#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:26:10 +0300 (Tue, 05 May 2020) $
#$Revision: 251648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703620.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_7703620
loop_
_publ_author_name
'Abdel-Magied, Ahmed F'
'Theibich, Yusuf'
'Singh, Amrendra K.'
'Rahaman, Ahibur'
'Doverbratt, Isa'
'Raha, Arun K.'
'Haukka, Matti'
'Richmond, Michael G.'
'Nordlander, Ebbe'
_publ_section_title
;
 Asymmetric hydrogenation of an α-unsaturated carboxylic acid catalyzed
 by intact chiral transition metal carbonyl clusters - diastereomeric
 control of enantioselectivity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4244
_journal_page_last               4256
_journal_paper_doi               10.1039/c9dt04799a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C53 H34 F12 Fe O7 P2 Ru3 S'
_chemical_formula_sum            'C53 H34 F12 Fe O7 P2 Ru3 S'
_chemical_formula_weight         1463.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-01-27 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.8870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9044(2)
_cell_length_b                   24.9178(4)
_cell_length_c                   14.7954(2)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.37
_cell_measurement_theta_min      3.01
_cell_volume                     5413.18(14)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.399
_diffrn_reflns_theta_min         1.610
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.8438
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         20611
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+3.1223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                19546
_reflns_number_total             20611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04799a2.cif
_cod_data_source_block           afru3sw1_2a
_cod_depositor_comments
'Adding full bibliography for 7703615--7703621.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7703620
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.844
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34748(2) 0.79169(2) 0.52393(2) 0.01090(3) Uani 1 1 d . . . . .
Ru2 Ru 0.38675(2) 0.90090(2) 0.47398(2) 0.01040(3) Uani 1 1 d . . . . .
Ru3 Ru 0.20471(2) 0.85837(2) 0.45556(2) 0.01226(3) Uani 1 1 d . . . . .
Fe1 Fe 0.74177(3) 0.84409(2) 0.66657(2) 0.01584(6) Uani 1 1 d . . . . .
S1 S 0.32043(4) 0.83123(2) 0.37521(3) 0.01283(8) Uani 1 1 d . . . . .
P1 P 0.47712(4) 0.73754(2) 0.54580(4) 0.01185(9) Uani 1 1 d . . . . .
P2 P 0.43929(4) 0.95262(2) 0.60525(4) 0.01178(9) Uani 1 1 d . . . . .
F1 F 0.30950(19) 0.64521(13) 0.81458(18) 0.0606(8) Uani 1 1 d . . . . .
F2 F 0.45027(16) 0.63725(11) 0.87303(15) 0.0454(6) Uani 1 1 d . . . . .
F3 F 0.3696(3) 0.56848(11) 0.83685(18) 0.0671(9) Uani 1 1 d . . . . .
F4 F 0.4095(12) 0.4836(3) 0.5533(7) 0.077(3) Uani 0.522(19) 1 d . U P A 1
F5 F 0.4529(8) 0.5279(3) 0.4457(9) 0.066(3) Uani 0.522(19) 1 d . U P A 1
F6 F 0.3165(8) 0.5270(5) 0.4560(10) 0.077(3) Uani 0.522(19) 1 d . U P A 1
F4B F 0.3607(10) 0.4881(4) 0.5570(8) 0.072(3) Uani 0.478(19) 1 d . U P A 2
F5B F 0.4748(6) 0.5119(5) 0.5015(13) 0.082(4) Uani 0.478(19) 1 d . U P A 2
F6B F 0.3379(11) 0.5348(3) 0.4425(8) 0.069(4) Uani 0.478(19) 1 d . U P A 2
F7 F 0.6309(2) 0.57061(9) 0.3750(3) 0.0821(9) Uani 1 1 d . U . . .
F8 F 0.7475(2) 0.60949(12) 0.44526(15) 0.0737(11) Uani 1 1 d . . . . .
F9 F 0.72403(17) 0.60852(8) 0.30058(13) 0.0387(5) Uani 1 1 d . . . . .
F10 F 0.49845(16) 0.82059(8) 0.22134(13) 0.0351(4) Uani 1 1 d . . . . .
F11 F 0.5490(2) 0.75989(8) 0.14278(13) 0.0486(7) Uani 1 1 d . . . . .
F12 F 0.64147(17) 0.81174(10) 0.2265(2) 0.0558(7) Uani 1 1 d . . . . .
O1 O 0.32648(17) 0.79496(8) 0.72434(14) 0.0285(4) Uani 1 1 d . . . . .
O2 O 0.22422(15) 0.69461(8) 0.49368(15) 0.0256(4) Uani 1 1 d . . . . .
O3 O 0.55365(15) 0.90336(8) 0.38219(14) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.30766(15) 0.99991(7) 0.37198(13) 0.0228(4) Uani 1 1 d . . . . .
O5 O 0.09670(16) 0.94788(8) 0.34259(15) 0.0286(4) Uani 1 1 d . . . . .
O6 O 0.10138(17) 0.87144(9) 0.61519(15) 0.0300(4) Uani 1 1 d . . . . .
O7 O 0.07339(16) 0.77207(8) 0.37090(16) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.33640(17) 0.79322(8) 0.64945(16) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.27002(18) 0.73189(9) 0.50362(16) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.49526(17) 0.90162(8) 0.42225(15) 0.0158(4) Uani 1 1 d . . . . .
C4 C 0.34052(16) 0.96248(8) 0.40730(15) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.13911(17) 0.91516(9) 0.38275(16) 0.0179(4) Uani 1 1 d . . . . .
C6 C 0.14227(18) 0.86670(9) 0.55753(17) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.12333(18) 0.80423(9) 0.40396(18) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.43275(18) 0.66878(9) 0.68097(17) 0.0197(4) Uani 1 1 d . . . . .
H9 H 0.440746 0.699772 0.718906 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4063(2) 0.62031(11) 0.7159(2) 0.0260(5) Uani 1 1 d . . . . .
C11 C 0.3845(2) 0.61916(14) 0.8116(2) 0.0327(6) Uani 1 1 d . . . . .
C12 C 0.3963(2) 0.57422(11) 0.6624(2) 0.0315(6) Uani 1 1 d . . . . .
H12 H 0.380895 0.540997 0.687264 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4090(2) 0.57749(9) 0.5723(2) 0.0286(6) Uani 1 1 d . . . . .
C14 C 0.3970(3) 0.52829(11) 0.5124(3) 0.0422(8) Uani 1 1 d . . . . .
C15 C 0.43225(19) 0.62604(9) 0.53520(19) 0.0216(4) Uani 1 1 d . . . . .
H15 H 0.437678 0.627954 0.472233 0.026 Uiso 1 1 calc R U . . .
C16 C 0.44754(17) 0.67180(8) 0.59025(16) 0.0165(4) Uani 1 1 d . . . . .
C17 C 0.53253(16) 0.71997(8) 0.44846(15) 0.0147(3) Uani 1 1 d . . . . .
C18 C 0.58670(18) 0.67416(9) 0.44721(16) 0.0174(4) Uani 1 1 d . . . . .
H18 H 0.593907 0.649775 0.497296 0.021 Uiso 1 1 calc R U . . .
C19 C 0.62996(19) 0.66429(9) 0.37279(17) 0.0200(4) Uani 1 1 d . . . . .
C20 C 0.6826(3) 0.61301(12) 0.3726(2) 0.0323(7) Uani 1 1 d . . . . .
C21 C 0.62328(19) 0.70017(9) 0.30044(17) 0.0199(4) Uani 1 1 d . . . . .
H21 H 0.654170 0.693559 0.250479 0.024 Uiso 1 1 calc R U . . .
C22 C 0.57050(17) 0.74607(8) 0.30229(16) 0.0162(4) Uani 1 1 d . . . . .
C23 C 0.5647(2) 0.78497(10) 0.22379(19) 0.0235(5) Uani 1 1 d . . . . .
C24 C 0.52432(17) 0.75558(8) 0.37476(15) 0.0159(4) Uani 1 1 d . . . . .
H24 H 0.486947 0.786513 0.374077 0.019 Uiso 1 1 calc R U . . .
C25 C 0.57611(16) 0.75789(8) 0.63612(14) 0.0137(3) Uani 1 1 d . . . . .
H25 H 0.550889 0.765357 0.693270 0.016 Uiso 1 1 calc R U . . .
C26 C 0.64726(18) 0.71310(8) 0.65971(17) 0.0188(4) Uani 1 1 d . . . . .
H26A H 0.680895 0.708560 0.608835 0.028 Uiso 1 1 calc R U . . .
H26B H 0.616481 0.679435 0.669854 0.028 Uiso 1 1 calc R U . . .
H26C H 0.689739 0.722776 0.715480 0.028 Uiso 1 1 calc R U . . .
C27 C 0.61835(16) 0.80936(8) 0.61057(14) 0.0134(3) Uani 1 1 d . . . . .
C28 C 0.60456(15) 0.86294(8) 0.64465(14) 0.0132(3) Uani 1 1 d . . . . .
C29 C 0.65567(17) 0.89922(9) 0.59797(17) 0.0171(4) Uani 1 1 d . . . . .
H29 H 0.659637 0.936951 0.606940 0.020 Uiso 1 1 calc R U . . .
C30 C 0.69960(17) 0.86935(9) 0.53586(16) 0.0184(4) Uani 1 1 d . . . . .
H30 H 0.737465 0.883683 0.496279 0.022 Uiso 1 1 calc R U . . .
C31 C 0.67678(17) 0.81440(9) 0.54359(15) 0.0164(4) Uani 1 1 d . . . . .
H31 H 0.696949 0.785691 0.509881 0.020 Uiso 1 1 calc R U . . .
C32 C 0.8531(2) 0.79777(14) 0.7124(2) 0.0332(6) Uani 1 1 d . . . . .
H32 H 0.865717 0.763975 0.687647 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8039(2) 0.80604(10) 0.78426(19) 0.0245(5) Uani 1 1 d . . . . .
H33 H 0.778198 0.778848 0.816875 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7994(2) 0.86225(11) 0.79952(19) 0.0248(5) Uani 1 1 d . . . . .
H34 H 0.769742 0.879320 0.843661 0.030 Uiso 1 1 calc R U . . .
C35 C 0.8471(2) 0.88811(13) 0.7371(2) 0.0333(6) Uani 1 1 d . . . . .
H35 H 0.855241 0.925752 0.732266 0.040 Uiso 1 1 calc R U . . .
C36 C 0.8807(2) 0.84845(17) 0.6832(3) 0.0391(7) Uani 1 1 d . . . . .
H36 H 0.915422 0.854628 0.636038 0.047 Uiso 1 1 calc R U . . .
C37 C 0.54945(16) 0.87501(8) 0.71694(14) 0.0133(3) Uani 1 1 d . . . . .
C38 C 0.56901(17) 0.84532(8) 0.79839(15) 0.0161(4) Uani 1 1 d . . . . .
H38 H 0.617759 0.820274 0.805132 0.019 Uiso 1 1 calc R U . . .
C39 C 0.52003(19) 0.85102(9) 0.86968(16) 0.0190(4) Uani 1 1 d . . . . .
H39 H 0.534187 0.829580 0.923331 0.023 Uiso 1 1 calc R U . . .
C40 C 0.45027(19) 0.88839(10) 0.86148(16) 0.0199(4) Uani 1 1 d . . . . .
H40 H 0.416425 0.892963 0.909800 0.024 Uiso 1 1 calc R U . . .
C41 C 0.43012(18) 0.91902(9) 0.78257(15) 0.0168(4) Uani 1 1 d . . . . .
H41 H 0.382766 0.944911 0.777951 0.020 Uiso 1 1 calc R U . . .
C42 C 0.47767(16) 0.91289(8) 0.70924(14) 0.0134(3) Uani 1 1 d . . . . .
C43 C 0.35022(17) 0.99748(8) 0.63408(14) 0.0145(3) Uani 1 1 d . . . . .
C44 C 0.26611(18) 0.97617(9) 0.64494(16) 0.0184(4) Uani 1 1 d . . . . .
H44 H 0.257201 0.938432 0.641034 0.022 Uiso 1 1 calc R U . . .
C45 C 0.1954(2) 1.00873(11) 0.66127(18) 0.0234(5) Uani 1 1 d . . . . .
H45 H 0.138706 0.993453 0.668585 0.028 Uiso 1 1 calc R U . . .
C46 C 0.2081(2) 1.06423(11) 0.66692(19) 0.0275(6) Uani 1 1 d . . . . .
H46 H 0.159695 1.086941 0.677288 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2908(2) 1.08597(10) 0.65745(19) 0.0264(6) Uani 1 1 d . . . . .
H47 H 0.299492 1.123700 0.662238 0.032 Uiso 1 1 calc R U . . .
C48 C 0.3619(2) 1.05323(9) 0.64093(17) 0.0209(4) Uani 1 1 d . . . . .
H48 H 0.418639 1.068739 0.634271 0.025 Uiso 1 1 calc R U . . .
C49 C 0.53120(17) 1.00038(8) 0.60491(17) 0.0172(4) Uani 1 1 d . . . . .
C50 C 0.5790(2) 1.01950(10) 0.68816(19) 0.0227(4) Uani 1 1 d . . . . .
H50 H 0.565949 1.005443 0.744185 0.027 Uiso 1 1 calc R U . . .
C51 C 0.6452(2) 1.05877(11) 0.6900(2) 0.0307(6) Uani 1 1 d . . . . .
H51 H 0.676679 1.071911 0.747018 0.037 Uiso 1 1 calc R U . . .
C52 C 0.6653(2) 1.07865(11) 0.6090(3) 0.0316(6) Uani 1 1 d . . . . .
H52 H 0.710515 1.105620 0.610174 0.038 Uiso 1 1 calc R U . . .
C53 C 0.6197(2) 1.05949(11) 0.5255(2) 0.0282(5) Uani 1 1 d . . . . .
H53 H 0.634718 1.072905 0.469900 0.034 Uiso 1 1 calc R U . . .
C54 C 0.55172(18) 1.02045(9) 0.52302(18) 0.0210(4) Uani 1 1 d . . . . .
H54 H 0.519833 1.007773 0.465877 0.025 Uiso 1 1 calc R U . . .
H2 H 0.278(3) 0.9029(13) 0.513(2) 0.022(9) Uiso 1 1 d . . . . .
H1 H 0.415(3) 0.8473(16) 0.549(3) 0.034(10) Uiso 1 1 d . . . . .
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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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
C2 Ru1 C1 91.04(10) . . ?
C2 Ru1 P1 92.00(8) . . ?
C1 Ru1 P1 94.89(7) . . ?
C2 Ru1 S1 100.29(7) . . ?
C1 Ru1 S1 150.33(7) . . ?
P1 Ru1 S1 111.853(19) . . ?
C2 Ru1 Ru3 90.28(7) . . ?
C1 Ru1 Ru3 98.99(7) . . ?
P1 Ru1 Ru3 165.891(15) . . ?
S1 Ru1 Ru3 54.057(14) . . ?
C2 Ru1 Ru2 147.98(7) . . ?
C1 Ru1 Ru2 106.62(6) . . ?
P1 Ru1 Ru2 112.256(15) . . ?
S1 Ru1 Ru2 52.197(13) . . ?
Ru3 Ru1 Ru2 61.176(6) . . ?
C2 Ru1 H1 176.0(14) . . ?
C1 Ru1 H1 85.3(14) . . ?
P1 Ru1 H1 89.9(15) . . ?
S1 Ru1 H1 82.2(14) . . ?
Ru3 Ru1 H1 88.7(15) . . ?
Ru2 Ru1 H1 33.0(15) . . ?
C4 Ru2 C3 92.36(9) . . ?
C4 Ru2 P2 91.49(7) . . ?
C3 Ru2 P2 98.13(7) . . ?
C4 Ru2 S1 101.34(7) . . ?
C3 Ru2 S1 92.99(7) . . ?
P2 Ru2 S1 162.665(18) . . ?
C4 Ru2 Ru3 89.78(7) . . ?
C3 Ru2 Ru3 144.71(7) . . ?
P2 Ru2 Ru3 117.029(15) . . ?
S1 Ru2 Ru3 52.184(14) . . ?
C4 Ru2 Ru1 145.30(7) . . ?
C3 Ru2 Ru1 109.46(6) . . ?
P2 Ru2 Ru1 110.886(14) . . ?
S1 Ru2 Ru1 52.457(13) . . ?
Ru3 Ru2 Ru1 56.781(5) . . ?
C4 Ru2 H2 83.1(11) . . ?
C3 Ru2 H2 174.7(12) . . ?
P2 Ru2 H2 84.7(12) . . ?
S1 Ru2 H2 85.3(11) . . ?
Ru3 Ru2 H2 33.1(11) . . ?
Ru1 Ru2 H2 73.4(11) . . ?
C4 Ru2 H1 169.1(14) . . ?
C3 Ru2 H1 97.9(15) . . ?
P2 Ru2 H1 83.4(14) . . ?
S1 Ru2 H1 81.9(14) . . ?
Ru3 Ru2 H1 84.0(15) . . ?
Ru1 Ru2 H1 32.4(15) . . ?
H2 Ru2 H1 86.9(18) . . ?
C7 Ru3 C6 91.76(11) . . ?
C7 Ru3 C5 93.97(11) . . ?
C6 Ru3 C5 95.27(10) . . ?
C7 Ru3 S1 93.79(8) . . ?
C6 Ru3 S1 157.76(8) . . ?
C5 Ru3 S1 105.80(7) . . ?
C7 Ru3 Ru1 96.88(8) . . ?
C6 Ru3 Ru1 103.03(8) . . ?
C5 Ru3 Ru1 158.35(7) . . ?
S1 Ru3 Ru1 54.915(13) . . ?
C7 Ru3 Ru2 146.20(8) . . ?
C6 Ru3 Ru2 117.56(8) . . ?
C5 Ru3 Ru2 99.26(7) . . ?
S1 Ru3 Ru2 52.720(14) . . ?
Ru1 Ru3 Ru2 62.042(6) . . ?
C7 Ru3 H2 173.3(12) . . ?
C6 Ru3 H2 83.7(12) . . ?
C5 Ru3 H2 91.3(12) . . ?
S1 Ru3 H2 88.7(13) . . ?
Ru1 Ru3 H2 79.5(13) . . ?
Ru2 Ru3 H2 36.0(13) . . ?
C30 Fe1 C29 41.16(10) . . ?
C30 Fe1 C32 126.44(12) . . ?
C29 Fe1 C32 163.36(13) . . ?
C30 Fe1 C36 103.88(13) . . ?
C29 Fe1 C36 124.36(13) . . ?
C32 Fe1 C36 40.63(15) . . ?
C30 Fe1 C31 40.78(9) . . ?
C29 Fe1 C31 68.77(9) . . ?
C32 Fe1 C31 108.96(12) . . ?
C36 Fe1 C31 116.16(13) . . ?
C30 Fe1 C35 113.88(11) . . ?
C29 Fe1 C35 104.83(12) . . ?
C32 Fe1 C35 67.96(14) . . ?
C36 Fe1 C35 40.43(16) . . ?
C31 Fe1 C35 148.31(12) . . ?
C30 Fe1 C34 148.61(10) . . ?
C29 Fe1 C34 117.00(10) . . ?
C32 Fe1 C34 67.91(13) . . ?
C36 Fe1 C34 67.99(14) . . ?
C31 Fe1 C34 170.25(10) . . ?
C35 Fe1 C34 40.27(13) . . ?
C30 Fe1 C33 166.05(11) . . ?
C29 Fe1 C33 152.79(11) . . ?
C32 Fe1 C33 40.14(13) . . ?
C36 Fe1 C33 67.88(13) . . ?
C31 Fe1 C33 131.38(10) . . ?
C35 Fe1 C33 67.74(12) . . ?
C34 Fe1 C33 40.43(10) . . ?
C30 Fe1 C28 69.14(9) . . ?
C29 Fe1 C28 40.94(9) . . ?
C32 Fe1 C28 155.04(12) . . ?
C36 Fe1 C28 163.67(13) . . ?
C31 Fe1 C28 68.81(9) . . ?
C35 Fe1 C28 127.51(12) . . ?
C34 Fe1 C28 109.84(11) . . ?
C33 Fe1 C28 121.77(11) . . ?
C30 Fe1 C27 68.90(9) . . ?
C29 Fe1 C27 68.96(9) . . ?
C32 Fe1 C27 120.82(12) . . ?
C36 Fe1 C27 151.74(13) . . ?
C31 Fe1 C27 40.69(9) . . ?
C35 Fe1 C27 167.79(13) . . ?
C34 Fe1 C27 132.10(11) . . ?
C33 Fe1 C27 112.68(10) . . ?
C28 Fe1 C27 41.11(8) . . ?
Ru3 S1 Ru2 75.096(15) . . ?
Ru3 S1 Ru1 71.028(15) . . ?
Ru2 S1 Ru1 75.347(16) . . ?
C17 P1 C16 103.62(10) . . ?
C17 P1 C25 102.60(10) . . ?
C16 P1 C25 101.08(10) . . ?
C17 P1 Ru1 120.23(8) . . ?
C16 P1 Ru1 108.65(8) . . ?
C25 P1 Ru1 118.17(7) . . ?
C49 P2 C42 103.24(11) . . ?
C49 P2 C43 100.21(10) . . ?
C42 P2 C43 105.46(10) . . ?
C49 P2 Ru2 120.11(8) . . ?
C42 P2 Ru2 114.10(7) . . ?
C43 P2 Ru2 111.92(8) . . ?
O1 C1 Ru1 177.4(2) . . ?
O2 C2 Ru1 177.8(2) . . ?
O3 C3 Ru2 172.2(2) . . ?
O4 C4 Ru2 174.3(2) . . ?
O5 C5 Ru3 176.1(2) . . ?
O6 C6 Ru3 176.7(2) . . ?
O7 C7 Ru3 178.4(2) . . ?
C10 C9 C16 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C16 C9 H9 119.9 . . ?
C12 C10 C9 120.9(3) . . ?
C12 C10 C11 120.1(3) . . ?
C9 C10 C11 119.0(3) . . ?
F2 C11 F1 110.7(3) . . ?
F2 C11 F3 105.8(3) . . ?
F1 C11 F3 106.0(3) . . ?
F2 C11 C10 113.2(3) . . ?
F1 C11 C10 110.3(3) . . ?
F3 C11 C10 110.5(3) . . ?
C13 C12 C10 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C10 C12 H12 120.6 . . ?
C12 C13 C15 121.0(3) . . ?
C12 C13 C14 119.9(3) . . ?
C15 C13 C14 119.1(3) . . ?
F6B C14 F5B 117.9(9) . . ?
F4 C14 F6 108.6(7) . . ?
F6B C14 F4B 102.4(7) . . ?
F5B C14 F4B 105.9(7) . . ?
F4 C14 F5 106.0(6) . . ?
F6 C14 F5 98.0(7) . . ?
F6B C14 C13 112.2(5) . . ?
F4 C14 C13 116.3(5) . . ?
F5B C14 C13 108.6(4) . . ?
F6 C14 C13 112.9(5) . . ?
F4B C14 C13 109.3(6) . . ?
F5 C14 C13 113.3(4) . . ?
C13 C15 C16 120.3(3) . . ?
C13 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C9 118.6(2) . . ?
C15 C16 P1 122.78(18) . . ?
C9 C16 P1 118.42(17) . . ?
C24 C17 C18 118.8(2) . . ?
C24 C17 P1 118.15(16) . . ?
C18 C17 P1 122.96(17) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C21 C19 C18 121.1(2) . . ?
C21 C19 C20 121.1(2) . . ?
C18 C19 C20 117.8(2) . . ?
F7 C20 F8 106.0(3) . . ?
F7 C20 F9 108.1(3) . . ?
F8 C20 F9 105.8(3) . . ?
F7 C20 C19 112.0(3) . . ?
F8 C20 C19 111.4(3) . . ?
F9 C20 C19 113.0(2) . . ?
C19 C21 C22 118.8(2) . . ?
C19 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C24 C22 C21 120.8(2) . . ?
C24 C22 C23 121.0(2) . . ?
C21 C22 C23 118.2(2) . . ?
F12 C23 F10 107.5(2) . . ?
F12 C23 F11 106.3(3) . . ?
F10 C23 F11 105.9(3) . . ?
F12 C23 C22 111.6(3) . . ?
F10 C23 C22 113.4(2) . . ?
F11 C23 C22 111.7(2) . . ?
C22 C24 C17 120.4(2) . . ?
C22 C24 H24 119.8 . . ?
C17 C24 H24 119.8 . . ?
C27 C25 C26 111.93(19) . . ?
C27 C25 P1 111.22(15) . . ?
C26 C25 P1 113.06(15) . . ?
C27 C25 H25 106.7 . . ?
C26 C25 H25 106.7 . . ?
P1 C25 H25 106.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C27 C28 107.35(18) . . ?
C31 C27 C25 125.34(18) . . ?
C28 C27 C25 127.24(18) . . ?
C31 C27 Fe1 68.70(14) . . ?
C28 C27 Fe1 69.31(13) . . ?
C25 C27 Fe1 129.50(16) . . ?
C29 C28 C27 107.06(18) . . ?
C29 C28 C37 128.61(18) . . ?
C27 C28 C37 124.30(18) . . ?
C29 C28 Fe1 68.03(13) . . ?
C27 C28 Fe1 69.58(13) . . ?
C37 C28 Fe1 125.90(16) . . ?
C30 C29 C28 108.79(19) . . ?
C30 C29 Fe1 69.40(13) . . ?
C28 C29 Fe1 71.03(13) . . ?
C30 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
Fe1 C29 H29 125.6 . . ?
C31 C30 C29 107.96(19) . . ?
C31 C30 Fe1 70.32(13) . . ?
C29 C30 Fe1 69.45(13) . . ?
C31 C30 H30 126.0 . . ?
C29 C30 H30 126.0 . . ?
Fe1 C30 H30 125.8 . . ?
C30 C31 C27 108.83(19) . . ?
C30 C31 Fe1 68.89(14) . . ?
C27 C31 Fe1 70.61(13) . . ?
C30 C31 H31 125.6 . . ?
C27 C31 H31 125.6 . . ?
Fe1 C31 H31 126.5 . . ?
C33 C32 C36 108.4(3) . . ?
C33 C32 Fe1 70.64(16) . . ?
C36 C32 Fe1 69.93(18) . . ?
C33 C32 H32 125.8 . . ?
C36 C32 H32 125.8 . . ?
Fe1 C32 H32 125.2 . . ?
C32 C33 C34 108.0(3) . . ?
C32 C33 Fe1 69.22(16) . . ?
C34 C33 Fe1 69.76(15) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
Fe1 C33 H33 126.6 . . ?
C35 C34 C33 107.6(3) . . ?
C35 C34 Fe1 69.53(17) . . ?
C33 C34 Fe1 69.81(15) . . ?
C35 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
Fe1 C34 H34 126.0 . . ?
C34 C35 C36 108.4(3) . . ?
C34 C35 Fe1 70.20(17) . . ?
C36 C35 Fe1 69.69(19) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 H35 125.8 . . ?
Fe1 C35 H35 125.9 . . ?
C35 C36 C32 107.5(3) . . ?
C35 C36 Fe1 69.88(19) . . ?
C32 C36 Fe1 69.44(18) . . ?
C35 C36 H36 126.2 . . ?
C32 C36 H36 126.2 . . ?
Fe1 C36 H36 126.0 . . ?
C38 C37 C42 117.62(19) . . ?
C38 C37 C28 116.92(19) . . ?
C42 C37 C28 125.44(18) . . ?
C39 C38 C37 122.7(2) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C38 119.1(2) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 119.7(2) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 121.8(2) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 119.04(19) . . ?
C41 C42 P2 117.60(16) . . ?
C37 C42 P2 123.29(15) . . ?
C44 C43 C48 118.1(2) . . ?
C44 C43 P2 119.56(16) . . ?
C48 C43 P2 122.21(19) . . ?
C45 C44 C43 121.5(2) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 119.9(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C54 C49 C50 119.3(2) . . ?
C54 C49 P2 121.10(19) . . ?
C50 C49 P2 119.47(19) . . ?
C51 C50 C49 120.8(3) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.3(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 119.5(3) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
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 C2 1.877(2) . yes
Ru1 C1 1.893(2) . yes
Ru1 P1 2.3333(6) . yes
Ru1 S1 2.3811(5) . yes
Ru1 Ru3 2.7518(2) . yes
Ru1 Ru2 2.9054(2) . yes
Ru1 H1 1.71(4) . yes
Ru2 C4 1.889(2) . yes
Ru2 C3 1.904(2) . yes
Ru2 P2 2.3502(6) . yes
Ru2 S1 2.3728(5) . yes
Ru2 Ru3 2.8818(2) . yes
Ru2 H2 1.81(4) . yes
Ru2 H1 1.74(4) . yes
Ru3 C7 1.886(2) . yes
Ru3 C6 1.915(2) . yes
Ru3 C5 1.938(2) . yes
Ru3 S1 2.3558(5) . yes
Ru3 H2 1.69(4) . yes
Fe1 C30 2.028(2) . ?
Fe1 C29 2.029(2) . ?
Fe1 C32 2.039(3) . ?
Fe1 C36 2.046(3) . ?
Fe1 C31 2.047(2) . ?
Fe1 C35 2.048(3) . ?
Fe1 C34 2.057(3) . ?
Fe1 C33 2.058(3) . ?
Fe1 C28 2.069(2) . ?
Fe1 C27 2.073(2) . ?
P1 C17 1.832(2) . ?
P1 C16 1.846(2) . ?
P1 C25 1.882(2) . ?
P2 C49 1.815(2) . ?
P2 C42 1.837(2) . ?
P2 C43 1.841(2) . ?
F1 C11 1.300(4) . ?
F2 C11 1.297(4) . ?
F3 C11 1.346(4) . ?
F4 C14 1.265(8) . ?
F5 C14 1.396(8) . ?
F6 C14 1.339(13) . ?
F4B C14 1.361(9) . ?
F5B C14 1.266(9) . ?
F6B C14 1.249(11) . ?
F7 C20 1.313(5) . ?
F8 C20 1.320(5) . ?
F9 C20 1.324(3) . ?
F10 C23 1.323(3) . ?
F11 C23 1.336(3) . ?
F12 C23 1.319(4) . ?
O1 C1 1.144(3) . ?
O2 C2 1.147(3) . ?
O3 C3 1.135(3) . ?
O4 C4 1.138(3) . ?
O5 C5 1.135(3) . ?
O6 C6 1.136(3) . ?
O7 C7 1.145(3) . ?
C9 C10 1.397(3) . ?
C9 C16 1.399(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.389(5) . ?
C10 C11 1.506(4) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.397(4) . ?
C13 C14 1.506(4) . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C17 C24 1.395(3) . ?
C17 C18 1.400(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.385(3) . ?
C19 C20 1.500(3) . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 C24 1.390(3) . ?
C22 C23 1.504(3) . ?
C24 H24 0.9500 . ?
C25 C27 1.505(3) . ?
C25 C26 1.538(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C31 1.433(3) . ?
C27 C28 1.454(3) . ?
C28 C29 1.434(3) . ?
C28 C37 1.487(3) . ?
C29 C30 1.426(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.420(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.406(5) . ?
C32 C36 1.418(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.415(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.401(3) . ?
C37 C42 1.416(3) . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(3) . ?
C41 H41 0.9500 . ?
C43 C44 1.396(3) . ?
C43 C48 1.402(3) . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.392(3) . ?
C49 C50 1.396(4) . ?
C50 C51 1.387(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
