#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:26:10 +0300 (Tue, 05 May 2020) $
#$Revision: 251648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703618.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_7703618
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         '(C49 H50 Fe O7 P2 Ru3 S), 1/4(C7H14)'
_chemical_formula_sum            'C49 H50 Fe O7 P2 Ru3 S'
_chemical_formula_weight         1203.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4751(2)
_cell_length_b                   17.5460(4)
_cell_length_c                   30.9412(8)
_cell_measurement_reflns_used    6668
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.0450
_cell_measurement_theta_min      2.6130
_cell_volume                     5686.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16529
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.053
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 4010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0322
_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)+(0.0216P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                10724
_reflns_number_total             12194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04799a2.cif
_cod_data_source_block           af372_sq
_cod_depositor_comments
'Adding full bibliography for 7703615--7703621.cif.'
_cod_database_code               7703618
_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   0.804
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 0.63536(4) 0.33003(2) 0.36348(2) 0.02037(9) Uani 1 1 d . . . . .
H1 H 0.522(5) 0.394(2) 0.3325(14) 0.019(13) Uiso 1 1 d . . . . .
H2 H 0.628(7) 0.386(3) 0.269(2) 0.08(2) Uiso 1 1 d . . . . .
Ru2 Ru 0.48335(4) 0.34313(2) 0.28443(2) 0.01975(9) Uani 1 1 d . . . . .
Ru3 Ru 0.75622(4) 0.31133(2) 0.28525(2) 0.02420(10) Uani 1 1 d . . . . .
Fe2 Fe 0.28221(9) 0.57535(4) 0.40397(3) 0.0372(2) Uani 1 1 d . . . . .
S1 S 0.58883(13) 0.23432(7) 0.31202(5) 0.0236(3) Uani 1 1 d . . . . .
P1 P 0.49171(12) 0.31199(7) 0.42038(4) 0.0190(3) Uani 1 1 d . . . . .
P2 P 0.40616(13) 0.46564(7) 0.26385(4) 0.0224(3) Uani 1 1 d . . . . .
O1 O 0.7547(5) 0.4819(2) 0.38890(14) 0.0509(12) Uani 1 1 d . . . . .
O2 O 0.8166(4) 0.2323(2) 0.41454(15) 0.0488(12) Uani 1 1 d . . . . .
O3 O 0.4572(5) 0.2727(2) 0.19574(14) 0.0508(13) Uani 1 1 d . . . . .
O4 O 0.2249(4) 0.2769(2) 0.30771(13) 0.0345(10) Uani 1 1 d . . . . .
O5 O 0.8044(6) 0.2842(3) 0.18897(15) 0.0663(16) Uani 1 1 d . . . . .
O6 O 0.9315(4) 0.4477(2) 0.30123(14) 0.0399(11) Uani 1 1 d . . . . .
O7 O 0.9490(4) 0.1956(2) 0.31763(16) 0.0531(13) Uani 1 1 d . . . . .
C1 C 0.7065(5) 0.4256(3) 0.37995(18) 0.0304(13) Uani 1 1 d . . . . .
C2 C 0.7515(6) 0.2715(3) 0.39454(19) 0.0324(13) Uani 1 1 d . . . . .
C3 C 0.4632(6) 0.3007(3) 0.22858(19) 0.0314(13) Uani 1 1 d . . . . .
C4 C 0.3207(5) 0.3057(3) 0.30046(17) 0.0272(12) Uani 1 1 d . . . . .
C5 C 0.7852(6) 0.2913(3) 0.2246(2) 0.0405(16) Uani 1 1 d . . . . .
C6 C 0.8627(6) 0.3976(3) 0.29461(18) 0.0314(13) Uani 1 1 d . . . . .
C7 C 0.8794(6) 0.2404(3) 0.3051(2) 0.0350(14) Uani 1 1 d . . . . .
C8 C 0.4982(5) 0.2114(2) 0.43883(16) 0.0215(11) Uani 1 1 d . . . . .
C9 C 0.4851(6) 0.1533(3) 0.40912(17) 0.0319(13) Uani 1 1 d . . . . .
H9 H 0.465026 0.165540 0.379994 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5005(6) 0.0777(3) 0.4206(2) 0.0374(15) Uani 1 1 d . . . . .
H10 H 0.489645 0.038520 0.399799 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5317(7) 0.0601(3) 0.4624(2) 0.0439(17) Uani 1 1 d . . . . .
H11 H 0.543928 0.008366 0.470552 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5452(8) 0.1161(3) 0.4923(2) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.566759 0.103536 0.521278 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5273(6) 0.1921(3) 0.48061(19) 0.0383(15) Uani 1 1 d . . . . .
H13 H 0.535524 0.230901 0.501825 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5228(5) 0.3604(3) 0.47179(17) 0.0251(12) Uani 1 1 d . . . . .
C15 C 0.6460(6) 0.3812(3) 0.48352(19) 0.0334(13) Uani 1 1 d . . . . .
H15 H 0.714358 0.371969 0.464051 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6710(7) 0.4152(3) 0.5231(2) 0.0456(17) Uani 1 1 d . . . . .
H16 H 0.756037 0.428417 0.530731 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5722(7) 0.4298(4) 0.5512(2) 0.0502(19) Uani 1 1 d . . . . .
H17 H 0.589069 0.453787 0.578074 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4499(7) 0.4099(3) 0.5406(2) 0.0448(17) Uani 1 1 d . . . . .
H18 H 0.382101 0.420695 0.560079 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4244(6) 0.3735(3) 0.50113(19) 0.0332(14) Uani 1 1 d . . . . .
H19 H 0.339865 0.357819 0.494422 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3238(4) 0.3302(3) 0.40948(16) 0.0202(10) Uani 1 1 d . . . . .
C21 C 0.2365(5) 0.2709(3) 0.41636(17) 0.0239(11) Uani 1 1 d . . . . .
H21 H 0.266110 0.225293 0.429505 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1091(5) 0.2759(3) 0.40484(18) 0.0270(12) Uani 1 1 d . . . . .
H22 H 0.052497 0.234679 0.410138 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0655(5) 0.3423(3) 0.38540(17) 0.0281(12) Uani 1 1 d . . . . .
H23 H -0.020983 0.346424 0.376400 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1488(5) 0.4025(3) 0.37926(17) 0.0269(12) Uani 1 1 d . . . . .
H24 H 0.117182 0.447785 0.366310 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2775(5) 0.3997(3) 0.39121(16) 0.0212(11) Uani 1 1 d . . . . .
C26 C 0.3547(5) 0.4705(3) 0.38580(17) 0.0256(12) Uani 1 1 d . . . . .
C27 C 0.4302(6) 0.5052(3) 0.41954(19) 0.0331(14) Uani 1 1 d . . . . .
H27 H 0.446153 0.484357 0.447360 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4758(7) 0.5753(3) 0.4038(2) 0.0443(17) Uani 1 1 d . . . . .
H28 H 0.528692 0.609712 0.419307 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4302(6) 0.5862(3) 0.3613(2) 0.0389(15) Uani 1 1 d . . . . .
H29 H 0.446691 0.629332 0.343650 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3556(6) 0.5218(3) 0.34940(18) 0.0310(13) Uani 1 1 d . . . . .
C31 C 0.1084(8) 0.5609(4) 0.4338(2) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.066725 0.513824 0.439514 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1955(9) 0.5974(4) 0.4615(2) 0.068(3) Uani 1 1 d . . . . .
H32 H 0.223951 0.579239 0.488743 0.081 Uiso 1 1 calc R U . . .
C33 C 0.2339(9) 0.6676(3) 0.4408(2) 0.067(2) Uani 1 1 d . . . . .
H33 H 0.291409 0.704396 0.452098 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1708(9) 0.6713(4) 0.4010(2) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.178715 0.711254 0.380463 0.082 Uiso 1 1 calc R U . . .
C35 C 0.0931(8) 0.6055(4) 0.3963(2) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.040301 0.593780 0.372249 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2975(6) 0.5121(3) 0.30517(17) 0.0307(13) Uani 1 1 d . . . . .
H36 H 0.224051 0.476325 0.309039 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2387(7) 0.5880(3) 0.2886(2) 0.056(2) Uani 1 1 d . . . . .
H37A H 0.304944 0.618269 0.274275 0.084 Uiso 1 1 calc R U . . .
H37B H 0.204051 0.616752 0.313104 0.084 Uiso 1 1 calc R U . . .
H37C H 0.170097 0.576831 0.268043 0.084 Uiso 1 1 calc R U . . .
C38 C 0.3032(5) 0.4587(3) 0.21494(19) 0.0281(12) Uani 1 1 d . . . . .
H38 H 0.350024 0.423307 0.195207 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1752(6) 0.4193(4) 0.2233(2) 0.0444(17) Uani 1 1 d . . . . .
H39A H 0.189917 0.371888 0.239950 0.053 Uiso 1 1 calc R U . . .
H39B H 0.120274 0.453138 0.240962 0.053 Uiso 1 1 calc R U . . .
C40 C 0.1077(8) 0.4003(4) 0.1816(2) 0.068(2) Uani 1 1 d . . . . .
H40A H 0.023562 0.377472 0.188230 0.082 Uiso 1 1 calc R U . . .
H40B H 0.158442 0.362154 0.165483 0.082 Uiso 1 1 calc R U . . .
C41 C 0.0885(7) 0.4716(4) 0.1531(2) 0.065(2) Uani 1 1 d . . . . .
H41A H 0.049789 0.456475 0.125236 0.078 Uiso 1 1 calc R U . . .
H41B H 0.029352 0.507312 0.167710 0.078 Uiso 1 1 calc R U . . .
C42 C 0.2157(7) 0.5114(4) 0.1448(2) 0.0490(18) Uani 1 1 d . . . . .
H42A H 0.272062 0.477406 0.127847 0.059 Uiso 1 1 calc R U . . .
H42B H 0.201058 0.558329 0.127807 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2804(6) 0.5317(3) 0.18740(18) 0.0371(15) Uani 1 1 d . . . . .
H43A H 0.226012 0.567738 0.203722 0.044 Uiso 1 1 calc R U . . .
H43B H 0.363064 0.556936 0.181510 0.044 Uiso 1 1 calc R U . . .
C44 C 0.5323(5) 0.5341(3) 0.24686(18) 0.0277(12) Uani 1 1 d . . . . .
H44 H 0.490128 0.583928 0.240295 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5993(6) 0.5062(3) 0.20514(19) 0.0372(15) Uani 1 1 d . . . . .
H45A H 0.641533 0.456709 0.210814 0.045 Uiso 1 1 calc R U . . .
H45B H 0.534681 0.498233 0.182219 0.045 Uiso 1 1 calc R U . . .
C46 C 0.6975(6) 0.5633(4) 0.1897(2) 0.0501(18) Uani 1 1 d . . . . .
H46A H 0.654386 0.611606 0.182006 0.060 Uiso 1 1 calc R U . . .
H46B H 0.740156 0.543444 0.163469 0.060 Uiso 1 1 calc R U . . .
C47 C 0.7977(6) 0.5787(4) 0.2247(2) 0.0500(19) Uani 1 1 d . . . . .
H47A H 0.847295 0.531617 0.230125 0.060 Uiso 1 1 calc R U . . .
H47B H 0.857650 0.618418 0.214420 0.060 Uiso 1 1 calc R U . . .
C48 C 0.7349(6) 0.6049(3) 0.2664(2) 0.0494(18) Uani 1 1 d . . . . .
H48A H 0.694623 0.655228 0.261776 0.059 Uiso 1 1 calc R U . . .
H48B H 0.801054 0.610780 0.289061 0.059 Uiso 1 1 calc R U . . .
C49 C 0.6340(6) 0.5483(3) 0.28197(19) 0.0337(13) Uani 1 1 d . . . . .
H49A H 0.592221 0.568563 0.308278 0.040 Uiso 1 1 calc R U . . .
H49B H 0.675621 0.499501 0.289582 0.040 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru1 C1 95.3(2) . . ?
C2 Ru1 P1 87.54(17) . . ?
C1 Ru1 P1 99.76(17) . . ?
C2 Ru1 S1 95.18(17) . . ?
C1 Ru1 S1 152.38(17) . . ?
P1 Ru1 S1 106.16(5) . . ?
C2 Ru1 Ru3 95.03(18) . . ?
C1 Ru1 Ru3 99.22(17) . . ?
P1 Ru1 Ru3 160.52(4) . . ?
S1 Ru1 Ru3 54.40(3) . . ?
C2 Ru1 Ru2 146.18(18) . . ?
C1 Ru1 Ru2 111.56(16) . . ?
P1 Ru1 Ru2 106.85(3) . . ?
S1 Ru1 Ru2 51.77(3) . . ?
Ru3 Ru1 Ru2 61.615(14) . . ?
C2 Ru1 H1 177.1(13) . . ?
C1 Ru1 H1 81.8(13) . . ?
P1 Ru1 H1 93.3(14) . . ?
S1 Ru1 H1 87.2(13) . . ?
Ru3 Ru1 H1 85.1(14) . . ?
Ru2 Ru1 H1 35.9(13) . . ?
C4 Ru2 C3 90.1(2) . . ?
C4 Ru2 S1 92.64(15) . . ?
C3 Ru2 S1 93.68(16) . . ?
C4 Ru2 P2 94.44(15) . . ?
C3 Ru2 P2 94.18(16) . . ?
S1 Ru2 P2 169.40(5) . . ?
C4 Ru2 Ru3 144.59(15) . . ?
C3 Ru2 Ru3 92.41(18) . . ?
S1 Ru2 Ru3 51.96(3) . . ?
P2 Ru2 Ru3 120.54(4) . . ?
C4 Ru2 Ru1 104.09(16) . . ?
C3 Ru2 Ru1 142.40(17) . . ?
S1 Ru2 Ru1 51.76(3) . . ?
P2 Ru2 Ru1 118.59(4) . . ?
Ru3 Ru2 Ru1 56.210(14) . . ?
C4 Ru2 H1 99.2(15) . . ?
C3 Ru2 H1 169.8(15) . . ?
S1 Ru2 H1 90.0(14) . . ?
P2 Ru2 H1 81.1(13) . . ?
Ru3 Ru2 H1 82.4(16) . . ?
Ru1 Ru2 H1 38.7(14) . . ?
C4 Ru2 H2 175(2) . . ?
C3 Ru2 H2 91(2) . . ?
S1 Ru2 H2 92(2) . . ?
P2 Ru2 H2 81(2) . . ?
Ru3 Ru2 H2 40(2) . . ?
Ru1 Ru2 H2 78(2) . . ?
H1 Ru2 H2 79(3) . . ?
C7 Ru3 C6 94.3(2) . . ?
C7 Ru3 C5 95.1(3) . . ?
C6 Ru3 C5 101.5(2) . . ?
C7 Ru3 S1 90.88(17) . . ?
C6 Ru3 S1 146.78(17) . . ?
C5 Ru3 S1 110.66(18) . . ?
C7 Ru3 Ru1 96.07(18) . . ?
C6 Ru3 Ru1 92.36(17) . . ?
C5 Ru3 Ru1 161.43(19) . . ?
S1 Ru3 Ru1 54.44(3) . . ?
C7 Ru3 Ru2 142.80(17) . . ?
C6 Ru3 Ru2 115.12(16) . . ?
C5 Ru3 Ru2 100.4(2) . . ?
S1 Ru3 Ru2 52.01(3) . . ?
Ru1 Ru3 Ru2 62.175(15) . . ?
C7 Ru3 H2 176.1(18) . . ?
C6 Ru3 H2 84.8(19) . . ?
C5 Ru3 H2 88.8(18) . . ?
S1 Ru3 H2 88(2) . . ?
Ru1 Ru3 H2 80.2(19) . . ?
Ru2 Ru3 H2 36(2) . . ?
C28 Fe2 C32 116.6(3) . . ?
C28 Fe2 C27 40.5(2) . . ?
C32 Fe2 C27 104.3(3) . . ?
C28 Fe2 C33 104.4(3) . . ?
C32 Fe2 C33 41.5(2) . . ?
C27 Fe2 C33 122.4(3) . . ?
C28 Fe2 C29 40.6(2) . . ?
C32 Fe2 C29 152.3(3) . . ?
C27 Fe2 C29 68.4(2) . . ?
C33 Fe2 C29 118.3(3) . . ?
C28 Fe2 C34 124.7(3) . . ?
C32 Fe2 C34 68.2(3) . . ?
C27 Fe2 C34 160.0(3) . . ?
C33 Fe2 C34 40.0(3) . . ?
C29 Fe2 C34 109.0(3) . . ?
C28 Fe2 C31 152.3(3) . . ?
C32 Fe2 C31 40.1(3) . . ?
C27 Fe2 C31 119.5(3) . . ?
C33 Fe2 C31 68.2(3) . . ?
C29 Fe2 C31 166.5(3) . . ?
C34 Fe2 C31 67.5(3) . . ?
C28 Fe2 C35 163.7(3) . . ?
C32 Fe2 C35 67.9(3) . . ?
C27 Fe2 C35 155.8(3) . . ?
C33 Fe2 C35 67.9(3) . . ?
C29 Fe2 C35 129.0(3) . . ?
C34 Fe2 C35 40.4(3) . . ?
C31 Fe2 C35 40.0(3) . . ?
C28 Fe2 C26 68.4(2) . . ?
C32 Fe2 C26 124.8(2) . . ?
C27 Fe2 C26 41.2(2) . . ?
C33 Fe2 C26 161.3(3) . . ?
C29 Fe2 C26 68.2(2) . . ?
C34 Fe2 C26 158.0(3) . . ?
C31 Fe2 C26 109.7(2) . . ?
C35 Fe2 C26 123.3(3) . . ?
C28 Fe2 C30 68.2(2) . . ?
C32 Fe2 C30 163.9(2) . . ?
C27 Fe2 C30 68.8(2) . . ?
C33 Fe2 C30 154.4(2) . . ?
C29 Fe2 C30 40.3(2) . . ?
C34 Fe2 C30 123.0(3) . . ?
C31 Fe2 C30 129.5(3) . . ?
C35 Fe2 C30 112.2(3) . . ?
C26 Fe2 C30 40.69(19) . . ?
Ru3 S1 Ru1 71.16(4) . . ?
Ru3 S1 Ru2 76.03(4) . . ?
Ru1 S1 Ru2 76.47(4) . . ?
C20 P1 C14 104.6(2) . . ?
C20 P1 C8 105.0(2) . . ?
C14 P1 C8 99.6(2) . . ?
C20 P1 Ru1 117.32(16) . . ?
C14 P1 Ru1 118.48(18) . . ?
C8 P1 Ru1 109.69(16) . . ?
C44 P2 C38 102.9(2) . . ?
C44 P2 C36 109.8(2) . . ?
C38 P2 C36 103.2(3) . . ?
C44 P2 Ru2 114.63(17) . . ?
C38 P2 Ru2 110.80(16) . . ?
C36 P2 Ru2 114.29(16) . . ?
O1 C1 Ru1 176.6(5) . . ?
O2 C2 Ru1 175.5(5) . . ?
O3 C3 Ru2 175.9(5) . . ?
O4 C4 Ru2 173.3(5) . . ?
O5 C5 Ru3 175.7(5) . . ?
O6 C6 Ru3 176.8(5) . . ?
O7 C7 Ru3 176.9(5) . . ?
C13 C8 C9 117.9(4) . . ?
C13 C8 P1 122.2(4) . . ?
C9 C8 P1 119.6(4) . . ?
C8 C9 C10 121.7(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.8(5) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C19 118.3(5) . . ?
C15 C14 P1 120.9(4) . . ?
C19 C14 P1 120.7(4) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.1(6) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.1(6) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C25 118.2(4) . . ?
C21 C20 P1 118.2(4) . . ?
C25 C20 P1 123.4(4) . . ?
C22 C21 C20 122.9(5) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 118.8(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 123.1(5) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C20 117.4(4) . . ?
C24 C25 C26 117.7(5) . . ?
C20 C25 C26 124.8(5) . . ?
C30 C26 C27 107.4(5) . . ?
C30 C26 C25 127.7(5) . . ?
C27 C26 C25 124.5(5) . . ?
C30 C26 Fe2 70.1(3) . . ?
C27 C26 Fe2 68.3(3) . . ?
C25 C26 Fe2 120.7(4) . . ?
C28 C27 C26 107.7(5) . . ?
C28 C27 Fe2 69.4(4) . . ?
C26 C27 Fe2 70.6(3) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
Fe2 C27 H27 125.5 . . ?
C27 C28 C29 109.0(5) . . ?
C27 C28 Fe2 70.1(4) . . ?
C29 C28 Fe2 70.4(4) . . ?
C27 C28 H28 125.5 . . ?
C29 C28 H28 125.5 . . ?
Fe2 C28 H28 125.6 . . ?
C28 C29 C30 108.7(5) . . ?
C28 C29 Fe2 69.1(4) . . ?
C30 C29 Fe2 71.1(3) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 H29 125.7 . . ?
Fe2 C29 H29 125.7 . . ?
C29 C30 C26 107.2(5) . . ?
C29 C30 C36 123.2(5) . . ?
C26 C30 C36 129.5(5) . . ?
C29 C30 Fe2 68.5(3) . . ?
C26 C30 Fe2 69.3(3) . . ?
C36 C30 Fe2 129.7(4) . . ?
C32 C31 C35 108.7(7) . . ?
C32 C31 Fe2 69.0(5) . . ?
C35 C31 Fe2 70.2(4) . . ?
C32 C31 H31 125.6 . . ?
C35 C31 H31 125.6 . . ?
Fe2 C31 H31 126.7 . . ?
C31 C32 C33 107.5(7) . . ?
C31 C32 Fe2 70.8(4) . . ?
C33 C32 Fe2 69.5(4) . . ?
C31 C32 H32 126.3 . . ?
C33 C32 H32 126.3 . . ?
Fe2 C32 H32 125.0 . . ?
C34 C33 C32 107.3(7) . . ?
C34 C33 Fe2 70.3(4) . . ?
C32 C33 Fe2 68.9(3) . . ?
C34 C33 H33 126.3 . . ?
C32 C33 H33 126.3 . . ?
Fe2 C33 H33 126.0 . . ?
C33 C34 C35 108.9(6) . . ?
C33 C34 Fe2 69.7(4) . . ?
C35 C34 Fe2 70.4(4) . . ?
C33 C34 H34 125.6 . . ?
C35 C34 H34 125.6 . . ?
Fe2 C34 H34 125.9 . . ?
C31 C35 C34 107.6(7) . . ?
C31 C35 Fe2 69.7(4) . . ?
C34 C35 Fe2 69.3(5) . . ?
C31 C35 H35 126.2 . . ?
C34 C35 H35 126.2 . . ?
Fe2 C35 H35 126.4 . . ?
C30 C36 C37 111.2(4) . . ?
C30 C36 P2 114.7(4) . . ?
C37 C36 P2 112.6(4) . . ?
C30 C36 H36 105.8 . . ?
C37 C36 H36 105.8 . . ?
P2 C36 H36 105.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 109.3(5) . . ?
C39 C38 P2 113.5(4) . . ?
C43 C38 P2 118.7(4) . . ?
C39 C38 H38 104.6 . . ?
C43 C38 H38 104.6 . . ?
P2 C38 H38 104.6 . . ?
C40 C39 C38 111.4(5) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 C41 111.8(6) . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 110.7(6) . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 110.5(6) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C38 110.5(5) . . ?
C42 C43 H43A 109.6 . . ?
C38 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C38 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C49 C44 C45 109.0(5) . . ?
C49 C44 P2 113.3(4) . . ?
C45 C44 P2 110.6(3) . . ?
C49 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
P2 C44 H44 107.9 . . ?
C46 C45 C44 111.2(5) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 111.1(5) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 110.9(5) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C49 111.7(5) . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C44 111.2(5) . . ?
C48 C49 H49A 109.4 . . ?
C44 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C44 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
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 1.860(6) . yes
Ru1 C1 1.904(6) . yes
Ru1 P1 2.3376(13) . yes
Ru1 S1 2.3649(14) . yes
Ru1 Ru3 2.7511(6) . yes
Ru1 Ru2 2.9276(6) . yes
Ru1 H1 1.90(4) . yes
Ru2 C4 1.892(6) . yes
Ru2 C3 1.893(6) . yes
Ru2 S1 2.3653(13) . yes
Ru2 P2 2.3833(13) . yes
Ru2 Ru3 2.9123(6) . yes
Ru2 H1 1.78(4) . yes
Ru2 H2 1.76(7) . yes
Ru3 C7 1.896(6) . yes
Ru3 C6 1.902(6) . yes
Ru3 C5 1.934(7) . yes
Ru3 S1 2.3635(13) . yes
Ru3 H2 1.94(7) . yes
Fe2 C28 2.028(7) . ?
Fe2 C32 2.034(7) . ?
Fe2 C27 2.037(6) . ?
Fe2 C33 2.042(6) . ?
Fe2 C29 2.045(6) . ?
Fe2 C34 2.050(6) . ?
Fe2 C31 2.057(7) . ?
Fe2 C35 2.064(8) . ?
Fe2 C26 2.068(5) . ?
Fe2 C30 2.079(5) . ?
P1 C20 1.820(5) . ?
P1 C14 1.832(5) . ?
P1 C8 1.857(5) . ?
P2 C44 1.862(5) . ?
P2 C38 1.862(6) . ?
P2 C36 1.896(5) . ?
O1 C1 1.143(6) . ?
O2 C2 1.149(6) . ?
O3 C3 1.131(6) . ?
O4 C4 1.146(6) . ?
O5 C5 1.126(7) . ?
O6 C6 1.155(6) . ?
O7 C7 1.140(6) . ?
C8 C13 1.371(7) . ?
C8 C9 1.379(7) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.389(8) . ?
C14 C19 1.393(8) . ?
C15 C16 1.387(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.400(6) . ?
C20 C25 1.429(6) . ?
C21 C22 1.385(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.492(7) . ?
C26 C30 1.442(7) . ?
C26 C27 1.444(8) . ?
C27 C28 1.406(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.412(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.422(8) . ?
C29 H29 0.9500 . ?
C30 C36 1.507(8) . ?
C31 C32 1.405(11) . ?
C31 C35 1.411(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.445(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.554(7) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.531(7) . ?
C38 C43 1.556(7) . ?
C38 H38 1.0000 . ?
C39 C40 1.509(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.544(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.526(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.541(8) . ?
C44 C45 1.549(7) . ?
C44 H44 1.0000 . ?
C45 C46 1.514(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.531(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.527(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
