#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/94/2019446.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019446
loop_
_publ_author_name
'Zimmermann, Teresa K.'
'Haslinger, Stefan'
'Pöthig, Alexander'
'Kühn, Fritz E.'
_publ_section_title
;
 Structure and catalytic activity of the ruthenium(I) sawhorse-type
 complex [Ru₂{μ,η²-CF₃(CF₂)₅COO}₂(DMSO)₂(CO)₄]
;
_journal_coeditor_code           EG3153
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              384
_journal_page_last               387
_journal_paper_doi               10.1107/S2053229614006354
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ru2 (C7 F13 O2)2 (C2 H6 O S)2 (C O)4]'
_chemical_formula_moiety         'C22 H12 F26 O10 Ru2 S2'
_chemical_formula_structural     'Ru2 (CO)4 (CF3(CF2)5 COO)2 (C2 H6 O S)2'
_chemical_formula_sum            'C22 H12 F26 O10 Ru2 S2'
_chemical_formula_weight         1196.60
_chemical_name_systematic
;Di-μ-perfluoroheptanoato-κ⁴O:O'-bis[dicarbonyl(dimethyl
sulfoxide-κS)ruthenium(I)](Ru--Ru)
;
_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
_cell_angle_alpha                101.243(3)
_cell_angle_beta                 90.478(2)
_cell_angle_gamma                90.830(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3430(5)
_cell_length_b                   14.1199(8)
_cell_length_c                   25.3010(13)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.3901
_cell_measurement_theta_min      2.4387
_cell_volume                     3623.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
PLATON (Spek, 2009) and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and SHELXLE (Hübschle et al.,
2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω rotation'
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            86914
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         13225
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0170P)²+4.1637P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                11061
_reflns_number_total             13225
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3153sup1.cf
_cod_data_source_block           I
_cod_database_code               2019446
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ru Ru1 0.60216(2) 0.58258(2) 0.12074(2) 0.01270(10) Uani d . 1.000
Ru Ru2 0.64672(2) 0.39401(2) 0.11657(2) 0.01220(10) Uani d . 1.000
S S1 0.56564(6) 0.75348(5) 0.14932(3) 0.0179(2) Uani d . 1.000
S S2 0.68802(6) 0.23862(4) 0.13857(3) 0.0159(2) Uani d . 1.000
F F1 0.26700(14) 0.50776(12) 0.24491(6) 0.0297(5) Uani d . 1.000
F F5_a 0.2817(5) 0.5917(4) 0.3605(3) 0.0310(14) Uani . . 0.628(8)
F F2 0.41797(16) 0.43090(11) 0.27899(6) 0.0278(5) Uani d . 1.000
F F6_a 0.4706(6) 0.5327(3) 0.3734(5) 0.0292(16) Uani . . 0.628(8)
F F3 0.37259(15) 0.67473(10) 0.27848(6) 0.0267(5) Uani d D 1.000
F F7_a 0.4076(5) 0.6868(2) 0.44466(13) 0.0322(13) Uani . . 0.628(8)
F F4 0.56105(14) 0.61608(11) 0.29221(6) 0.0248(5) Uani d D 1.000
F F8_a 0.5782(4) 0.7042(3) 0.39778(19) 0.0319(15) Uani . . 0.628(8)
F F9_a 0.4685(15) 0.8273(10) 0.3489(8) 0.038(3) Uani . . 0.628(8)
F F10_a 0.2751(5) 0.7906(4) 0.37161(18) 0.0407(16) Uani . . 0.628(8)
F F11_a 0.3258(6) 0.8671(5) 0.4740(3) 0.062(2) Uani . . 0.628(8)
F F12_a 0.5273(4) 0.8850(3) 0.45917(15) 0.0478(14) Uani . . 0.628(8)
F F13_a 0.3831(7) 0.9637(3) 0.42456(19) 0.068(2) Uani . . 0.628(8)
F F14 1.00533(14) 0.54337(11) 0.23500(6) 0.0226(5) Uani d . 1.000
F F15 0.86255(15) 0.64368(10) 0.27606(6) 0.0234(5) Uani d . 1.000
F F16 0.72683(14) 0.46325(11) 0.29010(6) 0.0225(5) Uani d . 1.000
F F17 0.91623(15) 0.39990(10) 0.27240(6) 0.0242(5) Uani d . 1.000
F F18 0.81325(16) 0.58954(11) 0.37173(6) 0.0293(6) Uani d . 1.000
F F19 1.01409(16) 0.56885(13) 0.34746(7) 0.0352(6) Uani d . 1.000
F F20 1.02140(16) 0.39698(14) 0.37010(7) 0.0417(7) Uani d . 1.000
F F21 0.94700(18) 0.50438(13) 0.43611(7) 0.0404(7) Uani d . 1.000
F F22 0.69452(16) 0.43283(12) 0.39924(7) 0.0328(6) Uani d . 1.000
F F23 0.79316(18) 0.31420(12) 0.34837(6) 0.0363(6) Uani d . 1.000
F F24 0.8010(2) 0.39196(13) 0.48775(7) 0.0501(7) Uani d . 1.000
F F25 0.7261(2) 0.26216(13) 0.43748(8) 0.0511(8) Uani d . 1.000
F F26 0.9311(2) 0.29041(14) 0.44228(8) 0.0516(8) Uani d . 1.000
O O1 0.45599(16) 0.56635(12) 0.17825(7) 0.0161(6) Uani d . 1.000
O O2 0.53618(16) 0.42348(12) 0.18871(7) 0.0145(5) Uani d . 1.000
O O3 0.72314(16) 0.59471(12) 0.19014(7) 0.0149(5) Uani d . 1.000
O O4 0.80192(16) 0.44397(12) 0.17269(7) 0.0163(6) Uani d . 1.000
O O5 0.81244(19) 0.59689(14) 0.04123(8) 0.0295(7) Uani d . 1.000
O O6 0.82802(19) 0.36050(14) 0.02313(8) 0.0269(7) Uani d . 1.000
O O7 0.40063(18) 0.55926(14) 0.03337(7) 0.0243(7) Uani d . 1.000
O O8 0.42844(18) 0.33223(14) 0.03798(8) 0.0267(7) Uani d . 1.000
O O9 0.43004(17) 0.78509(13) 0.15173(8) 0.0272(7) Uani d . 1.000
O O10 0.82475(17) 0.20993(13) 0.14008(8) 0.0252(6) Uani d . 1.000
C C1 0.4699(2) 0.49679(18) 0.20175(10) 0.0143(8) Uani d . 1.000
C C5_a 0.4482(5) 0.7009(3) 0.39626(17) 0.0200(17) Uani . . 0.628(8)
C C2 0.3955(2) 0.50655(17) 0.25538(11) 0.0184(8) Uani d D 1.000
C C6_a 0.3983(8) 0.8003(6) 0.3881(3) 0.031(3) Uani . . 0.628(8)
C C3 0.4322(2) 0.60135(19) 0.29515(11) 0.0180(8) Uani d . 1.000
C C4 0.3989(3) 0.6056(2) 0.35480(12) 0.0258(10) Uani d . 1.000
C C7 0.4160(4) 0.8799(2) 0.43693(14) 0.0427(14) Uani d . 1.000
C C8 0.7929(2) 0.52813(18) 0.19907(10) 0.0143(8) Uani d . 1.000
C C9 0.8796(2) 0.55198(18) 0.25015(11) 0.0169(8) Uani d . 1.000
C C10 0.8550(2) 0.48343(18) 0.29027(10) 0.0168(8) Uani d . 1.000
C C11 0.8985(3) 0.5238(2) 0.34888(11) 0.0215(9) Uani d . 1.000
C C12 0.9181(3) 0.4503(2) 0.38693(11) 0.0269(10) Uani d . 1.000
C C13 0.8044(3) 0.3824(2) 0.39324(12) 0.0266(10) Uani d . 1.000
C C14 0.8165(4) 0.3308(2) 0.44152(13) 0.0379(11) Uani d . 1.000
C C15 0.7335(3) 0.59113(19) 0.07179(11) 0.0192(9) Uani d . 1.000
C C16 0.7565(3) 0.37436(18) 0.05813(11) 0.0174(9) Uani d . 1.000
C C17 0.4810(3) 0.56787(18) 0.06541(11) 0.0170(8) Uani d . 1.000
C C18 0.5095(3) 0.35627(18) 0.06906(11) 0.0167(8) Uani d . 1.000
C C19 0.6536(3) 0.8229(2) 0.11006(15) 0.0439(13) Uani d . 1.000
C C20 0.6392(3) 0.7975(2) 0.21298(13) 0.0350(11) Uani d . 1.000
C C21 0.6001(3) 0.14406(19) 0.09581(13) 0.0330(10) Uani d . 1.000
C C22 0.6163(3) 0.2312(2) 0.20082(12) 0.0308(11) Uani d . 1.000
F F8A_b 0.2484(7) 0.7408(7) 0.3679(3) 0.038(3) Uani . . 0.372(8)
F F9A_b 0.5670(7) 0.7473(7) 0.4160(4) 0.042(3) Uani . . 0.372(8)
F F10A_b 0.491(2) 0.8055(16) 0.3492(12) 0.038(5) Uani . . 0.372(8)
F F11A_b 0.3899(13) 0.8625(8) 0.4838(4) 0.063(4) Uani . . 0.372(8)
F F12A_b 0.5264(7) 0.9367(7) 0.4407(4) 0.074(3) Uani . . 0.372(8)
F F13A_b 0.3320(9) 0.9220(7) 0.4152(4) 0.066(3) Uani . . 0.372(8)
C C5A_b 0.3558(11) 0.7065(4) 0.3890(3) 0.033(4) Uani . . 0.372(8)
C C6A_b 0.4572(14) 0.7817(9) 0.3953(5) 0.034(4) Uani . . 0.372(8)
F F7A_b 0.3263(10) 0.6867(5) 0.4374(3) 0.046(3) Uani . . 0.372(8)
F F5A_b 0.2711(8) 0.5523(6) 0.3523(5) 0.030(3) Uani . . 0.372(8)
F F6A_b 0.4748(8) 0.5635(6) 0.3763(8) 0.025(3) Uani . . 0.372(8)
Ru Ru3 1.14814(2) 0.07387(2) 0.11504(2) 0.01180(10) Uani d . 1.000
Ru Ru4 1.11084(2) -0.11282(2) 0.12081(2) 0.01230(10) Uani d . 1.000
S S3 1.18730(6) 0.24686(4) 0.13675(3) 0.0148(2) Uani d . 1.000
S S4 1.07349(6) -0.26119(4) 0.15343(3) 0.0155(2) Uani d . 1.000
F F27 0.76121(14) 0.04046(11) 0.23580(6) 0.0259(5) Uani d . 1.000
F F28 0.90667(15) 0.14613(10) 0.27437(6) 0.0269(5) Uani d . 1.000
F F29 0.86243(15) -0.09899(10) 0.27480(6) 0.0234(5) Uani d . 1.000
F F30 1.04475(14) -0.02140(11) 0.29587(6) 0.0231(5) Uani d . 1.000
F F31 0.94656(19) 0.09898(12) 0.37466(7) 0.0395(6) Uani d . 1.000
F F32 0.74883(17) 0.06624(13) 0.34568(7) 0.0420(7) Uani d . 1.000
F F33 0.74842(17) -0.10568(14) 0.36849(7) 0.0421(7) Uani d . 1.000
F F34 0.8105(2) 0.00699(14) 0.43595(7) 0.0483(7) Uani d . 1.000
F F35 0.98641(18) -0.17171(13) 0.35359(7) 0.0398(7) Uani d . 1.000
F F36 1.06813(18) -0.04878(14) 0.40987(7) 0.0449(7) Uani d . 1.000
F F37 1.0422(2) -0.22266(18) 0.44463(9) 0.0710(10) Uani d . 1.000
F F38 0.8373(2) -0.21276(14) 0.43900(8) 0.0560(8) Uani d . 1.000
F F39 0.9453(2) -0.10335(15) 0.49203(7) 0.0633(9) Uani d . 1.000
F F40 1.34747(15) -0.03819(10) 0.28313(6) 0.0234(5) Uani d . 1.000
F F41 1.49772(14) 0.03320(10) 0.24442(6) 0.0234(5) Uani d . 1.000
F F42 1.38693(15) 0.20034(10) 0.26741(6) 0.0221(5) Uani d . 1.000
F F43 1.19998(14) 0.13640(10) 0.28134(6) 0.0219(5) Uani d . 1.000
F F44 1.27356(16) 0.09557(11) 0.37188(6) 0.0294(6) Uani d . 1.000
F F45 1.47816(15) 0.11555(11) 0.35620(6) 0.0308(6) Uani d . 1.000
F F46 1.25369(16) 0.29611(11) 0.35424(6) 0.0285(5) Uani d . 1.000
F F47 1.46200(16) 0.30010(11) 0.36740(6) 0.0313(6) Uani d . 1.000
F F48 1.20619(18) 0.24864(13) 0.44652(7) 0.0411(7) Uani d . 1.000
F F49 1.40812(19) 0.21463(13) 0.45933(7) 0.0429(7) Uani d . 1.000
F F50 1.3125(2) 0.38584(13) 0.51804(7) 0.0486(7) Uani d . 1.000
F F51 1.2894(2) 0.43735(13) 0.44387(7) 0.0545(8) Uani d . 1.000
F F52 1.4769(2) 0.40003(15) 0.46927(8) 0.0601(8) Uani d . 1.000
O O11 1.03706(16) 0.09262(12) 0.18707(7) 0.0141(5) Uani d . 1.000
O O12 0.96046(16) -0.06006(12) 0.17643(7) 0.0164(6) Uani d . 1.000
O O13 1.30604(16) 0.06924(12) 0.17059(7) 0.0159(6) Uani d . 1.000
O O14 1.22650(16) -0.06841(11) 0.19155(7) 0.0139(5) Uani d . 1.000
O O15 1.31790(18) 0.04632(14) 0.01768(8) 0.0264(7) Uani d . 1.000
O O16 1.32611(19) -0.17312(14) 0.04322(8) 0.0284(7) Uani d . 1.000
O O17 0.91459(18) 0.06657(13) 0.04345(7) 0.0229(6) Uani d . 1.000
O O18 0.92277(19) -0.16774(14) 0.02908(8) 0.0284(7) Uani d . 1.000
O O19 1.32438(17) 0.27913(13) 0.14241(7) 0.0229(6) Uani d . 1.000
O O20 0.93693(17) -0.29231(13) 0.15567(8) 0.0246(6) Uani d . 1.000
C C23 0.9700(2) 0.02632(18) 0.19955(10) 0.0141(8) Uani d . 1.000
C C24 0.8880(2) 0.05284(18) 0.25063(11) 0.0183(8) Uani d . 1.000
C C25 0.9155(2) -0.01085(18) 0.29277(11) 0.0183(8) Uani d . 1.000
C C26 0.8659(3) 0.0282(2) 0.35017(11) 0.0269(10) Uani d . 1.000
C C27 0.8467(3) -0.0454(2) 0.38809(12) 0.0316(11) Uani d . 1.000
C C28 0.9631(3) -0.1064(2) 0.39848(12) 0.0333(11) Uani d . 1.000
C C29 0.9457(4) -0.1618(3) 0.44528(13) 0.0423(14) Uani d . 1.000
C C30 1.2936(2) 0.00720(18) 0.19966(10) 0.0139(8) Uani d . 1.000
C C31 1.3693(2) 0.03029(18) 0.25378(11) 0.0168(8) Uani d . 1.000
C C32 1.3290(2) 0.12926(18) 0.28744(11) 0.0169(8) Uani d . 1.000
C C33 1.3587(3) 0.14722(19) 0.34863(11) 0.0203(9) Uani d . 1.000
C C34 1.3511(3) 0.25529(19) 0.37658(11) 0.0214(9) Uani d . 1.000
C C35 1.3293(3) 0.2719(2) 0.43778(12) 0.0268(10) Uani d . 1.000
C C36 1.3533(3) 0.3766(2) 0.46768(12) 0.0363(11) Uani d . 1.000
C C37 1.2519(3) 0.05578(18) 0.05464(11) 0.0161(8) Uani d . 1.000
C C38 1.2454(3) -0.15058(18) 0.07394(11) 0.0178(8) Uani d . 1.000
C C39 1.0037(3) 0.07068(17) 0.07090(10) 0.0152(8) Uani d . 1.000
C C40 0.9971(3) -0.14638(18) 0.06355(11) 0.0165(8) Uani d . 1.000
C C41 1.1103(3) 0.30870(19) 0.09078(12) 0.0276(10) Uani d . 1.000
C C42 1.1055(3) 0.29945(19) 0.19636(11) 0.0228(9) Uani d . 1.000
C C43 1.1620(3) -0.35975(19) 0.11754(12) 0.0298(10) Uani d . 1.000
C C44 1.1455(3) -0.2523(2) 0.21816(11) 0.0242(9) Uani d . 1.000
H H21C 0.63020 0.13830 0.05870 0.0490 Uiso c RU 1.000
H H22A 0.52420 0.24620 0.19950 0.0460 Uiso c RU 1.000
H H22B 0.65900 0.27760 0.22980 0.0460 Uiso c RU 1.000
H H22C 0.62580 0.16570 0.20780 0.0460 Uiso c RU 1.000
H H19A 0.62440 0.80570 0.07240 0.0660 Uiso c RU 1.000
H H19B 0.74610 0.80970 0.11230 0.0660 Uiso c RU 1.000
H H19C 0.63910 0.89170 0.12380 0.0660 Uiso c RU 1.000
H H20A 0.73130 0.78200 0.21140 0.0530 Uiso c RU 1.000
H H20B 0.59740 0.76730 0.24030 0.0530 Uiso c RU 1.000
H H20C 0.62960 0.86770 0.22250 0.0530 Uiso c RU 1.000
H H21A 0.50770 0.15870 0.09730 0.0490 Uiso c RU 1.000
H H21B 0.61400 0.08310 0.10790 0.0490 Uiso c RU 1.000
H H41A 1.14840 0.28930 0.05500 0.0410 Uiso c RU 1.000
H H41B 1.12220 0.37850 0.10320 0.0410 Uiso c RU 1.000
H H41C 1.01770 0.29240 0.08870 0.0410 Uiso c RU 1.000
H H42A 1.11850 0.36970 0.20330 0.0340 Uiso c RU 1.000
H H42B 1.13990 0.27380 0.22680 0.0340 Uiso c RU 1.000
H H42C 1.01290 0.28400 0.19200 0.0340 Uiso c RU 1.000
H H43A 1.13340 -0.37380 0.07980 0.0450 Uiso c RU 1.000
H H43B 1.14700 -0.41670 0.13350 0.0450 Uiso c RU 1.000
H H43C 1.25450 -0.34310 0.11950 0.0450 Uiso c RU 1.000
H H44A 1.13460 -0.31390 0.23000 0.0360 Uiso c RU 1.000
H H44B 1.10370 -0.20110 0.24380 0.0360 Uiso c RU 1.000
H H44C 1.23780 -0.23690 0.21640 0.0360 Uiso c RU 1.000
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'
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_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru2 Ru1 S1 . . . 165.14(3) yes
Ru2 Ru1 O1 . . . 85.57(5) no
Ru2 Ru1 O3 . . . 81.03(5) yes
Ru2 Ru1 C15 . . . 91.69(9) no
Ru2 Ru1 C17 . . . 97.51(8) no
S1 Ru1 O1 . . . 84.66(5) no
S1 Ru1 O3 . . . 86.48(5) no
S1 Ru1 C15 . . . 97.79(9) no
S1 Ru1 C17 . . . 93.93(8) no
O1 Ru1 O3 . . . 81.58(7) yes
O1 Ru1 C15 . . . 176.98(10) no
O1 Ru1 C17 . . . 91.58(10) yes
O3 Ru1 C15 . . . 96.76(10) yes
O3 Ru1 C17 . . . 173.08(10) no
C15 Ru1 C17 . . . 90.03(13) yes
Ru1 Ru2 S2 . . . 164.70(3) yes
Ru1 Ru2 O2 . . . 80.73(5) no
Ru1 Ru2 O4 . . . 85.21(5) yes
Ru1 Ru2 C16 . . . 98.04(8) no
Ru1 Ru2 C18 . . . 92.40(8) no
S2 Ru2 O2 . . . 86.55(5) no
S2 Ru2 O4 . . . 84.54(5) no
S2 Ru2 C16 . . . 93.78(8) no
S2 Ru2 C18 . . . 97.63(8) no
O2 Ru2 O4 . . . 81.56(7) yes
O2 Ru2 C16 . . . 174.25(10) no
O2 Ru2 C18 . . . 97.19(10) yes
O4 Ru2 C16 . . . 92.75(10) yes
O4 Ru2 C18 . . . 177.44(10) no
C16 Ru2 C18 . . . 88.47(13) yes
O13 Ru3 C37 . . . 94.49(10) no
O13 Ru3 C39 . . . 174.63(10) no
C37 Ru3 C39 . . . 89.47(13) no
S3 Ru3 O13 . . . 84.05(5) no
Ru4 Ru3 S3 . . . 164.05(3) no
Ru4 Ru3 O11 . . . 80.94(5) no
Ru4 Ru3 O13 . . . 84.70(5) no
Ru4 Ru3 C37 . . . 98.17(8) no
Ru4 Ru3 C39 . . . 91.15(8) no
S3 Ru3 O11 . . . 86.41(5) no
O11 Ru3 O13 . . . 82.52(7) no
S3 Ru3 C37 . . . 93.95(8) no
S3 Ru3 C39 . . . 99.33(8) no
O11 Ru3 C37 . . . 176.94(10) no
O11 Ru3 C39 . . . 93.48(10) no
Ru3 Ru4 S4 . . . 163.46(3) no
O14 Ru4 C40 . . . 174.39(10) no
C38 Ru4 C40 . . . 88.68(13) no
S4 Ru4 C38 . . . 99.90(8) no
Ru3 Ru4 O12 . . . 84.99(5) no
Ru3 Ru4 O14 . . . 80.98(5) no
Ru3 Ru4 C38 . . . 91.68(8) no
Ru3 Ru4 C40 . . . 98.23(8) no
S4 Ru4 O12 . . . 83.07(5) no
S4 Ru4 O14 . . . 85.90(5) no
O12 Ru4 C38 . . . 176.35(10) no
S4 Ru4 C40 . . . 93.84(8) no
O12 Ru4 O14 . . . 81.15(7) no
O12 Ru4 C40 . . . 93.25(10) no
O14 Ru4 C38 . . . 96.89(10) no
Ru1 S1 C20 . . . 110.65(10) no
Ru1 S1 O9 . . . 117.00(8) no
Ru1 S1 C19 . . . 111.89(11) no
C19 S1 C20 . . . 99.36(15) no
O9 S1 C19 . . . 108.31(13) no
O9 S1 C20 . . . 108.12(13) no
O10 S2 C21 . . . 108.32(13) no
Ru2 S2 O10 . . . 116.95(8) no
Ru2 S2 C21 . . . 112.04(10) no
Ru2 S2 C22 . . . 109.90(10) no
O10 S2 C22 . . . 108.79(13) no
C21 S2 C22 . . . 99.37(14) no
Ru3 S3 O19 . . . 116.29(8) no
Ru3 S3 C41 . . . 112.73(10) no
Ru3 S3 C42 . . . 110.79(10) no
O19 S3 C41 . . . 108.12(13) no
O19 S3 C42 . . . 108.35(13) no
C41 S3 C42 . . . 99.13(14) no
Ru4 S4 O20 . . . 116.02(8) no
Ru4 S4 C43 . . . 112.90(10) no
O20 S4 C43 . . . 108.41(13) no
O20 S4 C44 . . . 108.89(13) no
C43 S4 C44 . . . 99.25(14) no
Ru4 S4 C44 . . . 110.03(10) no
Ru1 O1 C1 . . . 115.61(15) no
Ru2 O2 C1 . . . 123.30(16) no
Ru1 O3 C8 . . . 123.30(16) no
Ru2 O4 C8 . . . 116.06(15) no
Ru3 O11 C23 . . . 122.72(16) no
Ru4 O12 C23 . . . 116.39(15) no
Ru3 O13 C30 . . . 114.98(14) no
Ru4 O14 C30 . . . 122.65(16) no
O1 C1 O2 . . . 129.3(2) no
O1 C1 C2 . . . 114.2(2) no
O2 C1 C2 . . . 116.5(2) no
C1 C2 C3 . . . 111.83(19) no
F1 C2 C3 . . . 107.89(18) no
F1 C2 F2 . . . 107.79(19) no
F1 C2 C1 . . . 109.0(2) no
F2 C2 C1 . . . 110.82(19) no
F2 C2 C3 . . . 109.3(2) no
F4 C3 C2 . . . 108.09(19) no
F3 C3 C4 . . . 108.2(2) no
C2 C3 C4 . . . 116.5(2) no
F3 C3 F4 . . . 107.8(2) no
F4 C3 C4 . . . 107.8(2) no
F3 C3 C2 . . . 108.1(2) no
C3 C4 C5 . . 1_565 115.9(3) no
F5A C4 C3 1_455 . . 103.7(5) no
F6 C4 C3 1_565 . . 107.9(5) no
F6A C4 C5A 1_455 . 1_455 115.2(9) no
F5 C4 F6 1_565 . 1_565 109.6(4) no
F6A C4 C3 1_455 . . 111.6(9) no
C3 C4 C5A . . 1_455 117.5(3) no
F6 C4 C5 1_565 . 1_565 101.1(5) no
F5A C4 F6A 1_455 . 1_455 107.9(6) no
F5A C4 C5A 1_455 . 1_455 98.7(6) no
F5 C4 C3 1_565 . . 111.4(4) no
F5 C4 C5 1_565 . 1_565 110.3(4) no
F8 C5 C6 1_565 1_565 1_565 108.7(5) no
C4 C5 C6 . 1_565 1_565 118.2(4) no
F7 C5 F8 1_565 1_565 1_565 107.5(4) no
F8 C5 C4 1_565 1_565 . 109.7(4) no
F7 C5 C4 1_565 1_565 . 104.1(3) no
F7 C5 C6 1_565 1_565 1_565 108.0(4) no
C4 C5A C6A . 1_455 1_455 113.8(9) no
F7A C5A C4 1_455 1_455 . 104.0(5) no
F8A C5A C4 1_455 1_455 . 112.3(7) no
F7A C5A F8A 1_455 1_455 1_455 108.7(9) no
F7A C5A C6A 1_455 1_455 1_455 109.8(8) no
F8A C5A C6A 1_455 1_455 1_455 108.2(8) no
F10 C6 C7 1_565 1_565 . 111.7(6) no
C5 C6 C7 1_565 1_565 . 113.8(5) no
F10 C6 C5 1_565 1_565 1_565 109.2(6) no
F9 C6 C7 1_565 1_565 . 106.0(9) no
F9 C6 C5 1_565 1_565 1_565 107.8(8) no
F9 C6 F10 1_565 1_565 1_565 108.1(9) no
F9A C6A F10A 1_455 1_455 1_455 106.4(14) no
F9A C6A C5A 1_455 1_455 1_455 108.7(10) no
F10A C6A C5A 1_455 1_455 1_455 113.3(14) no
C5A C6A C7 1_455 1_455 . 112.3(9) no
F9A C6A C7 1_455 1_455 . 107.6(9) no
F10A C6A C7 1_455 1_455 . 108.3(13) no
F12 C7 F13 1_565 . 1_565 111.6(4) no
F11 C7 F12 1_565 . 1_565 108.6(4) no
F12 C7 C6 1_565 . 1_565 115.1(4) no
F13 C7 C6 1_565 . 1_565 109.6(4) no
F11A C7 F12A 1_455 . 1_455 109.0(7) no
F12A C7 C6A 1_455 . 1_455 103.0(7) no
F13A C7 C6A 1_455 . 1_455 109.2(7) no
F12A C7 F13A 1_455 . 1_455 106.5(6) no
F11A C7 C6A 1_455 . 1_455 111.3(7) no
F11 C7 F13 1_565 . 1_565 102.8(5) no
F11 C7 C6 1_565 . 1_565 108.3(5) no
F11A C7 F13A 1_455 . 1_455 116.8(8) no
O3 C8 C9 . . . 116.0(2) no
O3 C8 O4 . . . 129.0(2) no
O4 C8 C9 . . . 115.0(2) no
F14 C9 C8 . . . 108.6(2) no
C8 C9 C10 . . . 113.15(19) no
F14 C9 F15 . . . 107.75(19) no
F15 C9 C8 . . . 110.72(19) no
F15 C9 C10 . . . 108.7(2) no
F14 C9 C10 . . . 107.78(18) no
F16 C10 C11 . . . 108.3(2) no
F17 C10 C9 . . . 108.61(19) no
C9 C10 C11 . . . 115.0(2) no
F16 C10 F17 . . . 107.67(19) no
F16 C10 C9 . . . 108.21(18) no
F17 C10 C11 . . . 108.8(2) no
F18 C11 C10 . . . 108.8(2) no
F18 C11 C12 . . . 108.2(2) no
F18 C11 F19 . . . 108.2(2) no
C10 C11 C12 . . . 117.7(2) no
F19 C11 C10 . . . 107.9(2) no
F19 C11 C12 . . . 105.8(2) no
F21 C12 C11 . . . 105.7(2) no
F20 C12 F21 . . . 107.9(2) no
C11 C12 C13 . . . 117.8(2) no
F20 C12 C11 . . . 108.2(2) no
F21 C12 C13 . . . 108.1(2) no
F20 C12 C13 . . . 108.8(2) no
F23 C13 C14 . . . 107.7(2) no
C12 C13 C14 . . . 114.9(3) no
F23 C13 C12 . . . 108.9(2) no
F22 C13 C12 . . . 109.4(2) no
F22 C13 C14 . . . 107.5(3) no
F22 C13 F23 . . . 108.3(2) no
F24 C14 F25 . . . 108.3(3) no
F24 C14 F26 . . . 108.7(3) no
F26 C14 C13 . . . 110.8(3) no
F24 C14 C13 . . . 111.1(2) no
F25 C14 F26 . . . 108.4(2) no
F25 C14 C13 . . . 109.5(3) no
Ru1 C15 O5 . . . 178.8(3) no
Ru2 C16 O6 . . . 177.2(3) no
Ru1 C17 O7 . . . 176.1(3) no
Ru2 C18 O8 . . . 177.1(3) no
H19B C19 H19C . . . 109.00 no
S1 C19 H19B . . . 110.00 no
S1 C19 H19A . . . 110.00 no
H19A C19 H19C . . . 110.00 no
S1 C19 H19C . . . 109.00 no
H19A C19 H19B . . . 109.00 no
S1 C20 H20C . . . 109.00 no
S1 C20 H20B . . . 110.00 no
S1 C20 H20A . . . 110.00 no
H20A C20 H20B . . . 110.00 no
H20A C20 H20C . . . 109.00 no
H20B C20 H20C . . . 109.00 no
S2 C21 H21A . . . 109.00 no
S2 C21 H21B . . . 109.00 no
S2 C21 H21C . . . 109.00 no
H21A C21 H21B . . . 109.00 no
H21A C21 H21C . . . 110.00 no
H21B C21 H21C . . . 110.00 no
S2 C22 H22A . . . 110.00 no
S2 C22 H22B . . . 110.00 no
S2 C22 H22C . . . 110.00 no
H22A C22 H22B . . . 109.00 no
H22A C22 H22C . . . 109.00 no
H22B C22 H22C . . . 109.00 no
O11 C23 O12 . . . 128.9(2) no
O11 C23 C24 . . . 116.6(2) no
O12 C23 C24 . . . 114.5(2) no
F27 C24 F28 . . . 107.77(19) no
F27 C24 C23 . . . 108.1(2) no
F27 C24 C25 . . . 107.93(19) no
F28 C24 C23 . . . 111.1(2) no
F28 C24 C25 . . . 108.5(2) no
C23 C24 C25 . . . 113.2(2) no
F29 C25 F30 . . . 107.61(19) no
F29 C25 C24 . . . 108.5(2) no
F29 C25 C26 . . . 108.6(2) no
F30 C25 C24 . . . 108.05(19) no
F30 C25 C26 . . . 108.1(2) no
C24 C25 C26 . . . 115.7(2) no
F31 C26 F32 . . . 108.3(2) no
F31 C26 C25 . . . 108.8(2) no
F31 C26 C27 . . . 108.4(2) no
F32 C26 C25 . . . 108.0(2) no
F32 C26 C27 . . . 105.4(2) no
C25 C26 C27 . . . 117.6(2) no
F33 C27 F34 . . . 108.1(2) no
F33 C27 C26 . . . 108.4(2) no
F33 C27 C28 . . . 108.3(2) no
F34 C27 C26 . . . 105.9(2) no
F34 C27 C28 . . . 107.7(2) no
C26 C27 C28 . . . 118.1(3) no
F35 C28 F36 . . . 108.2(2) no
F35 C28 C27 . . . 109.0(2) no
F35 C28 C29 . . . 107.6(2) no
F36 C28 C27 . . . 109.3(2) no
F36 C28 C29 . . . 107.6(3) no
C27 C28 C29 . . . 114.9(3) no
F37 C29 F38 . . . 107.7(3) no
F37 C29 F39 . . . 108.7(3) no
F37 C29 C28 . . . 109.0(3) no
F38 C29 F39 . . . 109.1(3) no
F38 C29 C28 . . . 110.5(3) no
F39 C29 C28 . . . 111.8(3) no
O13 C30 O14 . . . 129.0(2) no
O13 C30 C31 . . . 114.8(2) no
O14 C30 C31 . . . 116.1(2) no
F40 C31 F41 . . . 107.77(19) no
F40 C31 C30 . . . 111.0(2) no
F40 C31 C32 . . . 108.5(2) no
F41 C31 C30 . . . 109.9(2) no
F41 C31 C32 . . . 108.81(19) no
C30 C31 C32 . . . 110.81(19) no
F42 C32 F43 . . . 108.2(2) no
F42 C32 C31 . . . 109.0(2) no
F42 C32 C33 . . . 107.8(2) no
F43 C32 C31 . . . 107.43(19) no
F43 C32 C33 . . . 107.4(2) no
C31 C32 C33 . . . 116.7(2) no
F44 C33 F45 . . . 108.3(2) no
F44 C33 C32 . . . 108.6(2) no
F44 C33 C34 . . . 108.9(2) no
F45 C33 C32 . . . 108.8(2) no
F45 C33 C34 . . . 108.8(2) no
C32 C33 C34 . . . 113.4(2) no
F46 C34 F47 . . . 108.1(2) no
F46 C34 C33 . . . 108.9(2) no
F46 C34 C35 . . . 108.2(2) no
F47 C34 C33 . . . 108.4(2) no
F47 C34 C35 . . . 108.8(2) no
C33 C34 C35 . . . 114.3(2) no
F48 C35 F49 . . . 109.1(2) no
F48 C35 C34 . . . 108.7(2) no
F48 C35 C36 . . . 107.3(2) no
F49 C35 C34 . . . 109.1(2) no
F49 C35 C36 . . . 108.0(2) no
C34 C35 C36 . . . 114.5(2) no
F50 C36 F51 . . . 108.7(2) no
F50 C36 F52 . . . 108.1(2) no
F50 C36 C35 . . . 109.3(2) no
F51 C36 F52 . . . 108.8(2) no
F51 C36 C35 . . . 110.5(2) no
F52 C36 C35 . . . 111.5(2) no
Ru3 C37 O15 . . . 178.5(2) no
Ru4 C38 O16 . . . 177.3(2) no
Ru3 C39 O17 . . . 178.5(2) no
Ru4 C40 O18 . . . 177.6(3) no
S3 C41 H41A . . . 110.00 no
S3 C41 H41B . . . 109.00 no
S3 C41 H41C . . . 109.00 no
H41A C41 H41B . . . 109.00 no
H41A C41 H41C . . . 109.00 no
H41B C41 H41C . . . 109.00 no
S3 C42 H42A . . . 110.00 no
S3 C42 H42B . . . 109.00 no
S3 C42 H42C . . . 110.00 no
H42A C42 H42B . . . 109.00 no
H42A C42 H42C . . . 109.00 no
H42B C42 H42C . . . 109.00 no
S4 C43 H43A . . . 109.00 no
S4 C43 H43B . . . 110.00 no
S4 C43 H43C . . . 110.00 no
H43A C43 H43B . . . 109.00 no
H43A C43 H43C . . . 109.00 no
H43B C43 H43C . . . 109.00 no
S4 C44 H44A . . . 109.00 no
S4 C44 H44B . . . 109.00 no
S4 C44 H44C . . . 110.00 no
H44A C44 H44B . . . 110.00 no
H44A C44 H44C . . . 110.00 no
H44B C44 H44C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Ru2 . . 2.6907(4) yes
Ru1 S1 . . 2.4164(8) yes
Ru1 O1 . . 2.1476(17) yes
Ru1 O3 . . 2.1256(18) yes
Ru1 C15 . . 1.864(3) yes
Ru1 C17 . . 1.850(3) yes
Ru2 S2 . . 2.4095(7) yes
Ru2 O2 . . 2.1364(18) yes
Ru2 O4 . . 2.1515(17) yes
Ru2 C16 . . 1.852(3) yes
Ru2 C18 . . 1.856(3) yes
Ru3 O11 . . 2.1370(18) no
Ru3 O13 . . 2.1558(17) no
Ru3 C37 . . 1.854(3) no
Ru3 C39 . . 1.853(3) no
Ru3 S3 . . 2.4242(7) no
Ru3 Ru4 . . 2.6908(4) no
Ru4 O12 . . 2.1484(17) no
Ru4 S4 . . 2.4239(7) no
Ru4 C40 . . 1.843(3) no
Ru4 O14 . . 2.1290(18) no
Ru4 C38 . . 1.852(3) no
S1 C19 . . 1.773(3) no
S1 O9 . . 1.4761(19) yes
S1 C20 . . 1.771(3) no
S2 O10 . . 1.4789(19) yes
S2 C21 . . 1.779(3) no
S2 C22 . . 1.767(3) no
S3 O19 . . 1.4801(19) no
S3 C42 . . 1.773(3) no
S3 C41 . . 1.775(3) no
S4 O20 . . 1.4780(19) no
S4 C43 . . 1.777(3) no
S4 C44 . . 1.775(3) no
F1 C2 . . 1.354(3) no
F2 C2 . . 1.344(3) no
F3 C3 . . 1.348(3) no
F4 C3 . . 1.351(3) no
F5 C4 1_565 . 1.239(6) no
F5A C4 1_455 . 1.506(9) no
F6 C4 1_565 . 1.427(7) no
F6A C4 1_455 . 1.182(12) no
F7 C5 1_565 1_565 1.348(6) no
F7A C5A 1_455 1_455 1.345(11) no
F8 C5 1_565 1_565 1.345(7) no
F8A C5A 1_455 1_455 1.364(13) no
F9 C6 1_565 1_565 1.345(19) no
F9A C6A 1_455 1_455 1.380(16) no
F10 C6 1_565 1_565 1.334(10) no
F10A C6A 1_455 1_455 1.32(3) no
F11 C7 1_565 . 1.363(8) no
F11A C7 1_455 . 1.287(11) no
F12 C7 1_565 . 1.272(6) no
F12A C7 1_455 . 1.378(9) no
F13 C7 1_565 . 1.330(6) no
F13A C7 1_455 . 1.243(10) no
F14 C9 . . 1.359(3) no
F15 C9 . . 1.347(3) no
F16 C10 . . 1.352(3) no
F17 C10 . . 1.347(3) no
F18 C11 . . 1.340(3) no
F19 C11 . . 1.350(3) no
F20 C12 . . 1.340(3) no
F21 C12 . . 1.356(3) no
F22 C13 . . 1.344(3) no
F23 C13 . . 1.341(3) no
F24 C14 . . 1.324(4) no
F25 C14 . . 1.326(4) no
F26 C14 . . 1.324(4) no
F27 C24 . . 1.360(3) no
F28 C24 . . 1.347(3) no
F29 C25 . . 1.346(3) no
F30 C25 . . 1.351(3) no
F31 C26 . . 1.343(3) no
F32 C26 . . 1.345(4) no
F33 C27 . . 1.344(4) no
F34 C27 . . 1.349(3) no
F35 C28 . . 1.342(3) no
F36 C28 . . 1.343(4) no
F37 C29 . . 1.325(5) no
F38 C29 . . 1.315(5) no
F39 C29 . . 1.304(4) no
F40 C31 . . 1.347(3) no
F41 C31 . . 1.353(3) no
F42 C32 . . 1.345(3) no
F43 C32 . . 1.350(3) no
F44 C33 . . 1.346(3) no
F45 C33 . . 1.345(3) no
F46 C34 . . 1.342(3) no
F47 C34 . . 1.346(3) no
F48 C35 . . 1.341(4) no
F49 C35 . . 1.341(4) no
F50 C36 . . 1.328(3) no
F51 C36 . . 1.322(4) no
F52 C36 . . 1.314(4) no
O1 C1 . . 1.253(3) no
O2 C1 . . 1.242(3) no
O3 C8 . . 1.247(3) no
O4 C8 . . 1.250(3) no
O5 C15 . . 1.142(4) yes
O6 C16 . . 1.148(4) yes
O7 C17 . . 1.145(3) yes
O8 C18 . . 1.146(4) yes
O11 C23 . . 1.248(3) no
O12 C23 . . 1.248(3) no
O13 C30 . . 1.255(3) no
O14 C30 . . 1.247(3) no
O15 C37 . . 1.150(3) no
O16 C38 . . 1.151(4) no
O17 C39 . . 1.143(3) no
O18 C40 . . 1.150(4) no
C1 C2 . . 1.549(4) no
C2 C3 . . 1.550(4) no
C3 C4 . . 1.541(4) no
C4 C5 . 1_565 1.610(5) no
C4 C5A . 1_455 1.588(8) no
C5 C6 1_565 1_565 1.553(10) no
C5A C6A 1_455 1_455 1.467(16) no
C6 C7 1_565 . 1.507(9) no
C6A C7 1_455 . 1.634(13) no
C8 C9 . . 1.546(3) no
C9 C10 . . 1.553(4) no
C10 C11 . . 1.542(4) no
C11 C12 . . 1.561(4) no
C12 C13 . . 1.536(4) no
C13 C14 . . 1.545(4) no
C19 H19C . . 0.9800 no
C19 H19A . . 0.9800 no
C19 H19B . . 0.9800 no
C20 H20B . . 0.9800 no
C20 H20A . . 0.9800 no
C20 H20C . . 0.9800 no
C21 H21A . . 0.9800 no
C21 H21B . . 0.9800 no
C21 H21C . . 0.9800 no
C22 H22B . . 0.9800 no
C22 H22C . . 0.9800 no
C22 H22A . . 0.9800 no
C23 C24 . . 1.539(3) no
C24 C25 . . 1.550(4) no
C25 C26 . . 1.544(4) no
C26 C27 . . 1.558(4) no
C27 C28 . . 1.541(4) no
C28 C29 . . 1.552(5) no
C30 C31 . . 1.548(4) no
C31 C32 . . 1.553(4) no
C32 C33 . . 1.547(4) no
C33 C34 . . 1.555(4) no
C34 C35 . . 1.539(4) no
C35 C36 . . 1.539(4) no
C41 H41A . . 0.9800 no
C41 H41B . . 0.9800 no
C41 H41C . . 0.9800 no
C42 H42A . . 0.9800 no
C42 H42B . . 0.9800 no
C42 H42C . . 0.9800 no
C43 H43A . . 0.9800 no
C43 H43B . . 0.9800 no
C43 H43C . . 0.9800 no
C44 H44A . . 0.9800 no
C44 H44B . . 0.9800 no
C44 H44C . . 0.9800 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C20 H20A F29 1_565 0.9800 2.4700 2.977(3) 112.00 no
C20 H20A O3 . 0.9800 2.5900 2.953(3) 102.00 no
C22 H22A F42 1_455 0.9800 2.4200 2.997(3) 117.00 no
C22 H22A O2 . 0.9800 2.5700 2.922(3) 101.00 no
C22 H22C F27 . 0.9800 2.4800 3.363(3) 150.00 no
C41 H41A O18 2_755 0.9800 2.5500 3.299(4) 133.00 no
C42 H42A F1 1_655 0.9800 2.5200 3.371(3) 145.00 no
C42 H42C O10 . 0.9800 2.4400 3.344(4) 153.00 no
C43 H43C O9 1_645 0.9800 2.5600 3.424(4) 147.00 no
C44 H44A F14 1_545 0.9800 2.4300 3.313(3) 150.00 no
C44 H44C O14 . 0.9800 2.5800 2.920(3) 100.00 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Ru1 Ru2 O2 . . . . -15.43(7) yes
O1 Ru1 Ru2 O4 . . . . -97.64(7) no
O1 Ru1 Ru2 C16 . . . . 170.26(10) no
O1 Ru1 Ru2 C18 . . . . 81.47(10) no
O3 Ru1 Ru2 O2 . . . . 66.73(7) no
O3 Ru1 Ru2 O4 . . . . -15.48(7) yes
O3 Ru1 Ru2 C16 . . . . -107.59(10) no
O3 Ru1 Ru2 C18 . . . . 163.62(10) no
C15 Ru1 Ru2 O2 . . . . 163.31(10) no
C15 Ru1 Ru2 O4 . . . . 81.10(10) no
C15 Ru1 Ru2 C16 . . . . -11.01(13) no
C15 Ru1 Ru2 C18 . . . . -99.80(13) no
C17 Ru1 Ru2 O2 . . . . -106.44(10) no
C17 Ru1 Ru2 O4 . . . . 171.35(10) no
C17 Ru1 Ru2 C16 . . . . 79.24(13) no
C17 Ru1 Ru2 C18 . . . . -9.55(13) no
O1 Ru1 S1 O9 . . . . -48.27(11) no
O1 Ru1 S1 C19 . . . . -174.06(13) no
O1 Ru1 S1 C20 . . . . 76.14(12) no
O3 Ru1 S1 O9 . . . . -130.13(11) no
O3 Ru1 S1 C19 . . . . 104.09(13) no
O3 Ru1 S1 C20 . . . . -5.72(12) no
C15 Ru1 S1 O9 . . . . 133.52(13) no
C15 Ru1 S1 C19 . . . . 7.73(15) no
C15 Ru1 S1 C20 . . . . -102.08(14) no
C17 Ru1 S1 O9 . . . . 42.95(13) no
C17 Ru1 S1 C19 . . . . -82.84(15) no
C17 Ru1 S1 C20 . . . . 167.36(14) no
Ru2 Ru1 O1 C1 . . . . 22.27(16) no
S1 Ru1 O1 C1 . . . . -146.52(17) no
O3 Ru1 O1 C1 . . . . -59.30(17) no
C17 Ru1 O1 C1 . . . . 119.68(18) no
Ru2 Ru1 O3 C8 . . . . 16.49(17) no
S1 Ru1 O3 C8 . . . . -171.59(18) no
O1 Ru1 O3 C8 . . . . 103.30(18) no
C15 Ru1 O3 C8 . . . . -74.2(2) no
O2 Ru2 S2 O10 . . . . -127.14(11) no
O2 Ru2 S2 C21 . . . . 106.97(12) no
O2 Ru2 S2 C22 . . . . -2.50(12) no
O4 Ru2 S2 O10 . . . . -45.30(11) no
O4 Ru2 S2 C21 . . . . -171.19(12) no
O4 Ru2 S2 C22 . . . . 79.34(12) no
C16 Ru2 S2 O10 . . . . 47.11(13) no
C16 Ru2 S2 C21 . . . . -78.78(15) no
C16 Ru2 S2 C22 . . . . 171.74(14) no
C18 Ru2 S2 O10 . . . . 136.06(13) no
C18 Ru2 S2 C21 . . . . 10.17(15) no
C18 Ru2 S2 C22 . . . . -99.30(14) no
Ru1 Ru2 O2 C1 . . . . 15.60(17) no
S2 Ru2 O2 C1 . . . . -172.93(18) no
O4 Ru2 O2 C1 . . . . 102.09(18) no
C18 Ru2 O2 C1 . . . . -75.67(19) no
Ru1 Ru2 O4 C8 . . . . 21.65(16) no
S2 Ru2 O4 C8 . . . . -146.97(17) no
O2 Ru2 O4 C8 . . . . -59.66(17) no
C16 Ru2 O4 C8 . . . . 119.50(18) no
O11 Ru3 S3 C41 . . . . -111.80(12) no
O11 Ru3 S3 C42 . . . . -1.74(12) no
O13 Ru3 S3 O19 . . . . 39.70(10) no
O13 Ru3 S3 C41 . . . . 165.35(12) no
O13 Ru3 S3 C42 . . . . -84.59(12) no
C37 Ru3 S3 O19 . . . . -54.41(13) no
C37 Ru3 S3 C41 . . . . 71.25(14) no
C37 Ru3 S3 C42 . . . . -178.69(14) no
C39 Ru3 S3 O19 . . . . -144.52(12) no
C39 Ru3 S3 C41 . . . . -18.86(14) no
C39 Ru3 S3 C42 . . . . 91.20(14) no
Ru4 Ru3 O11 C23 . . . . -17.91(17) no
S3 Ru3 O11 C23 . . . . 171.85(18) no
O13 Ru3 O11 C23 . . . . -103.69(18) no
C39 Ru3 O11 C23 . . . . 72.70(19) no
Ru4 Ru3 O13 C30 . . . . -26.38(16) no
S3 Ru3 O13 C30 . . . . 142.30(17) no
O11 Ru3 O13 C30 . . . . 55.15(17) no
C37 Ru3 O13 C30 . . . . -124.19(18) no
O11 Ru3 Ru4 C40 . . . . 109.10(10) no
O13 Ru3 Ru4 O12 . . . . 99.77(7) no
O13 Ru3 Ru4 O14 . . . . 17.96(7) no
O13 Ru3 Ru4 C38 . . . . -78.75(10) no
O13 Ru3 Ru4 C40 . . . . -167.66(10) no
C37 Ru3 Ru4 O12 . . . . -166.44(10) no
C37 Ru3 Ru4 O14 . . . . 111.75(10) no
C37 Ru3 Ru4 C38 . . . . 15.04(13) no
C37 Ru3 Ru4 C40 . . . . -73.87(13) no
C39 Ru3 Ru4 O12 . . . . -76.81(10) no
C39 Ru3 Ru4 O14 . . . . -158.63(10) no
C39 Ru3 Ru4 C38 . . . . 104.66(12) no
C39 Ru3 Ru4 C40 . . . . 15.76(13) no
O11 Ru3 S3 O19 . . . . 122.54(10) no
O11 Ru3 Ru4 O14 . . . . -65.29(7) no
O11 Ru3 Ru4 C38 . . . . -162.00(10) no
O11 Ru3 Ru4 O12 . . . . 16.53(7) no
Ru3 Ru4 O14 C30 . . . . -17.46(17) no
S4 Ru4 O14 C30 . . . . 172.65(17) no
C38 Ru4 O14 C30 . . . . 73.15(19) no
O14 Ru4 S4 C43 . . . . -105.01(12) no
O12 Ru4 O14 C30 . . . . -103.74(18) no
C38 Ru4 S4 O20 . . . . -134.70(13) no
C38 Ru4 S4 C43 . . . . -8.72(14) no
C38 Ru4 S4 C44 . . . . 101.15(14) no
C40 Ru4 S4 O20 . . . . -45.38(13) no
C40 Ru4 S4 C43 . . . . 80.61(14) no
C40 Ru4 S4 C44 . . . . -169.53(14) no
O14 Ru4 S4 C44 . . . . 4.85(12) no
O14 Ru4 O12 C23 . . . . 58.69(17) no
C40 Ru4 O12 C23 . . . . -120.92(18) no
O12 Ru4 S4 O20 . . . . 47.43(10) no
O12 Ru4 S4 C43 . . . . 173.42(12) no
O12 Ru4 S4 C44 . . . . -76.72(12) no
O14 Ru4 S4 O20 . . . . 129.00(10) no
Ru3 Ru4 O12 C23 . . . . -22.94(16) no
S4 Ru4 O12 C23 . . . . 145.60(17) no
Ru1 O1 C1 O2 . . . . -18.7(3) no
Ru1 O1 C1 C2 . . . . 159.62(14) no
Ru2 O2 C1 C2 . . . . 179.83(14) no
Ru2 O2 C1 O1 . . . . -1.9(3) no
Ru1 O3 C8 C9 . . . . 176.96(14) no
Ru1 O3 C8 O4 . . . . -3.8(3) no
Ru2 O4 C8 C9 . . . . 162.21(15) no
Ru2 O4 C8 O3 . . . . -17.1(3) no
Ru3 O11 C23 O12 . . . . 4.8(3) no
Ru3 O11 C23 C24 . . . . -175.85(14) no
Ru4 O12 C23 O11 . . . . 17.5(3) no
Ru4 O12 C23 C24 . . . . -161.86(14) no
Ru3 O13 C30 O14 . . . . 23.1(3) no
Ru3 O13 C30 C31 . . . . -154.81(15) no
Ru4 O14 C30 O13 . . . . 0.6(3) no
Ru4 O14 C30 C31 . . . . 178.51(14) no
O1 C1 C2 F1 . . . . 63.3(3) no
O1 C1 C2 F2 . . . . -178.20(19) no
O1 C1 C2 C3 . . . . -55.9(3) no
O2 C1 C2 F1 . . . . -118.2(2) no
O2 C1 C2 F2 . . . . 0.3(3) no
O2 C1 C2 C3 . . . . 122.6(2) no
F2 C2 C3 F4 . . . . 82.8(2) no
F2 C2 C3 C4 . . . . -38.7(3) no
C1 C2 C3 F3 . . . . 76.1(2) no
F1 C2 C3 F3 . . . . -43.8(3) no
F1 C2 C3 F4 . . . . -160.2(2) no
F1 C2 C3 C4 . . . . 78.3(3) no
F2 C2 C3 F3 . . . . -160.76(18) no
C1 C2 C3 F4 . . . . -40.3(3) no
C1 C2 C3 C4 . . . . -161.8(2) no
F4 C3 C4 F6 . . . 1_565 -59.0(4) no
F3 C3 C4 C5 . . . 1_565 -62.9(3) no
F4 C3 C4 F5 . . . 1_565 -179.4(4) no
C2 C3 C4 C5 . . . 1_565 175.1(3) no
F3 C3 C4 F6 . . . 1_565 -175.3(3) no
F4 C3 C4 C5 . . . 1_565 53.4(3) no
C2 C3 C4 F5 . . . 1_565 -57.7(4) no
F3 C3 C4 F5 . . . 1_565 64.3(4) no
C2 C3 C4 F6 . . . 1_565 62.7(4) no
F6 C4 C5 C6 1_565 . 1_565 1_565 176.6(6) no
C3 C4 C5 C6 . . 1_565 1_565 60.3(5) no
F5 C4 C5 C6 1_565 . 1_565 1_565 -67.4(6) no
C3 C4 C5 F8 . . 1_565 1_565 -65.1(4) no
F5 C4 C5 F8 1_565 . 1_565 1_565 167.2(5) no
F6 C4 C5 F8 1_565 . 1_565 1_565 51.3(5) no
C3 C4 C5 F7 . . 1_565 1_565 -179.9(3) no
F6 C4 C5 F7 1_565 . 1_565 1_565 -63.6(5) no
F5 C4 C5 F7 1_565 . 1_565 1_565 52.4(5) no
F7 C5 C6 F10 1_565 1_565 1_565 1_565 -80.8(6) no
F7 C5 C6 F9 1_565 1_565 1_565 1_565 161.9(9) no
F8 C5 C6 C7 1_565 1_565 1_565 . -71.6(6) no
F7 C5 C6 C7 1_565 1_565 1_565 . 44.7(7) no
F8 C5 C6 F9 1_565 1_565 1_565 1_565 45.6(10) no
C4 C5 C6 C7 . 1_565 1_565 . 162.5(4) no
C4 C5 C6 F9 . 1_565 1_565 1_565 -80.3(10) no
C4 C5 C6 F10 . 1_565 1_565 1_565 36.9(7) no
F8 C5 C6 F10 1_565 1_565 1_565 1_565 162.8(5) no
F9 C6 C7 F13 1_565 1_565 . 1_565 55.4(10) no
F10 C6 C7 F11 1_565 1_565 . 1_565 49.3(7) no
F10 C6 C7 F12 1_565 1_565 . 1_565 171.1(5) no
C5 C6 C7 F11 1_565 1_565 . 1_565 -74.9(7) no
C5 C6 C7 F12 1_565 1_565 . 1_565 46.9(7) no
C5 C6 C7 F13 1_565 1_565 . 1_565 173.7(6) no
F9 C6 C7 F11 1_565 1_565 . 1_565 166.9(9) no
F9 C6 C7 F12 1_565 1_565 . 1_565 -71.4(9) no
F10 C6 C7 F13 1_565 1_565 . 1_565 -62.1(7) no
O3 C8 C9 F14 . . . . -118.2(2) no
O3 C8 C9 F15 . . . . -0.1(3) no
O4 C8 C9 F14 . . . . 62.4(3) no
O4 C8 C9 F15 . . . . -179.51(19) no
O3 C8 C9 C10 . . . . 122.2(2) no
O4 C8 C9 C10 . . . . -57.2(3) no
F14 C9 C10 F17 . . . . -40.9(2) no
F14 C9 C10 C11 . . . . 81.4(3) no
F15 C9 C10 F16 . . . . 86.0(2) no
F15 C9 C10 F17 . . . . -157.35(17) no
F15 C9 C10 C11 . . . . -35.1(3) no
C8 C9 C10 F16 . . . . -37.4(3) no
F14 C9 C10 F16 . . . . -157.45(19) no
C8 C9 C10 C11 . . . . -158.6(2) no
C8 C9 C10 F17 . . . . 79.2(2) no
F16 C10 C11 F18 . . . . -45.6(3) no
F16 C10 C11 F19 . . . . -162.7(2) no
F17 C10 C11 F18 . . . . -162.4(2) no
F17 C10 C11 F19 . . . . 80.5(3) no
F16 C10 C11 C12 . . . . 77.8(3) no
C9 C10 C11 F18 . . . . 75.5(3) no
C9 C10 C11 F19 . . . . -41.6(3) no
C9 C10 C11 C12 . . . . -161.0(2) no
F17 C10 C11 C12 . . . . -38.9(3) no
F18 C11 C12 F20 . . . . -167.5(2) no
F18 C11 C12 F21 . . . . -52.1(3) no
F19 C11 C12 F20 . . . . -51.8(3) no
F19 C11 C12 F21 . . . . 63.5(3) no
F18 C11 C12 C13 . . . . 68.7(3) no
C10 C11 C12 F20 . . . . 68.7(3) no
C10 C11 C12 F21 . . . . -175.9(2) no
C10 C11 C12 C13 . . . . -55.1(3) no
F19 C11 C12 C13 . . . . -175.6(2) no
F20 C12 C13 F23 . . . . -49.3(3) no
F20 C12 C13 C14 . . . . 71.5(3) no
F20 C12 C13 F22 . . . . -167.5(2) no
F21 C12 C13 F23 . . . . -166.3(2) no
F21 C12 C13 C14 . . . . -45.4(3) no
C11 C12 C13 F22 . . . . -44.0(3) no
C11 C12 C13 F23 . . . . 74.2(3) no
C11 C12 C13 C14 . . . . -165.0(2) no
F21 C12 C13 F22 . . . . 75.6(3) no
F22 C13 C14 F24 . . . . -50.5(4) no
F22 C13 C14 F25 . . . . 69.1(3) no
F23 C13 C14 F24 . . . . -167.0(3) no
F23 C13 C14 F25 . . . . -47.4(3) no
F23 C13 C14 F26 . . . . 72.1(3) no
C12 C13 C14 F24 . . . . 71.5(4) no
C12 C13 C14 F25 . . . . -169.0(3) no
C12 C13 C14 F26 . . . . -49.4(3) no
F22 C13 C14 F26 . . . . -171.4(2) no
O11 C23 C24 F27 . . . . 116.5(2) no
O11 C23 C24 F28 . . . . -1.6(3) no
O11 C23 C24 C25 . . . . -124.1(2) no
O12 C23 C24 F27 . . . . -64.1(3) no
O12 C23 C24 F28 . . . . 177.85(19) no
O12 C23 C24 C25 . . . . 55.4(3) no
F27 C24 C25 F29 . . . . 46.0(2) no
F27 C24 C25 F30 . . . . 162.36(19) no
F27 C24 C25 C26 . . . . -76.3(3) no
F28 C24 C25 F29 . . . . 162.52(17) no
F28 C24 C25 F30 . . . . -81.1(2) no
F28 C24 C25 C26 . . . . 40.2(3) no
C23 C24 C25 F29 . . . . -73.6(2) no
C23 C24 C25 F30 . . . . 42.8(3) no
C23 C24 C25 C26 . . . . 164.1(2) no
F29 C25 C26 F31 . . . . 160.5(2) no
F29 C25 C26 F32 . . . . -82.1(2) no
F29 C25 C26 C27 . . . . 36.9(3) no
F30 C25 C26 F31 . . . . 44.0(3) no
F30 C25 C26 F32 . . . . 161.4(2) no
F30 C25 C26 C27 . . . . -79.6(3) no
C24 C25 C26 F31 . . . . -77.2(3) no
C24 C25 C26 F32 . . . . 40.1(3) no
C24 C25 C26 C27 . . . . 159.1(2) no
F31 C26 C27 F33 . . . . 168.6(2) no
F31 C26 C27 F34 . . . . 52.8(3) no
F31 C26 C27 C28 . . . . -67.9(3) no
F32 C26 C27 F33 . . . . 52.7(3) no
F32 C26 C27 F34 . . . . -63.0(3) no
F32 C26 C27 C28 . . . . 176.3(2) no
C25 C26 C27 F33 . . . . -67.6(3) no
C25 C26 C27 F34 . . . . 176.6(2) no
C25 C26 C27 C28 . . . . 55.9(3) no
F33 C27 C28 F35 . . . . 52.3(3) no
F33 C27 C28 F36 . . . . 170.3(2) no
F33 C27 C28 C29 . . . . -68.6(3) no
F34 C27 C28 F35 . . . . 168.9(2) no
F34 C27 C28 F36 . . . . -73.0(3) no
F34 C27 C28 C29 . . . . 48.1(3) no
C26 C27 C28 F35 . . . . -71.3(3) no
C26 C27 C28 F36 . . . . 46.8(3) no
C26 C27 C28 C29 . . . . 167.8(3) no
F35 C28 C29 F37 . . . . 48.6(4) no
F35 C28 C29 F38 . . . . -69.6(4) no
F35 C28 C29 F39 . . . . 168.8(3) no
F36 C28 C29 F37 . . . . -67.8(3) no
F36 C28 C29 F38 . . . . 174.1(3) no
F36 C28 C29 F39 . . . . 52.4(4) no
C27 C28 C29 F37 . . . . 170.2(3) no
C27 C28 C29 F38 . . . . 52.1(4) no
C27 C28 C29 F39 . . . . -69.6(4) no
O13 C30 C31 F40 . . . . 178.07(19) no
O13 C30 C31 F41 . . . . -62.8(3) no
O13 C30 C31 C32 . . . . 57.5(3) no
O14 C30 C31 F40 . . . . -0.1(3) no
O14 C30 C31 F41 . . . . 119.0(2) no
O14 C30 C31 C32 . . . . -120.7(2) no
F40 C31 C32 F42 . . . . 160.26(18) no
F40 C31 C32 F43 . . . . -82.7(2) no
F40 C31 C32 C33 . . . . 37.8(3) no
F41 C31 C32 F42 . . . . 43.3(3) no
F41 C31 C32 F43 . . . . 160.26(19) no
F41 C31 C32 C33 . . . . -79.2(3) no
C30 C31 C32 F42 . . . . -77.7(2) no
C30 C31 C32 F43 . . . . 39.3(3) no
C30 C31 C32 C33 . . . . 159.9(2) no
F42 C32 C33 F44 . . . . 162.30(19) no
F42 C32 C33 F45 . . . . -80.1(2) no
F42 C32 C33 C34 . . . . 41.1(3) no
F43 C32 C33 F44 . . . . 45.9(3) no
F43 C32 C33 F45 . . . . 163.6(2) no
F43 C32 C33 C34 . . . . -75.3(3) no
C31 C32 C33 F44 . . . . -74.7(3) no
C31 C32 C33 F45 . . . . 43.0(3) no
C31 C32 C33 C34 . . . . 164.2(2) no
F44 C33 C34 F46 . . . . -83.8(3) no
F44 C33 C34 F47 . . . . 158.8(2) no
F44 C33 C34 C35 . . . . 37.3(3) no
F45 C33 C34 F46 . . . . 158.4(2) no
F45 C33 C34 F47 . . . . 41.0(3) no
F45 C33 C34 C35 . . . . -80.6(3) no
C32 C33 C34 F46 . . . . 37.2(3) no
C32 C33 C34 F47 . . . . -80.2(3) no
C32 C33 C34 C35 . . . . 158.3(2) no
F46 C34 C35 F48 . . . . 47.8(3) no
F46 C34 C35 F49 . . . . 166.6(2) no
F46 C34 C35 C36 . . . . -72.2(3) no
F47 C34 C35 F48 . . . . 165.0(2) no
F47 C34 C35 F49 . . . . -76.2(3) no
F47 C34 C35 C36 . . . . 45.0(3) no
C33 C34 C35 F48 . . . . -73.7(3) no
C33 C34 C35 F49 . . . . 45.1(3) no
C33 C34 C35 C36 . . . . 166.3(3) no
F48 C35 C36 F50 . . . . 49.6(3) no
F48 C35 C36 F51 . . . . -70.0(3) no
F48 C35 C36 F52 . . . . 169.0(2) no
F49 C35 C36 F50 . . . . -67.9(3) no
F49 C35 C36 F51 . . . . 172.5(2) no
F49 C35 C36 F52 . . . . 51.5(3) no
C34 C35 C36 F50 . . . . 170.3(2) no
C34 C35 C36 F51 . . . . 50.8(3) no
C34 C35 C36 F52 . . . . -70.3(3) no
