uani d U P D 0.302(5) B 2
H H35D 1.082735 1.035911 0.086017 0.094 Uiso calc U P R 0.302(5) B 2
H H35E 1.043819 1.138605 0.133564 0.094 Uiso calc U P R 0.302(5) B 2
H H35F 0.955645 1.048741 0.033152 0.094 Uiso calc U P R 0.302(5) B 2
C C13 -0.016(3) 0.373(2) 0.3714(16) 0.049(4) Uani d U P . 0.48(4) C 1
H H13A -0.097868 0.389965 0.369987 0.059 Uiso calc U P R 0.48(4) C 1
H H13B 0.030444 0.397678 0.43833 0.059 Uiso calc U P R 0.48(4) C 1
C C14 -0.0594(13) 0.2515(13) 0.3314(17) 0.054(4) Uani d U P . 0.48(4) C 1
H H14A -0.1146 0.218709 0.369 0.065 Uiso calc U P R 0.48(4) C 1
H H14B 0.01983 0.231952 0.332188 0.065 Uiso calc U P R 0.48(4) C 1
H H14C -0.112406 0.223776 0.266525 0.065 Uiso calc U P R 0.48(4) C 1
C C13' -0.0088(19) 0.3976(17) 0.3979(13) 0.036(3) Uani d U P . 0.52(4) C 2
H H13C 0.045654 0.44013 0.463263 0.044 Uiso calc U P R 0.52(4) C 2
H H13D -0.092676 0.411936 0.392566 0.044 Uiso calc U P R 0.52(4) C 2
C C14' -0.0432(17) 0.2824(17) 0.381(2) 0.069(4) Uani d U P . 0.52(4) C 2
H H14D -0.100888 0.260459 0.421492 0.104 Uiso calc U P R 0.52(4) C 2
H H14E 0.039065 0.268742 0.393947 0.104 Uiso calc U P R 0.52(4) C 2
H H14F -0.091369 0.239608 0.314811 0.104 Uiso calc U P R 0.52(4) C 2
C C1 0.4056(4) 0.3806(4) 0.1166(3) 0.0523(10) Uani d U . . 1.0 . .
H H1 0.492099 0.377465 0.12815 0.063 Uiso calc U . R 1.0 . .
C C2 0.3723(5) 0.4557(3) 0.0813(3) 0.0618(13) Uani d U . . 1.0 . .
H H2 0.431819 0.511935 0.065488 0.074 Uiso calc U . R 1.0 . .
S S2 0.71124(9) 1.04355(7) 0.48295(6) 0.0412(2) Uani d U . . 1.0 . .
C C3 0.2335(5) 0.4302(3) 0.0746(2) 0.0537(11) Uani d U . . 1.0 . .
H H3 0.182521 0.46622 0.052382 0.064 Uiso calc U . R 1.0 . .
S S3 0.29611(7) 0.64797(6) 0.27511(5) 0.02758(17) Uani d U . . 1.0 . .
C C4 0.1843(4) 0.3444(3) 0.1057(2) 0.0453(9) Uani d U . . 1.0 . .
H H4 0.09404 0.311935 0.109289 0.054 Uiso calc U . R 1.0 . .
S S4 0.23146(7) 0.42078(6) 0.33283(5) 0.02906(17) Uani d U . . 1.0 . .
C C5 0.2907(4) 0.3132(3) 0.1310(2) 0.0444(8) Uani d U . . 1.0 . .
H H5 0.284451 0.255587 0.154149 0.053 Uiso calc U . R 1.0 . .
S S5 0.41239(9) 0.79704(7) 0.64406(6) 0.0399(2) Uani d U . D 1.0 . .
C C6 0.4290(3) 0.6000(3) 0.6469(2) 0.0293(6) Uani d U . . 1.0 . .
H H6 0.470529 0.635701 0.71218 0.035 Uiso calc U . R 1.0 . .
C C7 0.3919(3) 0.6579(3) 0.5952(2) 0.0297(6) Uani d U . . 1.0 . .
C C8 0.3331(3) 0.6047(3) 0.4985(2) 0.0294(6) Uani d U . . 1.0 . .
H H8 0.308943 0.643952 0.462657 0.035 Uiso calc U . R 1.0 . .
C C9 0.3104(3) 0.4947(3) 0.4556(2) 0.0274(6) Uani d U . . 1.0 . .
C C10 0.3455(3) 0.4358(3) 0.5072(2) 0.0276(6) Uani d U . . 1.0 . .
H H10 0.329031 0.360128 0.477576 0.033 Uiso calc U . R 1.0 . .
C C11 0.4049(3) 0.4897(3) 0.6024(2) 0.0273(6) Uani d U . . 1.0 . .
C C12 0.0719(3) 0.4407(3) 0.3293(2) 0.0375(7) Uani d U . . 1.0 . .
H H12A 0.090209 0.519075 0.36364 0.045 Uiso calc U . R 1.0 C 1
H H12B 0.02594 0.421438 0.263309 0.045 Uiso calc U . R 1.0 C 1
C C21 0.6230(3) 0.9314(3) 0.3761(2) 0.0313(7) Uani d U . . 1.0 . .
C C18 0.5104(7) 0.8432(5) 0.7635(4) 0.0517(17) Uani d U P D 0.814(14) D 1
H H18A 0.461282 0.79715 0.796387 0.062 Uiso calc U P R 0.814(14) D 1
H H18B 0.597213 0.834203 0.762094 0.062 Uiso calc U P R 0.814(14) D 1
C C19 0.5359(10) 0.9586(4) 0.8151(4) 0.070(2) Uani d U P D 0.814(14) D 1
H H19A 0.449679 0.966476 0.822492 0.084 Uiso calc U P R 0.814(14) D 1
H H19B 0.576439 1.003935 0.778912 0.084 Uiso calc U P R 0.814(14) D 1
C C20 0.6294(12) 0.9993(7) 0.9106(5) 0.110(4) Uani d U P D 0.814(14) D 1
H H20A 0.718701 1.001151 0.903214 0.166 Uiso calc U P R 0.814(14) D 1
H H20B 0.594001 0.949619 0.943755 0.166 Uiso calc U P R 0.814(14) D 1
H H20C 0.636313 1.073356 0.946875 0.166 Uiso calc U P R 0.814(14) D 1
C C18' 0.539(2) 0.8364(16) 0.7536(16) 0.043(4) Uani d U P D 0.186(14) D 2
H H18C 0.489937 0.809479 0.797497 0.052 Uiso calc U P R 0.186(14) D 2
H H18D 0.59789 0.795384 0.738352 0.052 Uiso calc U P R 0.186(14) D 2
C C19' 0.623(5) 0.948(2) 0.803(2) 0.092(7) Uani d U P D 0.186(14) D 2
H H19C 0.56753 0.993691 0.811574 0.11 Uiso calc U P R 0.186(14) D 2
H H19D 0.687276 0.973761 0.766574 0.11 Uiso calc U P R 0.186(14) D 2
C C20' 0.698(6) 0.962(4) 0.897(3) 0.146(16) Uani d U P D 0.186(14) D 2
H H20D 0.66714 1.004812 0.946619 0.219 Uiso calc U P R 0.186(14) D 2
H H20E 0.794655 1.001159 0.904891 0.219 Uiso calc U P R 0.186(14) D 2
H H20F 0.682186 0.889823 0.901331 0.219 Uiso calc U P R 0.186(14) D 2
C C22 0.6731(4) 0.9338(3) 0.2979(2) 0.0406(8) Uani d U . . 1.0 . .
H H22 0.752879 0.993043 0.30353 0.049 Uiso calc U . R 1.0 . .
C C23 0.6074(4) 0.8500(3) 0.2108(3) 0.0508(10) Uani d U . . 1.0 . .
C C24 0.4900(4) 0.7632(3) 0.2023(2) 0.0443(9) Uani d U . . 1.0 . .
H H24 0.444114 0.705881 0.1433 0.053 Uiso calc U . R 1.0 . .
C C25 0.4415(3) 0.7620(3) 0.2811(2) 0.0300(6) Uani d U . . 1.0 . .
C C27 0.1682(3) 0.6479(3) 0.1861(2) 0.0303(6) Uani d U . . 1.0 . .
H H27A 0.200141 0.642489 0.127785 0.036 Uiso calc U . R 1.0 . .
H H27B 0.084989 0.582407 0.171624 0.036 Uiso calc U . R 1.0 . .
C C26 0.5051(3) 0.8445(2) 0.3682(2) 0.0289(6) Uani d U . . 1.0 . .
H H26 0.46955 0.842214 0.421395 0.035 Uiso calc U . R 1.0 . .
C C28 0.1363(3) 0.7498(3) 0.2171(2) 0.0367(7) Uani d U . . 1.0 . .
H H28A 0.217196 0.814956 0.225897 0.044 Uiso calc U . R 1.0 . .
H H28B 0.111721 0.758954 0.278189 0.044 Uiso calc U . R 1.0 . .
C C29 0.0209(4) 0.7425(4) 0.1450(3) 0.0499(9) Uani d U . . 1.0 . .
H H29A 0.048716 0.741326 0.086481 0.075 Uiso calc U . R 1.0 . .
H H29B -0.003171 0.806399 0.169346 0.075 Uiso calc U . R 1.0 . .
H H29C -0.057172 0.675063 0.132784 0.075 Uiso calc U . R 1.0 . .
C C31 0.7428(4) 0.9011(3) 0.5739(3) 0.0489(9) Uani d U . . 1.0 . .
H H31A 0.712694 0.867614 0.620166 0.059 Uiso calc U . R 1.0 . .
H H31B 0.711864 0.841652 0.51142 0.059 Uiso calc U . R 1.0 . .
C C30 0.6783(4) 0.9829(3) 0.5717(2) 0.0401(8) Uani d U . . 1.0 . .
H H30A 0.710784 1.042657 0.634097 0.048 Uiso calc U . R 1.0 . .
H H30B 0.579774 0.945512 0.560899 0.048 Uiso calc U . R 1.0 . .
C C32 0.8945(5) 0.9527(5) 0.5993(4) 0.0756(15) Uani d U . . 1.0 . .
H H32A 0.931025 0.895761 0.596474 0.113 Uiso calc U . R 1.0 . .
H H32B 0.926149 1.00787 0.663089 0.113 Uiso calc U . R 1.0 . .
H H32C 0.924989 0.988013 0.554915 0.113 Uiso calc U . R 1.0 . .
P P1 0.22527(11) 0.65491(14) 0.91404(8) 0.0649(4) Uani d U . . 1.0 . .
F F1 0.2185(14) 0.6100(13) 0.8080(6) 0.082(3) Uani d U P . 0.431(15) E 1
F F2 0.1371(15) 0.7080(12) 0.8898(11) 0.053(3) Uani d U P . 0.431(15) E 1
F F3 0.0898(10) 0.5921(9) 0.9106(11) 0.075(3) Uani d U P . 0.431(15) E 1
F F4 0.254(2) 0.7458(19) 1.0213(15) 0.076(5) Uani d U P . 0.431(15) E 1
F F5 0.311(2) 0.6032(19) 0.9504(16) 0.083(5) Uani d U P . 0.431(15) E 1
F F6 0.3334(10) 0.6890(10) 0.8658(9) 0.067(3) Uani d U P . 0.431(15) E 1
F F1' 0.1500(9) 0.5486(8) 0.8102(3) 0.062(2) Uani d U P . 0.569(15) E 2
F F2' 0.1580(15) 0.7413(10) 0.8827(11) 0.076(3) Uani d U P . 0.569(15) E 2
F F3' 0.0981(6) 0.5800(6) 0.9503(5) 0.0508(17) Uani d U P . 0.569(15) E 2
F F4' 0.2863(13) 0.7282(12) 1.0160(12) 0.069(4) Uani d U P . 0.569(15) E 2
F F5' 0.2924(17) 0.5671(12) 0.9348(11) 0.066(3) Uani d U P . 0.569(15) E 2
F F6' 0.3705(8) 0.7483(11) 0.9115(8) 0.092(3) Uani d U P . 0.569(15) E 2
Ru Ru1 0.33667(2) 0.48235(2) 0.22201(2) 0.02797(10) Uani d . . . 1.0 . .
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'
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_site_symmetry_3
_geom_angle
C15' S6 C11 . 106.0(5)
C11 S6 C15 . 95.7(5)
C11 S6 Ru1 2_666 111.59(10)
C15 S6 Ru1 2_666 105.8(5)
C16 C15 S6 . 113.5(10)
C16 C15 H15A . 108.9
S6 C15 H15A . 108.9
C16 C15 H15B . 108.9
S6 C15 H15B . 108.9
H15A C15 H15B . 107.7
C17 C16 C15 . 114.0(10)
C17 C16 H16A . 108.8
C15 C16 H16A . 108.8
C17 C16 H16B . 108.8
C15 C16 H16B . 108.8
H16A C16 H16B . 107.6
C16 C17 H17A . 109.5
C16 C17 H17B . 109.5
H17A C17 H17B . 109.5
C16 C17 H17C . 109.5
H17A C17 H17C . 109.5
H17B C17 H17C . 109.5
C16' C15' S6 . 117.6(11)
C16' C15' H15C . 107.9
S6 C15' H15C . 107.9
C16' C15' H15D . 107.9
S6 C15' H15D . 107.9
H15C C15' H15D . 107.2
C17' C16' C15' . 117.9(10)
C17' C16' H16C . 107.8
C15' C16' H16C . 107.8
C17' C16' H16D . 107.8
C15' C16' H16D . 107.8
H16C C16' H16D . 107.2
C16' C17' H17D . 109.5
C16' C17' H17E . 109.5
H17D C17' H17E . 109.5
C16' C17' H17F . 109.5
H17D C17' H17F . 109.5
H17E C17' H17F . 109.5
C23 S1 C33 . 103.1(2)
C34 C33 S1 . 113.7(5)
C34 C33 H33A . 108.8
S1 C33 H33A . 108.8
C34 C33 H33B . 108.8
S1 C33 H33B . 108.8
H33A C33 H33B . 107.7
C33 C34 C35 . 88.4(6)
C33 C34 H34A . 113.9
C35 C34 H34A . 113.9
C33 C34 H34B . 113.9
C35 C34 H34B . 113.9
H34A C34 H34B . 111.1
C34 C35 H35A . 109.5
C34 C35 H35B . 109.5
H35A C35 H35B . 109.5
C34 C35 H35C . 109.5
H35A C35 H35C . 109.5
H35B C35 H35C . 109.5
C33' S1' C23 . 105.6(5)
C34' C33' S1' . 116.8(13)
C34' C33' H33C . 108.1
S1' C33' H33C . 108.1
C34' C33' H33D . 108.1
S1' C33' H33D . 108.1
H33C C33' H33D . 107.3
C33' C34' C35' . 101.6(14)
C33' C34' H34C . 111.5
C35' C34' H34C . 111.5
C33' C34' H34D . 111.5
C35' C34' H34D . 111.5
H34C C34' H34D . 109.3
C34' C35' H35D . 109.5
C34' C35' H35E . 109.5
H35D C35' H35E . 109.5
C34' C35' H35F . 109.5
H35D C35' H35F . 109.5
H35E C35' H35F . 109.5
C12 C13 C14 . 119.7(14)
C12 C13 H13A . 107.4
C14 C13 H13A . 107.4
C12 C13 H13B . 107.4
C14 C13 H13B . 107.4
H13A C13 H13B . 106.9
C13 C14 H14A . 109.5
C13 C14 H14B . 109.5
H14A C14 H14B . 109.5
C13 C14 H14C . 109.5
H14A C14 H14C . 109.5
H14B C14 H14C . 109.5
C14' C13' C12 . 114.5(12)
C14' C13' H13C . 108.6
C12 C13' H13C . 108.6
C14' C13' H13D . 108.6
C12 C13' H13D . 108.6
H13C C13' H13D . 107.6
C13' C14' H14D . 109.5
C13' C14' H14E . 109.5
H14D C14' H14E . 109.5
C13' C14' H14F . 109.5
H14D C14' H14F . 109.5
H14E C14' H14F . 109.5
C5 C1 C2 . 108.3(4)
C5 C1 Ru1 . 71.7(2)
C2 C1 Ru1 . 71.1(2)
C5 C1 H1 . 125.9
C2 C1 H1 . 125.9
Ru1 C1 H1 . 123.0
C3 C2 C1 . 106.5(4)
C3 C2 Ru1 . 71.3(2)
C1 C2 Ru1 . 70.9(2)
C3 C2 H2 . 126.7
C1 C2 H2 . 126.7
Ru1 C2 H2 . 122.8
C21 S2 C30 . 103.29(15)
C4 C3 C2 . 108.6(4)
C4 C3 Ru1 . 71.2(2)
C2 C3 Ru1 . 71.1(2)
C4 C3 H3 . 125.7
C2 C3 H3 . 125.7
Ru1 C3 H3 . 123.6
C25 S3 C27 . 101.96(14)
C25 S3 Ru1 . 109.53(11)
C27 S3 Ru1 . 110.37(11)
C3 C4 C5 . 108.2(4)
C3 C4 Ru1 . 72.0(2)
C5 C4 Ru1 . 71.3(2)
C3 C4 H4 . 125.9
C5 C4 H4 . 125.9
Ru1 C4 H4 . 122.5
C9 S4 C12 . 99.46(15)
C9 S4 Ru1 . 118.53(10)
C12 S4 Ru1 . 109.67(11)
C1 C5 C4 . 108.3(4)
C1 C5 Ru1 . 71.6(2)
C4 C5 Ru1 . 71.0(2)
C1 C5 H5 . 125.8
C4 C5 H5 . 125.8
Ru1 C5 H5 . 123.2
C7 S5 C18 . 104.2(2)
C7 S5 C18' . 98.1(8)
C11 C6 C7 . 119.5(3)
C11 C6 H6 . 120.3
C7 C6 H6 . 120.3
C6 C7 C8 . 119.7(3)
C6 C7 S5 . 123.9(2)
C8 C7 S5 . 116.4(2)
C9 C8 C7 . 119.8(3)
C9 C8 H8 . 120.1
C7 C8 H8 . 120.1
C8 C9 C10 . 120.9(3)
C8 C9 S4 . 122.0(2)
C10 C9 S4 . 117.1(2)
C11 C10 C9 . 118.7(3)
C11 C10 H10 . 120.6
C9 C10 H10 . 120.6
C10 C11 C6 . 121.5(3)
C10 C11 S6 . 117.9(2)
C6 C11 S6 . 120.7(2)
C13 C12 S4 . 111.3(12)
C13' C12 S4 . 113.5(9)
C13 C12 H12A . 109.4
S4 C12 H12A . 109.4
C13 C12 H12B . 109.4
S4 C12 H12B . 109.4
H12A C12 H12B . 108.0
C22 C21 C26 . 120.0(3)
C22 C21 S2 . 117.2(2)
C26 C21 S2 . 122.8(3)
C19 C18 S5 . 111.4(4)
C19 C18 H18A . 109.3
S5 C18 H18A . 109.3
C19 C18 H18B . 109.3
S5 C18 H18B . 109.3
H18A C18 H18B . 108.0
C18 C19 C20 . 110.8(6)
C18 C19 H19A . 109.5
C20 C19 H19A . 109.5
C18 C19 H19B . 109.5
C20 C19 H19B . 109.5
H19A C19 H19B . 108.1
C19 C20 H20A . 109.5
C19 C20 H20B . 109.5
H20A C20 H20B . 109.5
C19 C20 H20C . 109.5
H20A C20 H20C . 109.5
H20B C20 H20C . 109.5
C19' C18' S5 . 120.0(19)
C19' C18' H18C . 107.3
S5 C18' H18C . 107.3
C19' C18' H18D . 107.3
S5 C18' H18D . 107.3
H18C C18' H18D . 106.9
C18' C19' C20' . 110.(3)
C18' C19' H19C . 109.6
C20' C19' H19C . 109.6
C18' C19' H19D . 109.6
C20' C19' H19D . 109.6
H19C C19' H19D . 108.1
C19' C20' H20D . 109.5
C19' C20' H20E . 109.5
H20D C20' H20E . 109.5
C19' C20' H20F . 109.5
H20D C20' H20F . 109.5
H20E C20' H20F . 109.5
C21 C22 C23 . 120.6(3)
C21 C22 H22 . 119.7
C23 C22 H22 . 119.7
C24 C23 C22 . 119.8(3)
C24 C23 S1 . 115.2(3)
C22 C23 S1 . 124.6(3)
C24 C23 S1' . 115.0(3)
C22 C23 S1' . 118.7(3)
C25 C24 C23 . 118.9(3)
C25 C24 H24 . 120.5
C23 C24 H24 . 120.5
C24 C25 C26 . 122.2(3)
C24 C25 S3 . 120.5(2)
C26 C25 S3 . 117.2(2)
C28 C27 S3 . 112.5(2)
C28 C27 H27A . 109.1
S3 C27 H27A . 109.1
C28 C27 H27B . 109.1
S3 C27 H27B . 109.1
H27A C27 H27B . 107.8
C25 C26 C21 . 118.6(3)
C25 C26 H26 . 120.7
C21 C26 H26 . 120.7
C27 C28 C29 . 111.1(3)
C27 C28 H28A . 109.4
C29 C28 H28A . 109.4
C27 C28 H28B . 109.4
C29 C28 H28B . 109.4
H28A C28 H28B . 108.0
C28 C29 H29A . 109.5
C28 C29 H29B . 109.5
H29A C29 H29B . 109.5
C28 C29 H29C . 109.5
H29A C29 H29C . 109.5
H29B C29 H29C . 109.5
C32 C31 C30 . 112.8(4)
C32 C31 H31A . 109.0
C30 C31 H31A . 109.0
C32 C31 H31B . 109.0
C30 C31 H31B . 109.0
H31A C31 H31B . 107.8
C31 C30 S2 . 114.8(3)
C31 C30 H30A . 108.6
S2 C30 H30A . 108.6
C31 C30 H30B . 108.6
S2 C30 H30B . 108.6
H30A C30 H30B . 107.5
C31 C32 H32A . 109.5
C31 C32 H32B . 109.5
H32A C32 H32B . 109.5
C31 C32 H32C . 109.5
H32A C32 H32C . 109.5
H32B C32 H32C . 109.5
F3 P1 F2 . 70.0(8)
F3 P1 F6 . 150.4(10)
F2 P1 F6 . 102.0(6)
F3 P1 F5 . 106.8(11)
F2 P1 F5 . 172.8(11)
F6 P1 F5 . 83.9(10)
F3 P1 F1 . 98.0(6)
F2 P1 F1 . 86.3(7)
F6 P1 F1 . 52.5(10)
F5 P1 F1 . 100.6(10)
F3 P1 F4 . 94.8(9)
F2 P1 F4 . 82.7(10)
F6 P1 F4 . 112.8(10)
F5 P1 F4 . 91.3(12)
F1 P1 F4 . 159.1(11)
F4' P1 F5' . 88.1(8)
F4' P1 F6' . 76.4(8)
F5' P1 F6' . 96.2(6)
F4' P1 F1' . 166.4(7)
F5' P1 F1' . 81.3(6)
F6' P1 F1' . 113.0(7)
F4' P1 F3' . 87.2(6)
F5' P1 F3' . 81.3(6)
F6' P1 F3' . 163.5(5)
F1' P1 F3' . 82.9(3)
F4' P1 F2' . 96.2(8)
F5' P1 F2' . 175.0(8)
F6' P1 F2' . 82.3(6)
F1' P1 F2' . 94.8(6)
F3' P1 F2' . 101.5(6)
F6 F1 P1 . 61.4(6)
P1 F2 F3 . 54.2(6)
P1 F3 F2 . 55.8(7)
F1 F6 P1 . 66.1(8)
C4 Ru1 C1 . 62.31(14)
C4 Ru1 C5 . 37.63(15)
C1 Ru1 C5 . 36.77(16)
C4 Ru1 C2 . 62.53(16)
C1 Ru1 C2 . 38.05(18)
C5 Ru1 C2 . 62.61(16)
C4 Ru1 C3 . 36.80(16)
C1 Ru1 C3 . 62.61(15)
C5 Ru1 C3 . 62.17(15)
C2 Ru1 C3 . 37.61(18)
C4 Ru1 S4 . 91.16(11)
C1 Ru1 S4 . 122.82(13)
C5 Ru1 S4 . 91.05(11)
C2 Ru1 S4 . 152.04(11)
C3 Ru1 S4 . 123.21(14)
C4 Ru1 S3 . 117.11(11)
C1 Ru1 S3 . 146.00(13)
C5 Ru1 S3 . 154.70(11)
C2 Ru1 S3 . 109.00(14)
C3 Ru1 S3 . 96.15(11)
S4 Ru1 S3 . 90.77(3)
C4 Ru1 S6 2_666 157.75(10)
C1 Ru1 S6 2_666 97.29(10)
C5 Ru1 S6 2_666 120.43(11)
C2 Ru1 S6 2_666 107.68(13)
C3 Ru1 S6 2_666 143.40(14)
S4 Ru1 S6 2_666 93.32(3)
S3 Ru1 S6 2_666 84.64(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S6 C15' . 1.78(2)
S6 C11 . 1.797(3)
S6 C15 . 1.908(18)
S6 Ru1 2_666 2.3943(8)
C15 C16 . 1.539(18)
C15 H15A . 0.99
C15 H15B . 0.99
C16 C17 . 1.467(17)
C16 H16A . 0.99
C16 H16B . 0.99
C17 H17A . 0.98
C17 H17B . 0.98
C17 H17C . 0.98
C15' C16' . 1.48(2)
C15' H15C . 0.99
C15' H15D . 0.99
C16' C17' . 1.473(14)
C16' H16C . 0.99
C16' H16D . 0.99
C17' H17D . 0.98
C17' H17E . 0.98
C17' H17F . 0.98
S1 C23 . 1.766(4)
S1 C33 . 1.796(6)
C33 C34 . 1.479(9)
C33 H33A . 0.99
C33 H33B . 0.99
C34 C35 . 1.748(11)
C34 H34A . 0.99
C34 H34B . 0.99
C35 H35A . 0.98
C35 H35B . 0.98
C35 H35C . 0.98
S1' C33' . 1.885(16)
S1' C23 . 1.921(6)
C33' C34' . 1.40(3)
C33' H33C . 0.99
C33' H33D . 0.99
C34' C35' . 1.767(15)
C34' H34C . 0.99
C34' H34D . 0.99
C35' H35D . 0.98
C35' H35E . 0.98
C35' H35F . 0.98
C13 C12 . 1.46(3)
C13 C14 . 1.49(3)
C13 H13A . 0.99
C13 H13B . 0.99
C14 H14A . 0.98
C14 H14B . 0.98
C14 H14C . 0.98
C13' C14' . 1.44(3)
C13' C12 . 1.58(2)
C13' H13C . 0.99
C13' H13D . 0.99
C14' H14D . 0.98
C14' H14E . 0.98
C14' H14F . 0.98
C1 C5 . 1.377(6)
C1 C2 . 1.424(7)
C1 Ru1 . 2.183(4)
C1 H1 . 0.95
C2 C3 . 1.410(7)
C2 Ru1 . 2.186(4)
C2 H2 . 0.95
S2 C21 . 1.773(3)
S2 C30 . 1.815(4)
C3 C4 . 1.379(6)
C3 Ru1 . 2.189(3)
C3 H3 . 0.95
S3 C25 . 1.797(3)
S3 C27 . 1.825(3)
S3 Ru1 . 2.3876(8)
C4 C5 . 1.407(5)
C4 Ru1 . 2.180(3)
C4 H4 . 0.95
S4 C9 . 1.796(3)
S4 C12 . 1.833(3)
S4 Ru1 . 2.3720(8)
C5 Ru1 . 2.184(3)
C5 H5 . 0.95
S5 C7 . 1.765(3)
S5 C18 . 1.814(5)
S5 C18' . 1.848(17)
C6 C11 . 1.387(5)
C6 C7 . 1.395(4)
C6 H6 . 0.95
C7 C8 . 1.403(4)
C8 C9 . 1.384(5)
C8 H8 . 0.95
C9 C10 . 1.395(4)
C10 C11 . 1.385(4)
C10 H10 . 0.95
C12 H12A . 0.99
C12 H12B . 0.99
C21 C22 . 1.382(5)
C21 C26 . 1.401(4)
C18 C19 . 1.465(8)
C18 H18A . 0.99
C18 H18B . 0.99
C19 C20 . 1.509(9)
C19 H19A . 0.99
C19 H19B . 0.99
C20 H20A . 0.98
C20 H20B . 0.98
C20 H20C . 0.98
C18' C19' . 1.417(19)
C18' H18C . 0.99
C18' H18D . 0.99
C19' C20' . 1.50(2)
C19' H19C . 0.99
C19' H19D . 0.99
C20' H20D . 0.98
C20' H20E . 0.98
C20' H20F . 0.98
C22 C23 . 1.394(5)
C22 H22 . 0.95
C23 C24 . 1.394(5)
C24 C25 . 1.379(5)
C24 H24 . 0.95
C25 C26 . 1.385(4)
C27 C28 . 1.508(5)
C27 H27A . 0.99
C27 H27B . 0.99
C26 H26 . 0.95
C28 C29 . 1.523(5)
C28 H28A . 0.99
C28 H28B . 0.99
C29 H29A . 0.98
C29 H29B . 0.98
C29 H29C . 0.98
C31 C32 . 1.509(6)
C31 C30 . 1.513(6)
C31 H31A . 0.99
C31 H31B . 0.99
C30 H30A . 0.99
C30 H30B . 0.99
C32 H32A . 0.98
C32 H32B . 0.98
C32 H32C . 0.98
P1 F3 . 1.426(11)
P1 F2 . 1.455(15)
P1 F6 . 1.484(8)
P1 F5 . 1.49(2)
P1 F4' . 1.511(16)
P1 F1 . 1.545(9)
P1 F4 . 1.67(2)
P1 F5' . 1.686(17)
P1 F6' . 1.692(8)
P1 F1' . 1.695(7)
P1 F3' . 1.697(7)
P1 F2' . 1.734(13)
F1 F6 . 1.34(2)
F2 F3 . 1.65(2)
