# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_af1aa
_audit_block_doi                 10.5517/cc12c78y
_database_code_depnum_ccdc_archive 'CCDC 993899'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4CC02319F 2014
_audit_update_record             
;
2014-03-26 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   10.9799(5)
_cell_length_b                   14.7027(5)
_cell_length_c                   35.1126(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5668.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8848
_cell_measurement_theta_min      3.2650
_cell_measurement_theta_max      27.8710

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray micro-source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source (Mo) at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31467
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12988
_reflns_number_gt                9659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0221P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         12988
_refine_ls_number_parameters     721
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.38074(4) -0.00551(3) 0.063509(11) 0.02397(11) Uani 1 1 d . . .
Ru2 Ru 0.26643(4) 0.16002(3) 0.090278(11) 0.02675(12) Uani 1 1 d . . .
Ru3 Ru 0.38037(5) 0.16296(3) 0.020429(12) 0.03529(13) Uani 1 1 d . . .
Fe1 Fe 0.08358(8) -0.15696(6) 0.18195(2) 0.0307(2) Uani 1 1 d . . .
S4 S 0.47671(15) 0.13404(11) 0.07881(4) 0.0371(4) Uani 1 1 d . . .
P1 P 0.23733(15) -0.11577(10) 0.04425(4) 0.0251(3) Uani 1 1 d . . .
P2 P 0.21474(14) 0.14856(10) 0.15455(4) 0.0254(3) Uani 1 1 d . . .
F1 F 0.3023(4) 0.1416(4) 0.30931(10) 0.0794(16) Uani 1 1 d . . .
F2 F 0.3806(5) 0.2702(4) 0.30006(12) 0.0965(17) Uani 1 1 d . . .
F3 F 0.4940(4) 0.1623(5) 0.31655(10) 0.1015(19) Uani 1 1 d . . .
F4 F 0.7615(4) 0.1266(4) 0.20647(14) 0.0994(19) Uani 1 1 d . . .
F5 F 0.6872(4) 0.1036(6) 0.15261(14) 0.155(3) Uani 1 1 d . . .
F6 F 0.6906(5) 0.0001(5) 0.1919(2) 0.145(3) Uani 1 1 d . . .
F7 F -0.2032(6) 0.4510(4) 0.15289(19) 0.148(3) Uani 1 1 d . . .
F8 F -0.2343(7) 0.3364(8) 0.1837(3) 0.218(5) Uani 1 1 d . . .
F9 F -0.2045(7) 0.3300(7) 0.1252(3) 0.217(5) Uani 1 1 d . . .
F10 F 0.1883(7) 0.5380(4) 0.22192(16) 0.157(3) Uani 1 1 d . . .
F11 F 0.2326(9) 0.5591(4) 0.1680(2) 0.171(3) Uani 1 1 d . . .
F12 F 0.3462(7) 0.4747(4) 0.2006(3) 0.212(4) Uani 1 1 d U . .
O1 O 0.5827(4) -0.0902(4) 0.01715(13) 0.0623(15) Uani 1 1 d . . .
O2 O 0.4889(4) -0.0963(3) 0.13319(12) 0.0525(13) Uani 1 1 d . . .
O3 O 0.0038(4) 0.1678(4) 0.06355(12) 0.0570(13) Uani 1 1 d . . .
O4 O 0.2881(6) 0.3639(3) 0.09623(12) 0.0684(17) Uani 1 1 d . . .
O5 O 0.4206(6) 0.3670(3) 0.01987(14) 0.0751(19) Uani 1 1 d . . .
O6 O 0.5832(6) 0.1183(4) -0.03624(17) 0.094(2) Uani 1 1 d . . .
O7 O 0.1794(5) 0.1889(4) -0.03814(14) 0.0780(19) Uani 1 1 d . . .
C1 C 0.5056(6) -0.0575(5) 0.03480(17) 0.0401(17) Uani 1 1 d . . .
C2 C 0.4400(6) -0.0639(4) 0.10826(18) 0.0333(15) Uani 1 1 d . . .
C3 C 0.1023(6) 0.1638(4) 0.07362(14) 0.0349(15) Uani 1 1 d . . .
C4 C 0.2784(7) 0.2861(4) 0.09359(15) 0.0425(18) Uani 1 1 d . . .
C5 C 0.4075(7) 0.2904(5) 0.02051(17) 0.049(2) Uani 1 1 d . . .
C6 C 0.5085(7) 0.1356(5) -0.0152(2) 0.054(2) Uani 1 1 d . . .
C7 C 0.2540(8) 0.1781(4) -0.01546(18) 0.0498(19) Uani 1 1 d . . .
C8 C 0.2323(6) -0.1229(4) -0.00803(14) 0.0318(15) Uani 1 1 d . . .
C9 C 0.1994(6) -0.0466(5) -0.02916(16) 0.0418(17) Uani 1 1 d . . .
H9 H 0.1696 0.0060 -0.0165 0.050 Uiso 1 1 calc R . .
C10 C 0.2097(6) -0.0466(5) -0.06909(17) 0.052(2) Uani 1 1 d . . .
H10 H 0.1868 0.0054 -0.0835 0.062 Uiso 1 1 calc R . .
C11 C 0.2534(8) -0.1230(5) -0.08689(17) 0.065(2) Uani 1 1 d . . .
H11 H 0.2615 -0.1237 -0.1138 0.078 Uiso 1 1 calc R . .
C12 C 0.2856(8) -0.1986(5) -0.06602(18) 0.070(3) Uani 1 1 d . . .
H12 H 0.3154 -0.2511 -0.0788 0.084 Uiso 1 1 calc R . .
C13 C 0.2753(7) -0.1992(4) -0.02706(16) 0.049(2) Uani 1 1 d . . .
H13 H 0.2977 -0.2520 -0.0131 0.058 Uiso 1 1 calc R . .
C14 C 0.2649(7) -0.2349(4) 0.05608(14) 0.0376(17) Uani 1 1 d . . .
C15 C 0.3793(8) -0.2652(4) 0.06539(17) 0.0485(18) Uani 1 1 d . . .
H15 H 0.4455 -0.2236 0.0658 0.058 Uiso 1 1 calc R . .
C16 C 0.3993(10) -0.3557(6) 0.0742(2) 0.082(3) Uani 1 1 d . . .
H16 H 0.4789 -0.3763 0.0804 0.098 Uiso 1 1 calc R . .
C17 C 0.3034(13) -0.4153(5) 0.0740(2) 0.091(4) Uani 1 1 d . . .
H17 H 0.3163 -0.4773 0.0804 0.109 Uiso 1 1 calc R . .
C18 C 0.1908(10) -0.3864(5) 0.0647(2) 0.076(3) Uani 1 1 d . . .
H18 H 0.1258 -0.4289 0.0640 0.092 Uiso 1 1 calc R . .
C19 C 0.1675(8) -0.2949(5) 0.05609(16) 0.051(2) Uani 1 1 d . . .
H19 H 0.0874 -0.2746 0.0504 0.061 Uiso 1 1 calc R . .
C20 C 0.0805(5) -0.0929(4) 0.05993(14) 0.0272(14) Uani 1 1 d . . .
C21 C -0.0095(6) -0.0819(4) 0.03218(16) 0.0372(17) Uani 1 1 d . . .
H21 H 0.0102 -0.0944 0.0064 0.045 Uiso 1 1 calc R . .
C22 C -0.1253(7) -0.0535(5) 0.04084(17) 0.0466(18) Uani 1 1 d . . .
H22 H -0.1837 -0.0456 0.0212 0.056 Uiso 1 1 calc R . .
C23 C -0.1566(6) -0.0367(4) 0.07816(17) 0.0390(17) Uani 1 1 d . . .
H23 H -0.2357 -0.0153 0.0844 0.047 Uiso 1 1 calc R . .
C24 C -0.0713(5) -0.0513(4) 0.10634(16) 0.0296(14) Uani 1 1 d . . .
H24 H -0.0949 -0.0426 0.1321 0.036 Uiso 1 1 calc R . .
C25 C 0.0479(5) -0.0783(4) 0.09876(14) 0.0226(13) Uani 1 1 d . . .
C26 C 0.1317(6) -0.0943(3) 0.13163(13) 0.0232(13) Uani 1 1 d . . .
C27 C 0.2040(5) -0.1726(4) 0.13870(14) 0.0314(15) Uani 1 1 d . . .
H27 H 0.2092 -0.2244 0.1226 0.038 Uiso 1 1 calc R . .
C28 C 0.2661(5) -0.1612(4) 0.17322(14) 0.0298(13) Uani 1 1 d . . .
H28 H 0.3207 -0.2037 0.1844 0.036 Uiso 1 1 calc R . .
C29 C 0.2341(6) -0.0763(4) 0.18848(14) 0.0286(14) Uani 1 1 d . . .
H29 H 0.2636 -0.0520 0.2118 0.034 Uiso 1 1 calc R . .
C30 C 0.1510(5) -0.0326(4) 0.16373(13) 0.0216(13) Uani 1 1 d . . .
C31 C -0.0863(8) -0.2120(6) 0.1762(2) 0.062(2) Uani 1 1 d . . .
H31 H -0.1353 -0.2093 0.1539 0.075 Uiso 1 1 calc R . .
C32 C -0.0006(9) -0.2794(6) 0.1852(3) 0.071(3) Uani 1 1 d . . .
H32 H 0.0179 -0.3309 0.1699 0.085 Uiso 1 1 calc R . .
C33 C 0.0520(8) -0.2595(6) 0.2192(2) 0.065(3) Uani 1 1 d . . .
H33 H 0.1131 -0.2945 0.2316 0.078 Uiso 1 1 calc R . .
C34 C 0.0009(7) -0.1790(6) 0.23304(18) 0.058(2) Uani 1 1 d . . .
H34 H 0.0213 -0.1496 0.2563 0.070 Uiso 1 1 calc R . .
C35 C -0.0859(6) -0.1494(5) 0.2064(2) 0.052(2) Uani 1 1 d . . .
H35 H -0.1354 -0.0966 0.2085 0.062 Uiso 1 1 calc R . .
C36 C 0.1014(6) 0.0613(4) 0.16946(14) 0.0260(14) Uani 1 1 d . . .
H36 H 0.0307 0.0674 0.1517 0.031 Uiso 1 1 calc R . .
C37 C 0.0504(6) 0.0749(4) 0.20994(15) 0.0339(15) Uani 1 1 d . . .
H37A H 0.1114 0.0556 0.2287 0.051 Uiso 1 1 calc R . .
H37B H -0.0236 0.0384 0.2130 0.051 Uiso 1 1 calc R . .
H37C H 0.0310 0.1393 0.2138 0.051 Uiso 1 1 calc R . .
C38 C 0.3357(5) 0.1422(4) 0.19048(14) 0.0290(14) Uani 1 1 d . . .
C39 C 0.3201(5) 0.1645(4) 0.22908(14) 0.0323(14) Uani 1 1 d . . .
H39 H 0.2428 0.1836 0.2382 0.039 Uiso 1 1 calc R . .
C40 C 0.4184(5) 0.1584(5) 0.25390(15) 0.0392(16) Uani 1 1 d . . .
C41 C 0.3983(8) 0.1824(7) 0.29528(18) 0.061(2) Uani 1 1 d . . .
C42 C 0.5316(7) 0.1348(5) 0.24093(17) 0.0490(19) Uani 1 1 d . . .
H42 H 0.5987 0.1330 0.2580 0.059 Uiso 1 1 calc R . .
C43 C 0.5484(6) 0.1135(5) 0.20279(18) 0.0457(19) Uani 1 1 d . . .
C44 C 0.6705(8) 0.0879(8) 0.1886(2) 0.077(3) Uani 1 1 d . . .
C45 C 0.4505(6) 0.1181(4) 0.17807(17) 0.0339(15) Uani 1 1 d . . .
H45 H 0.4627 0.1044 0.1519 0.041 Uiso 1 1 calc R . .
C46 C 0.1393(7) 0.2556(4) 0.16714(14) 0.0332(16) Uani 1 1 d . . .
C47 C 0.0171(7) 0.2704(5) 0.15880(16) 0.0466(19) Uani 1 1 d . . .
H47 H -0.0325 0.2208 0.1510 0.056 Uiso 1 1 calc R . .
C48 C -0.0338(8) 0.3573(6) 0.16173(19) 0.062(2) Uani 1 1 d . . .
C49 C -0.1680(13) 0.3654(11) 0.1539(4) 0.129(6) Uani 1 1 d . . .
C50 C 0.0402(10) 0.4289(6) 0.1731(2) 0.071(3) Uani 1 1 d . . .
H50 H 0.0066 0.4882 0.1749 0.085 Uiso 1 1 calc R . .
C51 C 0.1597(9) 0.4160(5) 0.18160(19) 0.055(2) Uani 1 1 d . . .
C52 C 0.2405(13) 0.4938(6) 0.1921(3) 0.092(3) Uani 1 1 d . . .
C53 C 0.2090(7) 0.3304(4) 0.17890(15) 0.0441(17) Uani 1 1 d . . .
H53 H 0.2923 0.3216 0.1852 0.053 Uiso 1 1 calc R . .
H12H H 0.257(4) 0.041(3) 0.0882(12) 0.026(13) Uiso 1 1 d . . .
H13H H 0.335(4) 0.049(3) 0.0235(13) 0.034(15) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 1.865(7) . ?
Ru1 C2 1.905(7) . ?
Ru1 P1 2.3590(16) . ?
Ru1 S4 2.3682(16) . ?
Ru1 Ru2 2.8951(7) . ?
Ru1 Ru3 2.9023(6) . ?
Ru1 H12H 1.75(5) . ?
Ru1 H13H 1.69(5) . ?
Ru2 C4 1.862(7) . ?
Ru2 C3 1.896(7) . ?
Ru2 P2 2.3331(14) . ?
Ru2 S4 2.3747(17) . ?
Ru2 Ru3 2.7536(6) . ?
Ru2 H12H 1.76(4) . ?
Ru3 C7 1.887(8) . ?
Ru3 C5 1.897(7) . ?
Ru3 C6 1.926(8) . ?
Ru3 S4 2.3455(16) . ?
Ru3 H13H 1.76(5) . ?
Fe1 C27 2.026(5) . ?
Fe1 C32 2.027(8) . ?
Fe1 C33 2.027(6) . ?
Fe1 C28 2.029(6) . ?
Fe1 C34 2.036(6) . ?
Fe1 C31 2.044(7) . ?
Fe1 C29 2.047(6) . ?
Fe1 C35 2.053(6) . ?
Fe1 C26 2.061(5) . ?
Fe1 C30 2.074(5) . ?
P1 C14 1.825(6) . ?
P1 C20 1.839(6) . ?
P1 C8 1.839(5) . ?
P2 C46 1.832(6) . ?
P2 C38 1.834(6) . ?
P2 C36 1.862(6) . ?
F1 C41 1.309(9) . ?
F2 C41 1.315(9) . ?
F3 C41 1.323(8) . ?
F4 C44 1.309(10) . ?
F5 C44 1.298(9) . ?
F6 C44 1.316(11) . ?
F7 C49 1.317(13) . ?
F8 C49 1.342(13) . ?
F9 C49 1.203(14) . ?
F10 C52 1.359(10) . ?
F11 C52 1.283(10) . ?
F12 C52 1.231(12) . ?
O1 C1 1.154(7) . ?
O2 C2 1.133(6) . ?
O3 C3 1.139(7) . ?
O4 C4 1.152(7) . ?
O5 C5 1.136(7) . ?
O6 C6 1.132(7) . ?
O7 C7 1.154(8) . ?
C8 C13 1.389(8) . ?
C8 C9 1.394(8) . ?
C9 C10 1.407(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.372(9) . ?
C14 C19 1.386(9) . ?
C15 C16 1.384(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.347(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.397(8) . ?
C20 C25 1.426(7) . ?
C21 C22 1.372(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.495(7) . ?
C26 C27 1.420(7) . ?
C26 C30 1.462(7) . ?
C27 C28 1.401(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.414(7) . ?
C29 H29 0.9500 . ?
C30 C36 1.498(7) . ?
C31 C32 1.403(11) . ?
C31 C35 1.407(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.360(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.405(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.541(7) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C45 1.380(8) . ?
C38 C39 1.404(7) . ?
C39 C40 1.390(7) . ?
C39 H39 0.9500 . ?
C40 C42 1.369(8) . ?
C40 C41 1.512(8) . ?
C42 C43 1.388(8) . ?
C42 H42 0.9500 . ?
C43 C45 1.383(8) . ?
C43 C44 1.479(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(9) . ?
C46 C53 1.402(8) . ?
C47 C48 1.398(9) . ?
C47 H47 0.9500 . ?
C48 C50 1.388(11) . ?
C48 C49 1.504(14) . ?
C50 C51 1.359(11) . ?
C50 H50 0.9500 . ?
C51 C53 1.374(9) . ?
C51 C52 1.494(12) . ?
C53 H53 0.9500 . ?

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
C1 Ru1 C2 90.6(3) . . ?
C1 Ru1 P1 93.1(2) . . ?
C2 Ru1 P1 98.90(19) . . ?
C1 Ru1 S4 98.7(2) . . ?
C2 Ru1 S4 92.94(19) . . ?
P1 Ru1 S4 163.22(6) . . ?
C1 Ru1 Ru2 147.0(2) . . ?
C2 Ru1 Ru2 105.00(18) . . ?
P1 Ru1 Ru2 112.42(4) . . ?
S4 Ru1 Ru2 52.48(4) . . ?
C1 Ru1 Ru3 94.0(2) . . ?
C2 Ru1 Ru3 144.58(18) . . ?
P1 Ru1 Ru3 115.86(4) . . ?
S4 Ru1 Ru3 51.64(4) . . ?
Ru2 Ru1 Ru3 56.715(15) . . ?
C1 Ru1 H12H 176.3(15) . . ?
C2 Ru1 H12H 91.7(15) . . ?
P1 Ru1 H12H 83.7(15) . . ?
S4 Ru1 H12H 84.1(15) . . ?
Ru2 Ru1 H12H 34.5(15) . . ?
Ru3 Ru1 H12H 85.8(14) . . ?
C1 Ru1 H13H 88.0(16) . . ?
C2 Ru1 H13H 177.4(17) . . ?
P1 Ru1 H13H 83.4(16) . . ?
S4 Ru1 H13H 85.1(16) . . ?
Ru2 Ru1 H13H 75.2(16) . . ?
Ru3 Ru1 H13H 33.5(16) . . ?
H12H Ru1 H13H 90(2) . . ?
C4 Ru2 C3 93.3(3) . . ?
C4 Ru2 P2 91.64(17) . . ?
C3 Ru2 P2 93.98(16) . . ?
C4 Ru2 S4 95.9(2) . . ?
C3 Ru2 S4 151.25(16) . . ?
P2 Ru2 S4 112.89(6) . . ?
C4 Ru2 Ru3 90.46(18) . . ?
C3 Ru2 Ru3 99.01(15) . . ?
P2 Ru2 Ru3 166.70(4) . . ?
S4 Ru2 Ru3 53.82(4) . . ?
C4 Ru2 Ru1 145.8(2) . . ?
C3 Ru2 Ru1 109.66(18) . . ?
P2 Ru2 Ru1 111.03(4) . . ?
S4 Ru2 Ru1 52.28(4) . . ?
Ru3 Ru2 Ru1 61.774(16) . . ?
C4 Ru2 H12H 178.6(15) . . ?
C3 Ru2 H12H 87.7(16) . . ?
P2 Ru2 H12H 87.3(14) . . ?
S4 Ru2 H12H 83.7(16) . . ?
Ru3 Ru2 H12H 90.4(15) . . ?
Ru1 Ru2 H12H 34.3(16) . . ?
C7 Ru3 C5 90.0(3) . . ?
C7 Ru3 C6 97.3(3) . . ?
C5 Ru3 C6 95.3(3) . . ?
C7 Ru3 S4 159.5(2) . . ?
C5 Ru3 S4 96.1(2) . . ?
C6 Ru3 S4 101.6(2) . . ?
C7 Ru3 Ru2 105.2(2) . . ?
C5 Ru3 Ru2 94.92(19) . . ?
C6 Ru3 Ru2 155.2(2) . . ?
S4 Ru3 Ru2 54.81(4) . . ?
C7 Ru3 Ru1 116.7(2) . . ?
C5 Ru3 Ru1 147.34(19) . . ?
C6 Ru3 Ru1 99.2(2) . . ?
S4 Ru3 Ru1 52.35(4) . . ?
Ru2 Ru3 Ru1 61.511(16) . . ?
C7 Ru3 H13H 86.8(16) . . ?
C5 Ru3 H13H 171.6(16) . . ?
C6 Ru3 H13H 92.8(15) . . ?
S4 Ru3 H13H 84.4(15) . . ?
Ru2 Ru3 H13H 78.5(15) . . ?
Ru1 Ru3 H13H 32.0(15) . . ?
C27 Fe1 C32 103.8(3) . . ?
C27 Fe1 C33 120.8(3) . . ?
C32 Fe1 C33 39.2(3) . . ?
C27 Fe1 C28 40.4(2) . . ?
C32 Fe1 C28 115.6(3) . . ?
C33 Fe1 C28 104.1(3) . . ?
C27 Fe1 C34 158.9(3) . . ?
C32 Fe1 C34 66.8(3) . . ?
C33 Fe1 C34 40.2(3) . . ?
C28 Fe1 C34 124.6(3) . . ?
C27 Fe1 C31 118.4(3) . . ?
C32 Fe1 C31 40.3(3) . . ?
C33 Fe1 C31 67.2(3) . . ?
C28 Fe1 C31 151.0(3) . . ?
C34 Fe1 C31 67.5(3) . . ?
C27 Fe1 C29 67.9(2) . . ?
C32 Fe1 C29 151.2(3) . . ?
C33 Fe1 C29 119.8(3) . . ?
C28 Fe1 C29 40.3(2) . . ?
C34 Fe1 C29 110.7(3) . . ?
C31 Fe1 C29 167.8(3) . . ?
C27 Fe1 C35 155.7(3) . . ?
C32 Fe1 C35 67.1(3) . . ?
C33 Fe1 C35 67.3(3) . . ?
C28 Fe1 C35 163.9(3) . . ?
C34 Fe1 C35 40.2(3) . . ?
C31 Fe1 C35 40.2(3) . . ?
C29 Fe1 C35 130.8(3) . . ?
C27 Fe1 C26 40.6(2) . . ?
C32 Fe1 C26 124.2(3) . . ?
C33 Fe1 C26 158.4(3) . . ?
C28 Fe1 C26 68.3(2) . . ?
C34 Fe1 C26 160.1(3) . . ?
C31 Fe1 C26 109.0(3) . . ?
C29 Fe1 C26 68.3(2) . . ?
C35 Fe1 C26 124.5(3) . . ?
C27 Fe1 C30 68.7(2) . . ?
C32 Fe1 C30 164.4(3) . . ?
C33 Fe1 C30 156.4(3) . . ?
C28 Fe1 C30 68.2(2) . . ?
C34 Fe1 C30 124.8(3) . . ?
C31 Fe1 C30 130.1(3) . . ?
C29 Fe1 C30 40.1(2) . . ?
C35 Fe1 C30 113.9(3) . . ?
C26 Fe1 C30 41.41(18) . . ?
Ru3 S4 Ru1 76.00(5) . . ?
Ru3 S4 Ru2 71.37(5) . . ?
Ru1 S4 Ru2 75.24(5) . . ?
C14 P1 C20 105.2(3) . . ?
C14 P1 C8 100.2(2) . . ?
C20 P1 C8 106.3(3) . . ?
C14 P1 Ru1 118.9(3) . . ?
C20 P1 Ru1 114.42(17) . . ?
C8 P1 Ru1 110.2(2) . . ?
C46 P2 C38 101.8(3) . . ?
C46 P2 C36 102.8(3) . . ?
C38 P2 C36 104.8(3) . . ?
C46 P2 Ru2 106.34(17) . . ?
C38 P2 Ru2 119.53(19) . . ?
C36 P2 Ru2 118.96(17) . . ?
O1 C1 Ru1 179.6(7) . . ?
O2 C2 Ru1 171.6(6) . . ?
O3 C3 Ru2 178.7(6) . . ?
O4 C4 Ru2 178.3(7) . . ?
O5 C5 Ru3 177.9(8) . . ?
O6 C6 Ru3 179.1(7) . . ?
O7 C7 Ru3 177.8(6) . . ?
C13 C8 C9 118.9(5) . . ?
C13 C8 P1 121.1(5) . . ?
C9 C8 P1 119.5(4) . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.9(7) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15 C14 C19 120.0(6) . . ?
C15 C14 P1 121.2(5) . . ?
C19 C14 P1 118.8(6) . . ?
C14 C15 C16 120.7(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.5(10) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.3(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.5(8) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 118.0(8) . . ?
C14 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C21 C20 C25 118.2(6) . . ?
C21 C20 P1 118.3(4) . . ?
C25 C20 P1 123.3(4) . . ?
C22 C21 C20 122.4(6) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 123.0(5) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C20 117.5(5) . . ?
C24 C25 C26 118.4(5) . . ?
C20 C25 C26 124.0(5) . . ?
C27 C26 C30 106.7(5) . . ?
C27 C26 C25 127.3(5) . . ?
C30 C26 C25 125.9(5) . . ?
C27 C26 Fe1 68.3(3) . . ?
C30 C26 Fe1 69.7(3) . . ?
C25 C26 Fe1 125.0(4) . . ?
C28 C27 C26 109.0(5) . . ?
C28 C27 Fe1 69.9(3) . . ?
C26 C27 Fe1 71.0(3) . . ?
C28 C27 H27 125.5 . . ?
C26 C27 H27 125.5 . . ?
Fe1 C27 H27 125.2 . . ?
C27 C28 C29 108.3(5) . . ?
C27 C28 Fe1 69.7(3) . . ?
C29 C28 Fe1 70.5(3) . . ?
C27 C28 H28 125.8 . . ?
C29 C28 H28 125.8 . . ?
Fe1 C28 H28 125.5 . . ?
C28 C29 C30 109.3(5) . . ?
C28 C29 Fe1 69.2(3) . . ?
C30 C29 Fe1 70.9(3) . . ?
C28 C29 H29 125.3 . . ?
C30 C29 H29 125.3 . . ?
Fe1 C29 H29 126.1 . . ?
C29 C30 C26 106.6(5) . . ?
C29 C30 C36 124.8(5) . . ?
C26 C30 C36 128.6(5) . . ?
C29 C30 Fe1 68.9(3) . . ?
C26 C30 Fe1 68.9(3) . . ?
C36 C30 Fe1 129.9(4) . . ?
C32 C31 C35 106.8(7) . . ?
C32 C31 Fe1 69.2(5) . . ?
C35 C31 Fe1 70.3(4) . . ?
C32 C31 H31 126.6 . . ?
C35 C31 H31 126.6 . . ?
Fe1 C31 H31 125.5 . . ?
C33 C32 C31 109.4(8) . . ?
C33 C32 Fe1 70.4(5) . . ?
C31 C32 Fe1 70.5(4) . . ?
C33 C32 H32 125.3 . . ?
C31 C32 H32 125.3 . . ?
Fe1 C32 H32 125.4 . . ?
C32 C33 C34 108.5(8) . . ?
C32 C33 Fe1 70.4(4) . . ?
C34 C33 Fe1 70.3(4) . . ?
C32 C33 H33 125.7 . . ?
C34 C33 H33 125.7 . . ?
Fe1 C33 H33 125.2 . . ?
C33 C34 C35 107.7(7) . . ?
C33 C34 Fe1 69.5(4) . . ?
C35 C34 Fe1 70.5(4) . . ?
C33 C34 H34 126.1 . . ?
C35 C34 H34 126.1 . . ?
Fe1 C34 H34 125.4 . . ?
C34 C35 C31 107.5(7) . . ?
C34 C35 Fe1 69.3(4) . . ?
C31 C35 Fe1 69.6(4) . . ?
C34 C35 H35 126.2 . . ?
C31 C35 H35 126.2 . . ?
Fe1 C35 H35 126.5 . . ?
C30 C36 C37 112.1(4) . . ?
C30 C36 P2 110.8(4) . . ?
C37 C36 P2 114.4(4) . . ?
C30 C36 H36 106.3 . . ?
C37 C36 H36 106.3 . . ?
P2 C36 H36 106.3 . . ?
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 . . ?
C45 C38 C39 118.4(5) . . ?
C45 C38 P2 117.2(4) . . ?
C39 C38 P2 124.3(5) . . ?
C40 C39 C38 119.7(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C42 C40 C39 120.9(5) . . ?
C42 C40 C41 120.8(6) . . ?
C39 C40 C41 118.3(6) . . ?
F1 C41 F2 106.4(7) . . ?
F1 C41 F3 108.9(7) . . ?
F2 C41 F3 105.3(8) . . ?
F1 C41 C40 111.9(7) . . ?
F2 C41 C40 111.9(7) . . ?
F3 C41 C40 112.0(6) . . ?
C40 C42 C43 119.9(6) . . ?
C40 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C45 C43 C42 119.4(6) . . ?
C45 C43 C44 120.4(6) . . ?
C42 C43 C44 120.2(6) . . ?
F5 C44 F4 106.4(9) . . ?
F5 C44 F6 103.7(9) . . ?
F4 C44 F6 104.9(7) . . ?
F5 C44 C43 114.3(7) . . ?
F4 C44 C43 114.8(7) . . ?
F6 C44 C43 111.8(9) . . ?
C38 C45 C43 121.6(6) . . ?
C38 C45 H45 119.2 . . ?
C43 C45 H45 119.2 . . ?
C47 C46 C53 117.8(6) . . ?
C47 C46 P2 121.4(5) . . ?
C53 C46 P2 119.8(5) . . ?
C46 C47 C48 120.9(8) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C50 C48 C47 118.7(8) . . ?
C50 C48 C49 124.4(10) . . ?
C47 C48 C49 116.8(10) . . ?
F9 C49 F7 107.0(10) . . ?
F9 C49 F8 109.5(16) . . ?
F7 C49 F8 99.6(10) . . ?
F9 C49 C48 116.4(10) . . ?
F7 C49 C48 111.6(14) . . ?
F8 C49 C48 111.4(10) . . ?
C51 C50 C48 121.5(8) . . ?
C51 C50 H50 119.2 . . ?
C48 C50 H50 119.2 . . ?
C50 C51 C53 119.5(8) . . ?
C50 C51 C52 121.4(9) . . ?
C53 C51 C52 119.0(9) . . ?
F12 C52 F11 113.3(12) . . ?
F12 C52 F10 108.6(10) . . ?
F11 C52 F10 97.0(8) . . ?
F12 C52 C51 116.5(9) . . ?
F11 C52 C51 111.7(10) . . ?
F10 C52 C51 107.8(9) . . ?
C51 C53 C46 121.6(7) . . ?
C51 C53 H53 119.2 . . ?
C46 C53 H53 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.105


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_af1b_shelxl
_audit_block_doi                 10.5517/cc12c79z
_database_code_depnum_ccdc_archive 'CCDC 993900'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4CC02319F 2014
_audit_update_record             
;
2014-03-26 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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'

_cell_length_a                   11.9655(4)
_cell_length_b                   20.1151(5)
_cell_length_c                   49.045(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11804.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    5408
_cell_measurement_theta_min      4.2080
_cell_measurement_theta_max      23.1620

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             5760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    1.168
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            42539
_diffrn_reflns_av_unetI/netI     0.1898
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         4.298
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             26879
_reflns_number_gt                16711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. These statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0411P)²+18.7288P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         26879
_refine_ls_number_parameters     1396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.1029
_refine_ls_wR_factor_ref         0.1984
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.89513(12) 0.10255(7) 0.41279(3) 0.0245(3) Uani 1 1 d . . . . .
H1 H 0.7735 0.0821 0.4043 0.037 Uiso 1 1 d R U . . .
Ru2 Ru 0.76657(11) 0.00166(7) 0.38387(3) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.8675 0.0170 0.3658 0.036 Uiso 1 1 d R U . . .
Ru3 Ru 1.00195(12) 0.02577(7) 0.37454(3) 0.0312(3) Uani 1 1 d . . . . .
Fe1 Fe 0.4886(2) 0.23800(12) 0.39079(6) 0.0323(6) Uani 1 1 d . . . . .
S1 S 0.9165(4) -0.0139(2) 0.41452(10) 0.0329(11) Uani 1 1 d . . . . .
P1 P 0.7842(4) 0.1249(2) 0.45122(9) 0.0257(10) Uani 1 1 d . . . . .
P2 P 0.6256(4) 0.0333(2) 0.35362(9) 0.0235(10) Uani 1 1 d . . . . .
F1 F 0.3643(13) -0.1737(12) 0.3953(4) 0.138(9) Uani 1 1 d . . . . .
F2 F 0.2520(13) -0.1080(8) 0.3788(5) 0.133(8) Uani 1 1 d . . . . .
F3 F 0.273(2) -0.2007(11) 0.3628(5) 0.185(12) Uani 1 1 d . . . . .
F4 F 0.5174(15) -0.2296(7) 0.2856(3) 0.103(6) Uani 1 1 d . . . . .
F5 F 0.6043(16) -0.1467(7) 0.2718(3) 0.093(5) Uani 1 1 d . . . . .
F6 F 0.6802(16) -0.2121(8) 0.3003(3) 0.103(6) Uani 1 1 d . . . . .
F7 F 0.4331(12) 0.0877(10) 0.2580(3) 0.102(6) Uani 1 1 d . . . . .
F8 F 0.5445(19) 0.1396(10) 0.2335(4) 0.170(12) Uani 1 1 d . . . . .
F9 F 0.5552(18) 0.0405(10) 0.2385(4) 0.151(10) Uani 1 1 d . . . . .
F10 F 0.9440(12) 0.1921(9) 0.2855(3) 0.101(6) Uani 1 1 d . . . . .
F11 F 0.8795(13) 0.2332(7) 0.3220(3) 0.087(5) Uani 1 1 d . . . . .
F12 F 0.8161(14) 0.2668(8) 0.2855(4) 0.115(7) Uani 1 1 d . . . . .
O1 O 1.1089(11) 0.1328(7) 0.4426(3) 0.048(4) Uani 1 1 d . . . . .
O2 O 0.9039(12) 0.2337(7) 0.3830(3) 0.052(4) Uani 1 1 d . . . . .
O3 O 0.5936(12) -0.0498(7) 0.4239(3) 0.051(4) Uani 1 1 d . . . . .
O4 O 0.7877(12) -0.1358(6) 0.3590(3) 0.046(3) Uani 1 1 d . . . . .
O5 O 1.0479(15) -0.1018(9) 0.3425(4) 0.087(7) Uani 1 1 d . . . . .
O6 O 1.2342(11) 0.0368(8) 0.3980(3) 0.070(5) Uani 1 1 d . . . . .
O7 O 1.0632(15) 0.1279(12) 0.3323(5) 0.122(10) Uani 1 1 d . . . . .
C1 C 1.0247(16) 0.1224(8) 0.4318(4) 0.034(5) Uani 1 1 d . . . . .
C2 C 0.8984(14) 0.1837(9) 0.3943(3) 0.024(4) Uani 1 1 d . . . . .
C3 C 0.6585(15) -0.0278(10) 0.4097(4) 0.038(5) Uani 1 1 d . . . . .
C4 C 0.7824(18) -0.0858(9) 0.3689(5) 0.046(3) Uani 1 1 d . . . . .
C5 C 1.0312(18) -0.0552(11) 0.3545(5) 0.050(6) Uani 1 1 d . . . . .
C6 C 1.1399(19) 0.0317(11) 0.3897(4) 0.051(6) Uani 1 1 d . . . . .
C7 C 1.0385(19) 0.0872(12) 0.3468(5) 0.063(7) Uani 1 1 d . . . . .
C8 C 0.7838(17) 0.2069(9) 0.4656(4) 0.035(5) Uani 1 1 d . . . . .
C9 C 0.8720(15) 0.2498(8) 0.4635(3) 0.029(4) Uani 1 1 d . . . . .
H9 H 0.9339 0.2376 0.4525 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8742(17) 0.3113(9) 0.4771(4) 0.034(5) Uani 1 1 d . . . . .
H10 H 0.9399 0.3378 0.4767 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7831(19) 0.3326(10) 0.4907(4) 0.043(5) Uani 1 1 d . . . . .
H11 H 0.7852 0.3749 0.4993 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6860(16) 0.2946(9) 0.4926(4) 0.035(5) Uani 1 1 d . . . . .
H12 H 0.6225 0.3099 0.5024 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6864(16) 0.2337(9) 0.4796(4) 0.034(5) Uani 1 1 d . . . . .
H13 H 0.6197 0.2080 0.4797 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8411(16) 0.0771(9) 0.4803(4) 0.033(5) Uani 1 1 d . . . . .
C15 C 0.9067(15) 0.1060(12) 0.5000(4) 0.045(5) Uani 1 1 d . . . . .
H15 H 0.9184 0.1526 0.4986 0.054 Uiso 1 1 calc R U . . .
C16 C 0.956(2) 0.0749(13) 0.5207(5) 0.064(7) Uani 1 1 d . . . . .
H16 H 0.9995 0.0978 0.5339 0.077 Uiso 1 1 calc R U . . .
C17 C 0.938(2) 0.0063(16) 0.5219(5) 0.080(9) Uani 1 1 d . . . . .
H17 H 0.9677 -0.0182 0.5368 0.096 Uiso 1 1 calc R U . . .
C18 C 0.8786(18) -0.0268(11) 0.5021(5) 0.059(7) Uani 1 1 d . . . . .
H18 H 0.8692 -0.0736 0.5033 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8315(18) 0.0081(10) 0.4799(4) 0.048(6) Uani 1 1 d . . . . .
H19 H 0.7949 -0.0144 0.4654 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6347(13) 0.1030(8) 0.4507(4) 0.025(4) Uani 1 1 d . . . . .
C21 C 0.5904(16) 0.0654(9) 0.4729(4) 0.033(5) Uani 1 1 d . . . . .
H21 H 0.6390 0.0532 0.4874 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4794(16) 0.0458(10) 0.4742(4) 0.042(5) Uani 1 1 d . . . . .
H22 H 0.4521 0.0216 0.4894 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4099(16) 0.0619(9) 0.4532(4) 0.039(5) Uani 1 1 d . . . . .
H23 H 0.3349 0.0465 0.4535 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4465(16) 0.1011(9) 0.4308(4) 0.036(5) Uani 1 1 d . . . . .
H24 H 0.3960 0.1130 0.4166 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5614(16) 0.1227(10) 0.4298(4) 0.036(5) Uani 1 1 d . . . . .
C26 C 0.5906(14) 0.1642(8) 0.4066(3) 0.022(4) Uani 1 1 d . . . . .
C27 C 0.6435(14) 0.2282(8) 0.4072(4) 0.032(5) Uani 1 1 d . . . . .
H27 H 0.6705 0.2503 0.4230 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6483(15) 0.2528(8) 0.3802(4) 0.030(4) Uani 1 1 d . . . . .
H28 H 0.6788 0.2944 0.3748 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6009(16) 0.2058(8) 0.3628(3) 0.030(4) Uani 1 1 d . . . . .
H29 H 0.5957 0.2099 0.3436 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5616(15) 0.1508(9) 0.3784(3) 0.029(4) Uani 1 1 d . . . . .
C31 C 0.3619(16) 0.2548(10) 0.4183(5) 0.046(3) Uani 1 1 d . . . . .
H31 H 0.3556 0.2366 0.4361 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3162(17) 0.2255(11) 0.3932(5) 0.046(3) Uani 1 1 d . . . . .
H32 H 0.2776 0.1845 0.3912 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3424(16) 0.2720(10) 0.3728(5) 0.046(3) Uani 1 1 d . . . . .
H33 H 0.3202 0.2668 0.3543 0.055 Uiso 1 1 calc R U . . .
C34 C 0.402(2) 0.3252(11) 0.3817(5) 0.058(6) Uani 1 1 d . . . . .
H34 H 0.4294 0.3614 0.3712 0.070 Uiso 1 1 calc R U . . .
C35 C 0.417(2) 0.3145(10) 0.4115(6) 0.061(7) Uani 1 1 d . . . . .
H35 H 0.4558 0.3429 0.4237 0.073 Uiso 1 1 calc R U . . .
C36 C 0.5130(13) 0.0875(7) 0.3667(3) 0.019(3) Uani 1 1 d . . . . .
H36 H 0.4792 0.0632 0.3824 0.023 Uiso 1 1 calc R U . . .
C37 C 0.4168(13) 0.0999(9) 0.3464(4) 0.030(4) Uani 1 1 d . . . . .
H37D H 0.4436 0.1279 0.3314 0.045 Uiso 1 1 calc R U . . .
H37E H 0.3552 0.1225 0.3558 0.045 Uiso 1 1 calc R U . . .
H37F H 0.3904 0.0573 0.3391 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5517(14) -0.0424(8) 0.3436(4) 0.027(4) Uani 1 1 d . . . . .
C39 C 0.4625(14) -0.0660(8) 0.3592(4) 0.024(4) Uani 1 1 d . . . . .
H39 H 0.4341 -0.0396 0.3737 0.029 Uiso 1 1 calc R U . . .
C40 C 0.4158(18) -0.1263(9) 0.3540(5) 0.048(6) Uani 1 1 d . . . . .
C41 C 0.325(2) -0.1541(12) 0.3731(6) 0.062(7) Uani 1 1 d . . . . .
C42 C 0.4563(16) -0.1657(9) 0.3320(4) 0.038(5) Uani 1 1 d . . . . .
H42 H 0.4249 -0.2081 0.3282 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5414(16) -0.1410(8) 0.3165(4) 0.034(5) Uani 1 1 d . . . . .
C44 C 0.584(2) -0.1839(9) 0.2939(5) 0.055(7) Uani 1 1 d . . . . .
C45 C 0.5912(15) -0.0803(9) 0.3221(4) 0.031(4) Uani 1 1 d . . . . .
H45 H 0.6518 -0.0648 0.3113 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6598(14) 0.0747(8) 0.3222(4) 0.026(4) Uani 1 1 d . . . . .
C47 C 0.5932(15) 0.0652(9) 0.2981(3) 0.030(4) Uani 1 1 d . . . . .
H47 H 0.5352 0.0330 0.2981 0.036 Uiso 1 1 calc R U . . .
C48 C 0.6130(14) 0.1030(9) 0.2748(3) 0.030(4) Uani 1 1 d . . . . .
C49 C 0.535(2) 0.0955(17) 0.2503(5) 0.069(8) Uani 1 1 d . . . . .
C50 C 0.6982(17) 0.1503(10) 0.2744(4) 0.045(6) Uani 1 1 d . . . . .
H50 H 0.7136 0.1750 0.2584 0.054 Uiso 1 1 calc R U . . .
C51 C 0.7587(15) 0.1602(10) 0.2975(5) 0.041(5) Uani 1 1 d . . . . .
C52 C 0.850(2) 0.2145(13) 0.2965(4) 0.053(7) Uani 1 1 d . . . . .
C53 C 0.7444(15) 0.1210(8) 0.3202(4) 0.033(4) Uani 1 1 d . . . . .
H53 H 0.7946 0.1260 0.3351 0.040 Uiso 1 1 calc R U . . .
Ru1B Ru 1.12516(13) 0.52941(8) 0.37170(3) 0.0359(4) Uani 1 1 d . . . . .
H1B H 1.0145 0.5046 0.3594 0.054 Uiso 1 1 d R U . . .
Ru2B Ru 0.98314(12) 0.48253(7) 0.32778(3) 0.0284(3) Uani 1 1 d . . . . .
H2B H 1.1095 0.5029 0.3106 0.043 Uiso 1 1 d R U . . .
Ru3B Ru 1.21842(13) 0.51165(8) 0.32112(4) 0.0433(4) Uani 1 1 d . . . . .
Fe1B Fe 0.7271(3) 0.68023(16) 0.38828(7) 0.0615(11) Uani 1 1 d . . . . .
S1B S 1.1380(4) 0.4282(2) 0.34808(11) 0.0379(12) Uani 1 1 d . . . . .
P1B P 1.0229(4) 0.5055(2) 0.41116(10) 0.0359(12) Uani 1 1 d . . . . .
P2B P 0.8394(4) 0.5496(2) 0.31035(10) 0.0292(11) Uani 1 1 d . . . . .
F1B F 0.5784(14) 0.3416(8) 0.3194(4) 0.108(7) Uani 1 1 d . . . . .
F2B F 0.5570(13) 0.2959(7) 0.2802(4) 0.092(5) Uani 1 1 d . . . . .
F3B F 0.4507(12) 0.3738(7) 0.2926(4) 0.094(6) Uani 1 1 d . . . . .
F4B F 0.7413(12) 0.3893(7) 0.2008(3) 0.073(4) Uani 1 1 d . . . . .
F5B F 0.6827(16) 0.4894(9) 0.2005(3) 0.126(8) Uani 1 1 d . . . . .
F6B F 0.8620(14) 0.4683(7) 0.2068(3) 0.079(4) Uani 1 1 d . . . . .
F7B F 0.7518(16) 0.6692(8) 0.2125(3) 0.097(6) Uani 1 1 d . . . . .
F8B F 0.6560(12) 0.7325(8) 0.2354(3) 0.085(5) Uani 1 1 d . . . . .
F9B F 0.7950(15) 0.7690(10) 0.2162(4) 0.139(9) Uani 1 1 d . . . . .
F10B F 1.0529(14) 0.8283(6) 0.2869(3) 0.097(6) Uani 1 1 d . . . . .
F11B F 1.1064(12) 0.7614(6) 0.3173(2) 0.059(4) Uani 1 1 d . . . . .
F12B F 1.1714(13) 0.7518(9) 0.2777(3) 0.091(6) Uani 1 1 d . . . . .
O1B O 1.3462(13) 0.5099(9) 0.3999(4) 0.082(6) Uani 1 1 d . . . . .
O2B O 1.1449(15) 0.6796(8) 0.3739(4) 0.080(6) Uani 1 1 d . . . . .
O3B O 0.8184(11) 0.3919(7) 0.3556(3) 0.044(4) Uani 1 1 d . . . . .
O4B O 0.9858(13) 0.3887(7) 0.2791(3) 0.058(4) Uani 1 1 d . . . . .
O5B O 1.2460(17) 0.4522(11) 0.2632(4) 0.095(7) Uani 1 1 d . . . . .
O6B O 1.4522(13) 0.4855(11) 0.3406(4) 0.089(6) Uani 1 1 d . . . . .
O7B O 1.2821(17) 0.6563(10) 0.3131(5) 0.117(9) Uani 1 1 d . . . . .
C1B C 1.2617(17) 0.5186(11) 0.3897(5) 0.052(6) Uani 1 1 d . . . . .
C2B C 1.1312(18) 0.6213(13) 0.3725(5) 0.054(6) Uani 1 1 d . . . . .
C3B C 0.8773(15) 0.4262(10) 0.3470(4) 0.035(5) Uani 1 1 d . . . . .
C4B C 0.9796(18) 0.4223(10) 0.2978(4) 0.042(5) Uani 1 1 d . . . . .
C5B C 1.2402(17) 0.4725(12) 0.2845(6) 0.060(7) Uani 1 1 d . . . . .
C6B C 1.3614(17) 0.4956(12) 0.3338(5) 0.055(6) Uani 1 1 d . . . . .
C7B C 1.2536(18) 0.6006(14) 0.3154(6) 0.071(8) Uani 1 1 d . . . . .
C8B C 1.0398(19) 0.5632(10) 0.4406(5) 0.049(6) Uani 1 1 d . . . . .
C9B C 1.1353(19) 0.6025(10) 0.4431(5) 0.054(6) Uani 1 1 d . . . . .
H9B H 1.1899 0.6016 0.4290 0.064 Uiso 1 1 calc R U . . .
C10B C 1.152(3) 0.6427(13) 0.4655(7) 0.094(12) Uani 1 1 d . . . . .
H10B H 1.2159 0.6705 0.4666 0.112 Uiso 1 1 calc R U . . .
C11B C 1.078(5) 0.6419(16) 0.4856(6) 0.14(2) Uani 1 1 d . . . . .
H11B H 1.0964 0.6638 0.5022 0.172 Uiso 1 1 calc R U . . .
C12B C 0.969(5) 0.6095(14) 0.4838(5) 0.15(2) Uani 1 1 d . . . . .
H12B H 0.9108 0.6171 0.4967 0.176 Uiso 1 1 calc R U . . .
C13B C 0.955(3) 0.5653(10) 0.4612(4) 0.073(9) Uani 1 1 d . . . . .
H13B H 0.8913 0.5377 0.4599 0.087 Uiso 1 1 calc R U . . .
C14B C 1.0730(15) 0.4270(9) 0.4256(4) 0.034(5) Uani 1 1 d . . . . .
C15B C 1.1291(16) 0.4253(10) 0.4508(4) 0.042(5) Uani 1 1 d . . . . .
H15B H 1.1417 0.4649 0.4609 0.050 Uiso 1 1 calc R U . . .
C16B C 1.1656(15) 0.3644(10) 0.4605(4) 0.036(5) Uani 1 1 d . . . . .
H16B H 1.2035 0.3628 0.4775 0.043 Uiso 1 1 calc R U . . .
C17B C 1.1491(14) 0.3068(9) 0.4466(4) 0.028(4) Uani 1 1 d . . . . .
H17B H 1.1714 0.2655 0.4542 0.033 Uiso 1 1 calc R U . . .
C18B C 1.0993(14) 0.3095(10) 0.4212(4) 0.034(5) Uani 1 1 d . . . . .
H18B H 1.0914 0.2702 0.4106 0.041 Uiso 1 1 calc R U . . .
C19B C 1.0621(16) 0.3680(11) 0.4115(4) 0.042(5) Uani 1 1 d . . . . .
H19B H 1.0268 0.3688 0.3941 0.051 Uiso 1 1 calc R U . . .
C20B C 0.8723(19) 0.4886(9) 0.4106(4) 0.050(6) Uani 1 1 d . . . . .
C21B C 0.8307(17) 0.4329(10) 0.4238(4) 0.044(6) Uani 1 1 d . . . . .
H21B H 0.8800 0.4068 0.4345 0.053 Uiso 1 1 calc R U . . .
C22B C 0.7205(19) 0.4140(11) 0.4218(5) 0.054(6) Uani 1 1 d . . . . .
H22B H 0.6962 0.3744 0.4305 0.064 Uiso 1 1 calc R U . . .
C23B C 0.6438(19) 0.4525(12) 0.4071(4) 0.052(6) Uani 1 1 d . . . . .
H23B H 0.5680 0.4391 0.4053 0.062 Uiso 1 1 calc R U . . .
C24B C 0.6837(18) 0.5134(10) 0.3948(4) 0.044(5) Uani 1 1 d . . . . .
H24B H 0.6329 0.5416 0.3854 0.053 Uiso 1 1 calc R U . . .
C25B C 0.7952(17) 0.5310(8) 0.3965(4) 0.034(5) Uani 1 1 d . . . . .
C26B C 0.8218(17) 0.5953(9) 0.3839(4) 0.040(3) Uani 1 1 d . . . . .
C27B C 0.7865(18) 0.6191(9) 0.3575(4) 0.040(3) Uani 1 1 d . . . . .
C28B C 0.8249(18) 0.6862(10) 0.3547(5) 0.047(6) Uani 1 1 d . . . . .
H28B H 0.8097 0.7151 0.3398 0.057 Uiso 1 1 calc R U . . .
C29B C 0.891(2) 0.7018(11) 0.3784(4) 0.058(6) Uani 1 1 d . . . . .
H29B H 0.9322 0.7414 0.3815 0.069 Uiso 1 1 calc R U . . .
C30B C 0.8821(17) 0.6481(9) 0.3960(4) 0.040(3) Uani 1 1 d . . . . .
H30B H 0.9126 0.6469 0.4139 0.048 Uiso 1 1 calc R U . . .
C31B C 0.553(2) 0.6813(18) 0.3895(6) 0.086(10) Uani 1 1 d . . . . .
H31B H 0.5034 0.6579 0.3778 0.104 Uiso 1 1 calc R U . . .
C32B C 0.609(3) 0.751(2) 0.3861(7) 0.107(14) Uani 1 1 d . . . . .
H32B H 0.5970 0.7810 0.3702 0.128 Uiso 1 1 calc R U . . .
C33B C 0.671(4) 0.7650(17) 0.4079(8) 0.129(16) Uani 1 1 d . . . . .
H33B H 0.7147 0.8039 0.4109 0.155 Uiso 1 1 calc R U . . .
C34B C 0.660(5) 0.7111(18) 0.4252(7) 0.16(3) Uani 1 1 d . . . . .
H34B H 0.6952 0.7103 0.4425 0.194 Uiso 1 1 calc R U . . .
C35B C 0.601(3) 0.6623(18) 0.4169(7) 0.117(17) Uani 1 1 d . . . . .
H35B H 0.5889 0.6215 0.4262 0.140 Uiso 1 1 calc R U . . .
C36B C 0.7311(15) 0.5793(9) 0.3353(4) 0.032(4) Uani 1 1 d . . . . .
H36B H 0.6998 0.5387 0.3442 0.039 Uiso 1 1 calc R U . . .
C37B C 0.6325(18) 0.6143(11) 0.3213(5) 0.057(6) Uani 1 1 d . . . . .
H37A H 0.6596 0.6537 0.3115 0.085 Uiso 1 1 calc R U . . .
H37B H 0.5775 0.6277 0.3350 0.085 Uiso 1 1 calc R U . . .
H37C H 0.5974 0.5837 0.3083 0.085 Uiso 1 1 calc R U . . .
C38B C 0.7578(14) 0.4970(9) 0.2878(4) 0.032(4) Uani 1 1 d . . . . .
C39B C 0.6853(15) 0.4522(9) 0.2973(4) 0.038(5) Uani 1 1 d . . . . .
H39B H 0.6672 0.4546 0.3161 0.046 Uiso 1 1 calc R U . . .
C40B C 0.6339(18) 0.4025(10) 0.2824(5) 0.048(5) Uani 1 1 d . . . . .
C41B C 0.553(2) 0.3548(12) 0.2936(5) 0.053(7) Uani 1 1 d . . . . .
C42B C 0.6612(17) 0.4006(11) 0.2539(5) 0.049(6) Uani 1 1 d . . . . .
H42B H 0.6286 0.3681 0.2424 0.059 Uiso 1 1 calc R U . . .
C43B C 0.7372(16) 0.4476(10) 0.2433(4) 0.039(5) Uani 1 1 d . . . . .
C44B C 0.754(2) 0.4493(12) 0.2127(5) 0.058(6) Uani 1 1 d . . . . .
C45B C 0.7848(16) 0.4937(9) 0.2597(4) 0.038(5) Uani 1 1 d . . . . .
H45B H 0.8371 0.5243 0.2522 0.046 Uiso 1 1 calc R U . . .
C46B C 0.8716(13) 0.6249(9) 0.2910(4) 0.030(4) Uani 1 1 d . . . . .
C47B C 0.8033(16) 0.6453(9) 0.2687(4) 0.035(5) Uani 1 1 d . . . . .
H47B H 0.7394 0.6198 0.2639 0.042 Uiso 1 1 calc R U . . .
C48B C 0.8289(18) 0.7015(9) 0.2540(4) 0.037(5) Uani 1 1 d . . . . .
C49B C 0.757(2) 0.7181(11) 0.2291(5) 0.052(6) Uani 1 1 d . . . . .
C50B C 0.9205(18) 0.7409(10) 0.2620(4) 0.045(6) Uani 1 1 d . . . . .
H50B H 0.9390 0.7802 0.2522 0.054 Uiso 1 1 calc R U . . .
C51B C 0.9815(19) 0.7216(8) 0.2838(4) 0.040(5) Uani 1 1 d . . . . .
C52B C 1.081(3) 0.7649(11) 0.2913(5) 0.063(8) Uani 1 1 d . . . . .
C53B C 0.9634(13) 0.6629(7) 0.2982(3) 0.020(4) Uani 1 1 d . . . . .
H53B H 1.0123 0.6495 0.3125 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 1.85(2) . yes
Ru1 C2 1.869(18) . yes
Ru1 P1 2.348(5) . yes
Ru1 S1 2.358(5) . yes
Ru1 Ru3 2.746(2) . yes
Ru1 Ru2 2.9150(19) . yes
Ru1 H1 1.5692 . ?
Ru2 C3 1.904(19) . yes
Ru2 C4 1.92(2) . yes
Ru2 P2 2.335(4) . yes
Ru2 S1 2.361(5) . yes
Ru2 Ru3 2.8943(19) . yes
Ru2 H1 1.9036 . ?
Ru2 H2 1.5279 . ?
Ru3 C6 1.81(2) . yes
Ru3 C7 1.89(2) . yes
Ru3 C5 1.93(2) . yes
Ru3 S1 2.351(5) . yes
Ru3 H2 1.6742 . ?
Fe1 C28 2.003(18) . ?
Fe1 C29 2.027(18) . ?
Fe1 C27 2.031(19) . ?
Fe1 C35 2.03(2) . ?
Fe1 C30 2.052(17) . ?
Fe1 C31 2.06(2) . ?
Fe1 C26 2.072(17) . ?
Fe1 C33 2.08(2) . ?
Fe1 C32 2.08(2) . ?
Fe1 C34 2.08(2) . ?
P1 C8 1.794(18) . ?
P1 C20 1.843(17) . ?
P1 C14 1.85(2) . ?
P2 C46 1.800(18) . ?
P2 C38 1.827(17) . ?
P2 C36 1.848(16) . ?
F1 C41 1.25(3) . ?
F2 C41 1.30(3) . ?
F3 C41 1.23(3) . ?
F4 C44 1.28(2) . ?
F5 C44 1.34(2) . ?
F6 C44 1.32(3) . ?
F7 C49 1.29(3) . ?
F8 C49 1.22(3) . ?
F9 C49 1.27(3) . ?
F10 C52 1.33(3) . ?
F11 C52 1.35(2) . ?
F12 C52 1.25(2) . ?
O1 C1 1.16(2) . ?
O2 C2 1.148(19) . ?
O3 C3 1.13(2) . ?
O4 C4 1.12(2) . ?
O5 C5 1.13(2) . ?
O6 C6 1.20(2) . ?
O7 C7 1.13(2) . ?
C8 C9 1.37(2) . ?
C8 C13 1.46(3) . ?
C9 C10 1.41(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.35(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 C19 1.39(2) . ?
C15 C16 1.33(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.38(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.41(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.41(2) . ?
C20 C21 1.43(2) . ?
C21 C22 1.39(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.36(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.42(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.44(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.45(2) . ?
C26 C27 1.44(2) . ?
C26 C30 1.45(2) . ?
C27 C28 1.42(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.42(2) . ?
C29 H29 0.9500 . ?
C30 C36 1.51(2) . ?
C31 C35 1.41(3) . ?
C31 C32 1.47(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.41(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.36(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.49(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.54(2) . ?
C36 H36 1.0000 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 0.9800 . ?
C38 C45 1.38(2) . ?
C38 C39 1.40(2) . ?
C39 C40 1.36(2) . ?
C39 H39 0.9500 . ?
C40 C42 1.43(3) . ?
C40 C41 1.54(3) . ?
C42 C43 1.37(3) . ?
C42 H42 0.9500 . ?
C43 C45 1.39(2) . ?
C43 C44 1.50(3) . ?
C45 H45 0.9500 . ?
C46 C53 1.38(2) . ?
C46 C47 1.44(2) . ?
C47 C48 1.39(2) . ?
C47 H47 0.9500 . ?
C48 C50 1.39(3) . ?
C48 C49 1.52(3) . ?
C50 C51 1.36(3) . ?
C50 H50 0.9500 . ?
C51 C53 1.37(3) . ?
C51 C52 1.55(3) . ?
C53 H53 0.9500 . ?
Ru1B C2B 1.85(3) . yes
Ru1B C1B 1.87(2) . yes
Ru1B P1B 2.339(5) . yes
Ru1B S1B 2.347(5) . yes
Ru1B Ru3B 2.744(2) . yes
Ru1B Ru2B 2.901(2) . yes
Ru1B H1B 1.5378 . ?
Ru2B C4B 1.91(2) . yes
Ru2B C3B 1.94(2) . yes
Ru2B P2B 2.346(5) . yes
Ru2B S1B 2.370(5) . yes
Ru2B Ru3B 2.894(2) . yes
Ru2B H1B 1.6579 . ?
Ru2B H2B 1.7799 . ?
Ru3B C6B 1.85(2) . yes
Ru3B C7B 1.86(3) . yes
Ru3B C5B 1.98(3) . yes
Ru3B S1B 2.343(5) . yes
Ru3B H2B 1.4132 . ?
Fe1B C30B 2.00(2) . ?
Fe1B C32B 2.01(3) . ?
Fe1B C28B 2.03(2) . ?
Fe1B C26B 2.062(18) . ?
Fe1B C29B 2.06(3) . ?
Fe1B C33B 2.07(3) . ?
Fe1B C27B 2.071(19) . ?
Fe1B C34B 2.07(3) . ?
Fe1B C31B 2.08(3) . ?
Fe1B C35B 2.09(3) . ?
P1B C14B 1.832(18) . ?
P1B C20B 1.83(2) . ?
P1B C8B 1.86(2) . ?
P2B C38B 1.814(18) . ?
P2B C46B 1.829(19) . ?
P2B C36B 1.881(18) . ?
F1B C41B 1.33(3) . ?
F2B C41B 1.35(3) . ?
F3B C41B 1.28(3) . ?
F4B C44B 1.35(2) . ?
F5B C44B 1.32(2) . ?
F6B C44B 1.38(3) . ?
F7B C49B 1.28(3) . ?
F8B C49B 1.28(3) . ?
F9B C49B 1.29(2) . ?
F10B C52B 1.34(2) . ?
F11B C52B 1.31(2) . ?
F12B C52B 1.30(3) . ?
O1B C1B 1.14(2) . ?
O2B C2B 1.19(2) . ?
O3B C3B 1.07(2) . ?
O4B C4B 1.14(2) . ?
O5B C5B 1.13(3) . ?
O6B C6B 1.15(2) . ?
O7B C7B 1.18(3) . ?
C8B C9B 1.40(3) . ?
C8B C13B 1.43(3) . ?
C9B C10B 1.38(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.33(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.46(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.43(3) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C19B 1.38(3) . ?
C14B C15B 1.41(3) . ?
C15B C16B 1.38(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.36(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.38(2) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.35(3) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.39(2) . ?
C20B C25B 1.43(3) . ?
C21B C22B 1.37(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.40(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.45(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.38(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.47(2) . ?
C26B C30B 1.42(3) . ?
C26B C27B 1.44(3) . ?
C27B C28B 1.43(3) . ?
C27B C36B 1.51(3) . ?
C28B C29B 1.44(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.39(3) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C35B 1.51(4) . ?
C31B C32B 1.56(4) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.34(5) . ?
C32B H32B 1.0000 . ?
C33B C34B 1.38(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.28(6) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.54(2) . ?
C36B H36B 1.0000 . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C38B C39B 1.33(2) . ?
C38B C45B 1.42(2) . ?
C39B C40B 1.38(3) . ?
C39B H39B 0.9500 . ?
C40B C42B 1.43(3) . ?
C40B C41B 1.47(3) . ?
C42B C43B 1.41(3) . ?
C42B H42B 0.9500 . ?
C43B C45B 1.35(2) . ?
C43B C44B 1.51(3) . ?
C45B H45B 0.9500 . ?
C46B C53B 1.38(2) . ?
C46B C47B 1.43(2) . ?
C47B C48B 1.37(2) . ?
C47B H47B 0.9500 . ?
C48B C50B 1.41(3) . ?
C48B C49B 1.53(3) . ?
C50B C51B 1.35(3) . ?
C50B H50B 0.9500 . ?
C51B C53B 1.39(2) . ?
C51B C52B 1.52(3) . ?
C53B H53B 0.9500 . ?

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
C1 Ru1 C2 92.2(8) . . ?
C1 Ru1 P1 91.5(6) . . ?
C2 Ru1 P1 103.5(5) . . ?
C1 Ru1 S1 96.0(5) . . ?
C2 Ru1 S1 152.0(5) . . ?
P1 Ru1 S1 102.88(17) . . ?
C1 Ru1 Ru3 94.4(6) . . ?
C2 Ru1 Ru3 98.6(5) . . ?
P1 Ru1 Ru3 156.81(13) . . ?
S1 Ru1 Ru3 54.22(12) . . ?
C1 Ru1 Ru2 146.8(5) . . ?
C2 Ru1 Ru2 112.5(5) . . ?
P1 Ru1 Ru2 103.05(12) . . ?
S1 Ru1 Ru2 51.91(11) . . ?
Ru3 Ru1 Ru2 61.42(5) . . ?
C1 Ru1 H1 165.1 . . ?
C2 Ru1 H1 96.9 . . ?
P1 Ru1 H1 74.9 . . ?
S1 Ru1 H1 81.3 . . ?
Ru3 Ru1 H1 95.9 . . ?
Ru2 Ru1 H1 36.7 . . ?
C3 Ru2 C4 92.1(9) . . ?
C3 Ru2 P2 90.9(6) . . ?
C4 Ru2 P2 94.4(6) . . ?
C3 Ru2 S1 93.0(6) . . ?
C4 Ru2 S1 92.7(6) . . ?
P2 Ru2 S1 171.70(17) . . ?
C3 Ru2 Ru3 144.9(6) . . ?
C4 Ru2 Ru3 89.8(7) . . ?
P2 Ru2 Ru3 123.84(12) . . ?
S1 Ru2 Ru3 51.94(12) . . ?
C3 Ru2 Ru1 104.6(6) . . ?
C4 Ru2 Ru1 140.7(6) . . ?
P2 Ru2 Ru1 120.06(12) . . ?
S1 Ru2 Ru1 51.79(12) . . ?
Ru3 Ru2 Ru1 56.41(5) . . ?
C3 Ru2 H1 86.9 . . ?
C4 Ru2 H1 167.8 . . ?
P2 Ru2 H1 97.7 . . ?
S1 Ru2 H1 75.2 . . ?
Ru3 Ru2 H1 84.2 . . ?
Ru1 Ru2 H1 29.5 . . ?
C3 Ru2 H2 169.8 . . ?
C4 Ru2 H2 83.4 . . ?
P2 Ru2 H2 98.5 . . ?
S1 Ru2 H2 78.2 . . ?
Ru3 Ru2 H2 26.6 . . ?
Ru1 Ru2 H2 74.0 . . ?
H1 Ru2 H2 95.6 . . ?
C6 Ru3 C7 92.4(10) . . ?
C6 Ru3 C5 95.7(9) . . ?
C7 Ru3 C5 98.3(10) . . ?
C6 Ru3 S1 94.4(7) . . ?
C7 Ru3 S1 157.4(7) . . ?
C5 Ru3 S1 102.5(7) . . ?
C6 Ru3 Ru1 96.1(6) . . ?
C7 Ru3 Ru1 103.4(8) . . ?
C5 Ru3 Ru1 154.8(7) . . ?
S1 Ru3 Ru1 54.44(13) . . ?
C6 Ru3 Ru2 146.3(6) . . ?
C7 Ru3 Ru2 116.7(7) . . ?
C5 Ru3 Ru2 96.6(7) . . ?
S1 Ru3 Ru2 52.27(11) . . ?
Ru1 Ru3 Ru2 62.18(5) . . ?
C6 Ru3 H2 170.4 . . ?
C7 Ru3 H2 96.2 . . ?
C5 Ru3 H2 87.5 . . ?
S1 Ru3 H2 76.0 . . ?
Ru1 Ru3 H2 77.6 . . ?
Ru2 Ru3 H2 24.1 . . ?
C28 Fe1 C29 40.4(7) . . ?
C28 Fe1 C27 41.1(7) . . ?
C29 Fe1 C27 68.4(7) . . ?
C28 Fe1 C35 114.9(9) . . ?
C29 Fe1 C35 149.3(9) . . ?
C27 Fe1 C35 105.2(9) . . ?
C28 Fe1 C30 69.1(7) . . ?
C29 Fe1 C30 40.9(6) . . ?
C27 Fe1 C30 69.3(7) . . ?
C35 Fe1 C30 167.1(9) . . ?
C28 Fe1 C31 148.0(8) . . ?
C29 Fe1 C31 170.1(8) . . ?
C27 Fe1 C31 115.3(8) . . ?
C35 Fe1 C31 40.3(8) . . ?
C30 Fe1 C31 130.4(8) . . ?
C28 Fe1 C26 69.0(6) . . ?
C29 Fe1 C26 68.5(6) . . ?
C27 Fe1 C26 40.9(6) . . ?
C35 Fe1 C26 127.2(9) . . ?
C30 Fe1 C26 41.2(6) . . ?
C31 Fe1 C26 107.8(7) . . ?
C28 Fe1 C33 130.1(8) . . ?
C29 Fe1 C33 112.1(8) . . ?
C27 Fe1 C33 165.9(8) . . ?
C35 Fe1 C33 66.8(9) . . ?
C30 Fe1 C33 121.0(8) . . ?
C31 Fe1 C33 66.7(9) . . ?
C26 Fe1 C33 153.1(8) . . ?
C28 Fe1 C32 168.0(8) . . ?
C29 Fe1 C32 131.1(8) . . ?
C27 Fe1 C32 150.5(8) . . ?
C35 Fe1 C32 69.2(9) . . ?
C30 Fe1 C32 109.6(8) . . ?
C31 Fe1 C32 41.7(8) . . ?
C26 Fe1 C32 118.4(8) . . ?
C33 Fe1 C32 39.5(8) . . ?
C28 Fe1 C34 107.0(8) . . ?
C29 Fe1 C34 116.9(8) . . ?
C27 Fe1 C34 128.2(9) . . ?
C35 Fe1 C34 42.3(9) . . ?
C30 Fe1 C34 150.1(8) . . ?
C31 Fe1 C34 68.8(9) . . ?
C26 Fe1 C34 167.2(9) . . ?
C33 Fe1 C34 38.2(8) . . ?
C32 Fe1 C34 67.9(9) . . ?
Ru3 S1 Ru1 71.34(14) . . ?
Ru3 S1 Ru2 75.79(15) . . ?
Ru1 S1 Ru2 76.30(14) . . ?
C8 P1 C20 102.9(9) . . ?
C8 P1 C14 100.1(8) . . ?
C20 P1 C14 104.1(8) . . ?
C8 P1 Ru1 119.6(7) . . ?
C20 P1 Ru1 119.5(6) . . ?
C14 P1 Ru1 108.1(6) . . ?
C46 P2 C38 105.4(8) . . ?
C46 P2 C36 101.0(7) . . ?
C38 P2 C36 103.4(7) . . ?
C46 P2 Ru2 120.4(6) . . ?
C38 P2 Ru2 107.0(6) . . ?
C36 P2 Ru2 117.8(5) . . ?
O1 C1 Ru1 176.0(17) . . ?
O2 C2 Ru1 177.9(16) . . ?
O3 C3 Ru2 174.7(19) . . ?
O4 C4 Ru2 176.2(19) . . ?
O5 C5 Ru3 179(2) . . ?
O6 C6 Ru3 175.6(19) . . ?
O7 C7 Ru3 173(3) . . ?
C9 C8 C13 114.9(16) . . ?
C9 C8 P1 123.2(16) . . ?
C13 C8 P1 121.8(13) . . ?
C8 C9 C10 122.3(18) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 119.9(18) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 122.3(18) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 116.8(18) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C12 C13 C8 123.3(17) . . ?
C12 C13 H13 118.4 . . ?
C8 C13 H13 118.4 . . ?
C15 C14 C19 119(2) . . ?
C15 C14 P1 122.1(16) . . ?
C19 C14 P1 118.5(15) . . ?
C16 C15 C14 126(2) . . ?
C16 C15 H15 116.9 . . ?
C14 C15 H15 116.9 . . ?
C15 C16 C17 116(2) . . ?
C15 C16 H16 122.2 . . ?
C17 C16 H16 122.2 . . ?
C18 C17 C16 122(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 117(2) . . ?
C14 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C25 C20 C21 118.4(16) . . ?
C25 C20 P1 123.2(14) . . ?
C21 C20 P1 118.4(13) . . ?
C22 C21 C20 122.5(18) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C21 118.9(18) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.9(17) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 119.1(19) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 119.0(18) . . ?
C20 C25 C26 125.7(17) . . ?
C24 C25 C26 115.3(18) . . ?
C27 C26 C30 107.1(15) . . ?
C27 C26 C25 127.1(16) . . ?
C30 C26 C25 125.6(15) . . ?
C27 C26 Fe1 68.0(10) . . ?
C30 C26 Fe1 68.7(10) . . ?
C25 C26 Fe1 124.2(12) . . ?
C28 C27 C26 108.1(16) . . ?
C28 C27 Fe1 68.4(11) . . ?
C26 C27 Fe1 71.1(10) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Fe1 C27 H27 126.1 . . ?
C29 C28 C27 108.6(15) . . ?
C29 C28 Fe1 70.7(11) . . ?
C27 C28 Fe1 70.5(10) . . ?
C29 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
Fe1 C28 H28 124.7 . . ?
C28 C29 C30 109.5(15) . . ?
C28 C29 Fe1 68.9(10) . . ?
C30 C29 Fe1 70.5(10) . . ?
C28 C29 H29 125.3 . . ?
C30 C29 H29 125.3 . . ?
Fe1 C29 H29 127.0 . . ?
C29 C30 C26 106.7(15) . . ?
C29 C30 C36 125.3(15) . . ?
C26 C30 C36 127.5(15) . . ?
C29 C30 Fe1 68.6(10) . . ?
C26 C30 Fe1 70.2(9) . . ?
C36 C30 Fe1 132.0(12) . . ?
C35 C31 C32 108(2) . . ?
C35 C31 Fe1 68.9(13) . . ?
C32 C31 Fe1 70.0(11) . . ?
C35 C31 H31 125.9 . . ?
C32 C31 H31 125.9 . . ?
Fe1 C31 H31 126.8 . . ?
C33 C32 C31 104(2) . . ?
C33 C32 Fe1 70.0(12) . . ?
C31 C32 Fe1 68.3(11) . . ?
C33 C32 H32 127.9 . . ?
C31 C32 H32 127.9 . . ?
Fe1 C32 H32 125.4 . . ?
C34 C33 C32 114(2) . . ?
C34 C33 Fe1 71.2(13) . . ?
C32 C33 Fe1 70.5(12) . . ?
C34 C33 H33 122.8 . . ?
C32 C33 H33 122.8 . . ?
Fe1 C33 H33 127.3 . . ?
C33 C34 C35 105(2) . . ?
C33 C34 Fe1 70.6(12) . . ?
C35 C34 Fe1 67.1(12) . . ?
C33 C34 H34 127.4 . . ?
C35 C34 H34 127.4 . . ?
Fe1 C34 H34 126.5 . . ?
C31 C35 C34 108(2) . . ?
C31 C35 Fe1 70.8(12) . . ?
C34 C35 Fe1 70.6(13) . . ?
C31 C35 H35 126.1 . . ?
C34 C35 H35 126.1 . . ?
Fe1 C35 H35 124.1 . . ?
C30 C36 C37 113.2(13) . . ?
C30 C36 P2 110.4(11) . . ?
C37 C36 P2 114.6(11) . . ?
C30 C36 H36 106.0 . . ?
C37 C36 H36 106.0 . . ?
P2 C36 H36 106.0 . . ?
C36 C37 H37D 109.5 . . ?
C36 C37 H37E 109.5 . . ?
H37D C37 H37E 109.5 . . ?
C36 C37 H37F 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C45 C38 C39 119.4(16) . . ?
C45 C38 P2 119.8(14) . . ?
C39 C38 P2 120.5(14) . . ?
C40 C39 C38 121.0(19) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C42 120(2) . . ?
C39 C40 C41 120(2) . . ?
C42 C40 C41 119.9(19) . . ?
F3 C41 F1 108(2) . . ?
F3 C41 F2 107(2) . . ?
F1 C41 F2 107(3) . . ?
F3 C41 C40 112(3) . . ?
F1 C41 C40 112(2) . . ?
F2 C41 C40 110.1(19) . . ?
C43 C42 C40 118.2(18) . . ?
C43 C42 H42 120.9 . . ?
C40 C42 H42 120.9 . . ?
C42 C43 C45 122.0(19) . . ?
C42 C43 C44 117.4(18) . . ?
C45 C43 C44 120.6(19) . . ?
F4 C44 F6 108.0(18) . . ?
F4 C44 F5 105(2) . . ?
F6 C44 F5 106(2) . . ?
F4 C44 C43 116(2) . . ?
F6 C44 C43 111.8(19) . . ?
F5 C44 C43 109.8(16) . . ?
C38 C45 C43 119.4(18) . . ?
C38 C45 H45 120.3 . . ?
C43 C45 H45 120.3 . . ?
C53 C46 C47 116.0(17) . . ?
C53 C46 P2 122.7(14) . . ?
C47 C46 P2 121.1(13) . . ?
C48 C47 C46 120.6(16) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C50 120.4(17) . . ?
C47 C48 C49 119.3(18) . . ?
C50 C48 C49 120.2(19) . . ?
F8 C49 F9 108(3) . . ?
F8 C49 F7 112(3) . . ?
F9 C49 F7 102(2) . . ?
F8 C49 C48 114(2) . . ?
F9 C49 C48 109(2) . . ?
F7 C49 C48 111(2) . . ?
C51 C50 C48 118.7(18) . . ?
C51 C50 H50 120.7 . . ?
C48 C50 H50 120.7 . . ?
C50 C51 C53 121.6(18) . . ?
C50 C51 C52 117.0(19) . . ?
C53 C51 C52 121.3(18) . . ?
F12 C52 F10 113(2) . . ?
F12 C52 F11 104(2) . . ?
F10 C52 F11 104.6(18) . . ?
F12 C52 C51 112.2(19) . . ?
F10 C52 C51 112(2) . . ?
F11 C52 C51 110.6(17) . . ?
C51 C53 C46 122.4(18) . . ?
C51 C53 H53 118.8 . . ?
C46 C53 H53 118.8 . . ?
C2B Ru1B C1B 94.2(9) . . ?
C2B Ru1B P1B 102.1(7) . . ?
C1B Ru1B P1B 92.4(7) . . ?
C2B Ru1B S1B 150.9(7) . . ?
C1B Ru1B S1B 94.3(7) . . ?
P1B Ru1B S1B 105.33(18) . . ?
C2B Ru1B Ru3B 97.6(7) . . ?
C1B Ru1B Ru3B 93.3(7) . . ?
P1B Ru1B Ru3B 159.05(14) . . ?
S1B Ru1B Ru3B 54.13(14) . . ?
C2B Ru1B Ru2B 111.2(7) . . ?
C1B Ru1B Ru2B 145.6(7) . . ?
P1B Ru1B Ru2B 103.95(14) . . ?
S1B Ru1B Ru2B 52.41(12) . . ?
Ru3B Ru1B Ru2B 61.61(6) . . ?
C2B Ru1B H1B 111.5 . . ?
C1B Ru1B H1B 154.1 . . ?
P1B Ru1B H1B 78.8 . . ?
S1B Ru1B H1B 65.3 . . ?
Ru3B Ru1B H1B 87.4 . . ?
Ru2B Ru1B H1B 25.8 . . ?
C4B Ru2B C3B 89.4(8) . . ?
C4B Ru2B P2B 93.9(6) . . ?
C3B Ru2B P2B 91.9(5) . . ?
C4B Ru2B S1B 92.8(6) . . ?
C3B Ru2B S1B 92.1(5) . . ?
P2B Ru2B S1B 172.21(19) . . ?
C4B Ru2B Ru3B 93.6(7) . . ?
C3B Ru2B Ru3B 143.8(5) . . ?
P2B Ru2B Ru3B 123.75(13) . . ?
S1B Ru2B Ru3B 51.69(13) . . ?
C4B Ru2B Ru1B 142.4(7) . . ?
C3B Ru2B Ru1B 102.2(5) . . ?
P2B Ru2B Ru1B 120.87(14) . . ?
S1B Ru2B Ru1B 51.67(13) . . ?
Ru3B Ru2B Ru1B 56.51(6) . . ?
C4B Ru2B H1B 153.9 . . ?
C3B Ru2B H1B 81.4 . . ?
P2B Ru2B H1B 110.7 . . ?
S1B Ru2B H1B 63.4 . . ?
Ru3B Ru2B H1B 80.3 . . ?
Ru1B Ru2B H1B 23.8 . . ?
C4B Ru2B H2B 78.4 . . ?
C3B Ru2B H2B 156.7 . . ?
P2B Ru2B H2B 108.5 . . ?
S1B Ru2B H2B 69.0 . . ?
Ru3B Ru2B H2B 22.1 . . ?
Ru1B Ru2B H2B 77.3 . . ?
H1B Ru2B H2B 101.0 . . ?
C6B Ru3B C7B 90.5(11) . . ?
C6B Ru3B C5B 96.6(9) . . ?
C7B Ru3B C5B 102.5(11) . . ?
C6B Ru3B S1B 93.7(7) . . ?
C7B Ru3B S1B 150.1(8) . . ?
C5B Ru3B S1B 106.4(7) . . ?
C6B Ru3B Ru1B 95.4(7) . . ?
C7B Ru3B Ru1B 95.9(7) . . ?
C5B Ru3B Ru1B 157.9(7) . . ?
S1B Ru3B Ru1B 54.26(14) . . ?
C6B Ru3B Ru2B 145.8(7) . . ?
C7B Ru3B Ru2B 115.6(7) . . ?
C5B Ru3B Ru2B 98.6(6) . . ?
S1B Ru3B Ru2B 52.55(12) . . ?
Ru1B Ru3B Ru2B 61.88(5) . . ?
C6B Ru3B H2B 162.7 . . ?
C7B Ru3B H2B 105.9 . . ?
C5B Ru3B H2B 74.9 . . ?
S1B Ru3B H2B 74.9 . . ?
Ru1B Ru3B H2B 88.4 . . ?
Ru2B Ru3B H2B 28.3 . . ?
C30B Fe1B C32B 153.2(16) . . ?
C30B Fe1B C28B 68.8(9) . . ?
C32B Fe1B C28B 108.9(12) . . ?
C30B Fe1B C26B 40.8(8) . . ?
C32B Fe1B C26B 165.4(15) . . ?
C28B Fe1B C26B 69.3(8) . . ?
C30B Fe1B C29B 39.9(8) . . ?
C32B Fe1B C29B 120.6(15) . . ?
C28B Fe1B C29B 41.3(8) . . ?
C26B Fe1B C29B 68.2(9) . . ?
C30B Fe1B C33B 118.4(16) . . ?
C32B Fe1B C33B 38.3(14) . . ?
C28B Fe1B C33B 121.1(12) . . ?
C26B Fe1B C33B 155.4(16) . . ?
C29B Fe1B C33B 103.9(14) . . ?
C30B Fe1B C27B 68.1(8) . . ?
C32B Fe1B C27B 128.6(12) . . ?
C28B Fe1B C27B 40.9(7) . . ?
C26B Fe1B C27B 40.8(7) . . ?
C29B Fe1B C27B 68.2(9) . . ?
C33B Fe1B C27B 159.8(13) . . ?
C30B Fe1B C34B 106.8(16) . . ?
C32B Fe1B C34B 64.0(15) . . ?
C28B Fe1B C34B 156.3(16) . . ?
C26B Fe1B C34B 123.5(11) . . ?
C29B Fe1B C34B 120.5(18) . . ?
C33B Fe1B C34B 39.0(12) . . ?
C27B Fe1B C34B 161.0(11) . . ?
C30B Fe1B C31B 157.6(13) . . ?
C32B Fe1B C31B 44.6(13) . . ?
C28B Fe1B C31B 126.9(11) . . ?
C26B Fe1B C31B 124.1(12) . . ?
C29B Fe1B C31B 162.4(13) . . ?
C33B Fe1B C31B 69.9(15) . . ?
C27B Fe1B C31B 111.7(10) . . ?
C34B Fe1B C31B 65.5(18) . . ?
C30B Fe1B C35B 119.2(11) . . ?
C32B Fe1B C35B 69.3(13) . . ?
C28B Fe1B C35B 166.6(16) . . ?
C26B Fe1B C35B 108.9(9) . . ?
C29B Fe1B C35B 151.5(15) . . ?
C33B Fe1B C35B 66.3(14) . . ?
C27B Fe1B C35B 129.3(14) . . ?
C34B Fe1B C35B 35.7(16) . . ?
C31B Fe1B C35B 42.3(12) . . ?
Ru3B S1B Ru1B 71.61(15) . . ?
Ru3B S1B Ru2B 75.76(16) . . ?
Ru1B S1B Ru2B 75.91(16) . . ?
C14B P1B C20B 99.7(9) . . ?
C14B P1B C8B 101.6(9) . . ?
C20B P1B C8B 103.5(10) . . ?
C14B P1B Ru1B 109.1(7) . . ?
C20B P1B Ru1B 122.6(7) . . ?
C8B P1B Ru1B 117.2(8) . . ?
C38B P2B C46B 106.3(8) . . ?
C38B P2B C36B 102.2(8) . . ?
C46B P2B C36B 102.7(8) . . ?
C38B P2B Ru2B 106.4(6) . . ?
C46B P2B Ru2B 120.7(6) . . ?
C36B P2B Ru2B 116.8(6) . . ?
O1B C1B Ru1B 177(2) . . ?
O2B C2B Ru1B 174(2) . . ?
O3B C3B Ru2B 173.8(18) . . ?
O4B C4B Ru2B 174(2) . . ?
O5B C5B Ru3B 175(2) . . ?
O6B C6B Ru3B 177(2) . . ?
O7B C7B Ru3B 175(3) . . ?
C9B C8B C13B 120(2) . . ?
C9B C8B P1B 120.6(18) . . ?
C13B C8B P1B 119.4(17) . . ?
C10B C9B C8B 121(3) . . ?
C10B C9B H9B 119.3 . . ?
C8B C9B H9B 119.3 . . ?
C11B C10B C9B 119(3) . . ?
C11B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C10B C11B C12B 124(3) . . ?
C10B C11B H11B 118.0 . . ?
C12B C11B H11B 118.0 . . ?
C13B C12B C11B 115(3) . . ?
C13B C12B H12B 122.5 . . ?
C11B C12B H12B 122.5 . . ?
C8B C13B C12B 119(3) . . ?
C8B C13B H13B 120.3 . . ?
C12B C13B H13B 120.3 . . ?
C19B C14B C15B 117.7(17) . . ?
C19B C14B P1B 121.0(15) . . ?
C15B C14B P1B 121.2(15) . . ?
C16B C15B C14B 118.3(18) . . ?
C16B C15B H15B 120.8 . . ?
C14B C15B H15B 120.8 . . ?
C17B C16B C15B 122.4(18) . . ?
C17B C16B H16B 118.8 . . ?
C15B C16B H16B 118.8 . . ?
C16B C17B C18B 118.9(17) . . ?
C16B C17B H17B 120.6 . . ?
C18B C17B H17B 120.6 . . ?
C19B C18B C17B 119.6(19) . . ?
C19B C18B H18B 120.2 . . ?
C17B C18B H18B 120.2 . . ?
C18B C19B C14B 122.9(19) . . ?
C18B C19B H19B 118.5 . . ?
C14B C19B H19B 118.5 . . ?
C21B C20B C25B 118(2) . . ?
C21B C20B P1B 119.8(17) . . ?
C25B C20B P1B 122.0(15) . . ?
C22B C21B C20B 122(2) . . ?
C22B C21B H21B 118.8 . . ?
C20B C21B H21B 118.8 . . ?
C21B C22B C23B 120.8(19) . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B H22B 119.6 . . ?
C22B C23B C24B 118(2) . . ?
C22B C23B H23B 121.1 . . ?
C24B C23B H23B 121.1 . . ?
C25B C24B C23B 120.6(19) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C24B C25B C20B 120.0(18) . . ?
C24B C25B C26B 114.0(18) . . ?
C20B C25B C26B 126.0(18) . . ?
C30B C26B C27B 106.0(17) . . ?
C30B C26B C25B 126.4(18) . . ?
C27B C26B C25B 127.5(19) . . ?
C30B C26B Fe1B 67.3(10) . . ?
C27B C26B Fe1B 70.0(10) . . ?
C25B C26B Fe1B 124.5(14) . . ?
C28B C27B C26B 108.0(19) . . ?
C28B C27B C36B 124.8(18) . . ?
C26B C27B C36B 126.9(17) . . ?
C28B C27B Fe1B 67.8(11) . . ?
C26B C27B Fe1B 69.2(11) . . ?
C36B C27B Fe1B 133.7(15) . . ?
C27B C28B C29B 108(2) . . ?
C27B C28B Fe1B 71.3(12) . . ?
C29B C28B Fe1B 70.8(14) . . ?
C27B C28B H28B 126.2 . . ?
C29B C28B H28B 126.2 . . ?
Fe1B C28B H28B 123.4 . . ?
C30B C29B C28B 107(2) . . ?
C30B C29B Fe1B 67.6(14) . . ?
C28B C29B Fe1B 67.9(14) . . ?
C30B C29B H29B 126.5 . . ?
C28B C29B H29B 126.5 . . ?
Fe1B C29B H29B 129.5 . . ?
C29B C30B C26B 111(2) . . ?
C29B C30B Fe1B 72.5(14) . . ?
C26B C30B Fe1B 71.9(12) . . ?
C29B C30B H30B 124.4 . . ?
C26B C30B H30B 124.4 . . ?
Fe1B C30B H30B 122.7 . . ?
C35B C31B C32B 99(3) . . ?
C35B C31B Fe1B 69.1(17) . . ?
C32B C31B Fe1B 65.0(15) . . ?
C35B C31B H31B 130.4 . . ?
C32B C31B H31B 130.4 . . ?
Fe1B C31B H31B 126.9 . . ?
C33B C32B C31B 110(3) . . ?
C33B C32B Fe1B 73.3(19) . . ?
C31B C32B Fe1B 70.3(15) . . ?
C33B C32B H32B 124.7 . . ?
C31B C32B H32B 124.7 . . ?
Fe1B C32B H32B 124.7 . . ?
C32B C33B C34B 105(4) . . ?
C32B C33B Fe1B 68.4(16) . . ?
C34B C33B Fe1B 70.7(17) . . ?
C32B C33B H33B 127.4 . . ?
C34B C33B H33B 127.4 . . ?
Fe1B C33B H33B 125.2 . . ?
C35B C34B C33B 118(4) . . ?
C35B C34B Fe1B 73(2) . . ?
C33B C34B Fe1B 70.3(16) . . ?
C35B C34B H34B 121.2 . . ?
C33B C34B H34B 121.2 . . ?
Fe1B C34B H34B 127.4 . . ?
C34B C35B C31B 107(3) . . ?
C34B C35B Fe1B 71(2) . . ?
C31B C35B Fe1B 68.6(15) . . ?
C34B C35B H35B 126.3 . . ?
C31B C35B H35B 126.3 . . ?
Fe1B C35B H35B 125.4 . . ?
C27B C36B C37B 114.8(16) . . ?
C27B C36B P2B 109.7(13) . . ?
C37B C36B P2B 112.5(13) . . ?
C27B C36B H36B 106.4 . . ?
C37B C36B H36B 106.4 . . ?
P2B C36B H36B 106.4 . . ?
C36B C37B H37A 109.5 . . ?
C36B C37B H37B 109.5 . . ?
H37A C37B H37B 109.5 . . ?
C36B C37B H37C 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C39B C38B C45B 117.0(17) . . ?
C39B C38B P2B 122.2(15) . . ?
C45B C38B P2B 119.8(14) . . ?
C38B C39B C40B 126(2) . . ?
C38B C39B H39B 116.8 . . ?
C40B C39B H39B 116.8 . . ?
C39B C40B C42B 115.6(19) . . ?
C39B C40B C41B 125(2) . . ?
C42B C40B C41B 120(2) . . ?
F3B C41B F1B 108(2) . . ?
F3B C41B F2B 106.1(19) . . ?
F1B C41B F2B 106(2) . . ?
F3B C41B C40B 115(2) . . ?
F1B C41B C40B 109.6(18) . . ?
F2B C41B C40B 112(2) . . ?
C43B C42B C40B 119(2) . . ?
C43B C42B H42B 120.3 . . ?
C40B C42B H42B 120.3 . . ?
C45B C43B C42B 121(2) . . ?
C45B C43B C44B 121(2) . . ?
C42B C43B C44B 117.7(19) . . ?
F5B C44B F4B 106(2) . . ?
F5B C44B F6B 110(2) . . ?
F4B C44B F6B 105(2) . . ?
F5B C44B C43B 112(2) . . ?
F4B C44B C43B 113.4(19) . . ?
F6B C44B C43B 109.7(19) . . ?
C43B C45B C38B 120.9(19) . . ?
C43B C45B H45B 119.6 . . ?
C38B C45B H45B 119.6 . . ?
C53B C46B C47B 119.5(17) . . ?
C53B C46B P2B 119.5(13) . . ?
C47B C46B P2B 121.1(13) . . ?
C48B C47B C46B 120.7(18) . . ?
C48B C47B H47B 119.7 . . ?
C46B C47B H47B 119.7 . . ?
C47B C48B C50B 119.5(19) . . ?
C47B C48B C49B 118.2(19) . . ?
C50B C48B C49B 122.3(17) . . ?
F7B C49B F8B 106(2) . . ?
F7B C49B F9B 108(2) . . ?
F8B C49B F9B 105.7(19) . . ?
F7B C49B C48B 111.7(17) . . ?
F8B C49B C48B 113(2) . . ?
F9B C49B C48B 111.8(19) . . ?
C51B C50B C48B 118.5(18) . . ?
C51B C50B H50B 120.8 . . ?
C48B C50B H50B 120.8 . . ?
C50B C51B C53B 124.1(19) . . ?
C50B C51B C52B 116.7(17) . . ?
C53B C51B C52B 119.0(19) . . ?
F12B C52B F11B 107(2) . . ?
F12B C52B F10B 109(2) . . ?
F11B C52B F10B 105.3(19) . . ?
F12B C52B C51B 114.3(19) . . ?
F11B C52B C51B 113(2) . . ?
F10B C52B C51B 108(2) . . ?
C46B C53B C51B 117.5(17) . . ?
C46B C53B H53B 121.3 . . ?
C51B C53B H53B 121.3 . . ?

_refine_diff_density_max         1.447
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.167

_shelxl_version_number           2013-1



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_af342w8
_database_code_depnum_ccdc_archive 'CCDC 1043619'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C49 H38 Fe O7 P2 Ru3 S), 1/2(C4 H14)'
_chemical_formula_sum            'C101 H83 Fe2 O14 P4 Ru6 S2'
_chemical_formula_weight         2426.79

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'
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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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'

_cell_length_a                   12.11044(17)
_cell_length_b                   20.7626(4)
_cell_length_c                   21.0868(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5302.14(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8760
_cell_measurement_theta_min      2.1730
_cell_measurement_theta_max      28.6680

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             2418
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    1.252
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_T_min  0.82651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_reflns_number            25373
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         30.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14236
_reflns_number_gt                11461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.851
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14236
_refine_ls_number_parameters     594
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.93802(4) 0.49163(3) 0.21388(3) 0.02704(13) Uani 1 1 d . . . . .
H H 0.888327 0.423743 0.258137 0.041 Uiso 1 1 d R U . . .
Ru2 Ru 0.77403(5) 0.38908(3) 0.22242(3) 0.02741(13) Uani 1 1 d D . . . .
HA H 0.695300 0.456748 0.239251 0.041 Uiso 1 1 d DR U . . .
Ru3 Ru 0.72299(5) 0.51986(3) 0.18542(3) 0.03564(16) Uani 1 1 d D . . . .
Fe1 Fe 1.07402(9) 0.36036(6) 0.43865(5) 0.0314(2) Uani 1 1 d . . . . .
S1 S 0.83451(16) 0.44491(10) 0.13103(10) 0.0344(4) Uani 1 1 d . . . . .
P1 P 1.10982(15) 0.43894(9) 0.20807(10) 0.0285(4) Uani 1 1 d . . . . .
P2 P 0.73173(15) 0.35033(9) 0.32458(9) 0.0269(4) Uani 1 1 d . . . . .
O1 O 0.9463(5) 0.5684(3) 0.3366(3) 0.0487(15) Uani 1 1 d . . . . .
O2 O 1.0298(5) 0.6044(3) 0.1412(3) 0.0547(17) Uani 1 1 d . . . . .
O3 O 0.8925(5) 0.2645(3) 0.1907(3) 0.0529(16) Uani 1 1 d . . . . .
O4 O 0.5617(6) 0.3374(4) 0.1662(3) 0.070(2) Uani 1 1 d . . . . .
O5 O 0.7758(6) 0.6331(3) 0.0993(4) 0.065(2) Uani 1 1 d . . . . .
O6 O 0.4947(5) 0.5098(4) 0.1249(5) 0.090(3) Uani 1 1 d . . . . .
O7 O 0.6820(5) 0.6045(3) 0.3014(4) 0.0595(18) Uani 1 1 d . . . . .
C1 C 0.9484(6) 0.5370(4) 0.2918(4) 0.0351(18) Uani 1 1 d . . . . .
C2 C 0.9955(6) 0.5617(4) 0.1685(4) 0.0365(18) Uani 1 1 d . . . . .
C3 C 0.8524(7) 0.3126(4) 0.2038(4) 0.0387(19) Uani 1 1 d . . . . .
C4 C 0.6416(7) 0.3557(5) 0.1867(4) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.7593(7) 0.5905(4) 0.1311(5) 0.044(2) Uani 1 1 d . . . . .
C6 C 0.5795(7) 0.5110(5) 0.1479(5) 0.053(2) Uani 1 1 d . . . . .
C7 C 0.6963(7) 0.5723(4) 0.2572(5) 0.043(2) Uani 1 1 d . . . . .
C8 C 1.2279(6) 0.4782(4) 0.2470(4) 0.0336(16) Uani 1 1 d . . . . .
C9 C 1.2185(7) 0.5403(4) 0.2696(5) 0.047(2) Uani 1 1 d . . . . .
H9 H 1.151498 0.563222 0.263371 0.056 Uiso 1 1 calc R U . . .
C10 C 1.3055(8) 0.5699(6) 0.3015(5) 0.061(3) Uani 1 1 d . . . . .
H10 H 1.297898 0.613082 0.315561 0.074 Uiso 1 1 calc R U . . .
C11 C 1.4019(8) 0.5374(6) 0.3127(6) 0.064(3) Uani 1 1 d . . . . .
H11 H 1.459803 0.556441 0.336549 0.076 Uiso 1 1 calc R U . . .
C12 C 1.4122(7) 0.4766(6) 0.2884(6) 0.068(3) Uani 1 1 d . . . . .
H12 H 1.479746 0.454153 0.294200 0.082 Uiso 1 1 calc R U . . .
C13 C 1.3264(7) 0.4464(5) 0.2553(5) 0.054(3) Uani 1 1 d . . . . .
H13 H 1.336261 0.404287 0.238613 0.064 Uiso 1 1 calc R U . . .
C14 C 1.1527(6) 0.4366(4) 0.1247(4) 0.0364(18) Uani 1 1 d . . . . .
C15 C 1.2357(8) 0.4724(5) 0.1012(5) 0.061(3) Uani 1 1 d . . . . .
H15 H 1.279530 0.496980 0.129683 0.074 Uiso 1 1 calc R U . . .
C16 C 1.2601(11) 0.4747(6) 0.0361(6) 0.085(4) Uani 1 1 d . . . . .
H16 H 1.317621 0.501367 0.020295 0.102 Uiso 1 1 calc R U . . .
C17 C 1.1986(11) 0.4376(6) -0.0035(5) 0.076(4) Uani 1 1 d . . . . .
H17 H 1.215407 0.437829 -0.047511 0.091 Uiso 1 1 calc R U . . .
C18 C 1.1148(9) 0.4006(7) 0.0171(5) 0.068(3) Uani 1 1 d . . . . .
H18 H 1.073866 0.374712 -0.011654 0.081 Uiso 1 1 calc R U . . .
C19 C 1.0897(7) 0.4011(6) 0.0812(5) 0.058(3) Uani 1 1 d . . . . .
H19 H 1.028340 0.376886 0.096018 0.070 Uiso 1 1 calc R U . . .
C20 C 1.1235(5) 0.3538(4) 0.2325(4) 0.0302(16) Uani 1 1 d . . . . .
C21 C 1.1718(7) 0.3098(4) 0.1910(4) 0.041(2) Uani 1 1 d . . . . .
H21 H 1.204444 0.325557 0.153106 0.049 Uiso 1 1 calc R U . . .
C22 C 1.1742(7) 0.2436(4) 0.2026(4) 0.042(2) Uani 1 1 d . . . . .
H22 H 1.205119 0.214677 0.172575 0.051 Uiso 1 1 calc R U . . .
C23 C 1.1308(6) 0.2216(4) 0.2587(4) 0.0372(18) Uani 1 1 d . . . . .
H23 H 1.129985 0.176624 0.267179 0.045 Uiso 1 1 calc R U . . .
C24 C 1.0884(6) 0.2638(4) 0.3029(4) 0.0353(18) Uani 1 1 d . . . . .
H24 H 1.060918 0.247116 0.341721 0.042 Uiso 1 1 calc R U . . .
C25 C 1.0843(5) 0.3305(3) 0.2925(3) 0.0259(15) Uani 1 1 d . . . . .
C26 C 1.0418(5) 0.3724(3) 0.3437(3) 0.0263(15) Uani 1 1 d . . . . .
C27 C 1.0940(6) 0.4284(4) 0.3697(4) 0.0321(16) Uani 1 1 d . . . . .
H27 H 1.161897 0.446336 0.355663 0.039 Uiso 1 1 calc R U . . .
C28 C 1.0276(6) 0.4530(4) 0.4200(4) 0.0359(18) Uani 1 1 d . . . . .
H28 H 1.043644 0.489784 0.445250 0.043 Uiso 1 1 calc R U . . .
C29 C 0.9327(6) 0.4125(3) 0.4258(3) 0.0297(15) Uani 1 1 d . . . . .
H29 H 0.874865 0.417572 0.455863 0.036 Uiso 1 1 calc R U . . .
C30 C 0.9396(5) 0.3635(3) 0.3791(3) 0.0254(14) Uani 1 1 d . . . . .
C31 C 1.2030(7) 0.2966(4) 0.4485(4) 0.044(2) Uani 1 1 d . . . . .
H31 H 1.248180 0.280395 0.415264 0.053 Uiso 1 1 calc R U . . .
C32 C 1.2226(7) 0.3529(5) 0.4836(4) 0.051(2) Uani 1 1 d . . . . .
H32 H 1.283879 0.380877 0.478016 0.061 Uiso 1 1 calc R U . . .
C33 C 1.1343(7) 0.3618(5) 0.5300(4) 0.050(2) Uani 1 1 d . . . . .
H33 H 1.126766 0.396198 0.559362 0.060 Uiso 1 1 calc R U . . .
C34 C 1.0627(8) 0.3089(4) 0.5222(4) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.997841 0.301118 0.546281 0.055 Uiso 1 1 calc R U . . .
C35 C 1.1041(7) 0.2679(4) 0.4711(4) 0.042(2) Uani 1 1 d . . . . .
H35 H 1.071033 0.229321 0.455946 0.051 Uiso 1 1 calc R U . . .
C36 C 0.8519(6) 0.3132(3) 0.3669(4) 0.0292(16) Uani 1 1 d . . . . .
H36 H 0.884557 0.279872 0.338205 0.035 Uiso 1 1 calc R U . . .
C37 C 0.8174(6) 0.2792(4) 0.4289(4) 0.040(2) Uani 1 1 d . . . . .
H37A H 0.793603 0.311397 0.459949 0.060 Uiso 1 1 calc R U . . .
H37B H 0.880388 0.255048 0.445907 0.060 Uiso 1 1 calc R U . . .
H37C H 0.756442 0.249431 0.420179 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6382(13) 0.2818(7) 0.3178(9) 0.052(4) Uani 0.49(3) 1 d G . P A 1
C39 C 0.6806(13) 0.2197(8) 0.3165(9) 0.052(4) Uani 0.49(3) 1 d G . P A 1
H39 H 0.758014 0.212938 0.319924 0.063 Uiso 0.49(3) 1 calc R U P A 1
C40 C 0.6099(17) 0.1673(7) 0.3103(7) 0.052(4) Uani 0.49(3) 1 d G . P A 1
H40 H 0.638982 0.124807 0.309394 0.063 Uiso 0.49(3) 1 calc R U P A 1
C41 C 0.4967(16) 0.1771(8) 0.3053(7) 0.052(4) Uani 0.49(3) 1 d G . P A 1
H41 H 0.448412 0.141346 0.301010 0.063 Uiso 0.49(3) 1 calc R U P A 1
C42 C 0.4542(12) 0.2393(10) 0.3066(7) 0.052(4) Uani 0.49(3) 1 d G . P A 1
H42 H 0.376871 0.246016 0.303154 0.063 Uiso 0.49(3) 1 calc R U P A 1
C43 C 0.5249(14) 0.2917(7) 0.3128(9) 0.052(4) Uani 0.49(3) 1 d G . P A 1
H43 H 0.495902 0.334148 0.313683 0.063 Uiso 0.49(3) 1 calc R U P A 1
C38B C 0.6219(9) 0.2895(6) 0.3197(9) 0.044(3) Uani 0.51(3) 1 d G . P A 2
C39B C 0.6420(9) 0.2246(6) 0.3088(8) 0.044(3) Uani 0.51(3) 1 d G . P A 2
H39B H 0.715751 0.208925 0.307759 0.053 Uiso 0.51(3) 1 calc R U P A 2
C40B C 0.5543(13) 0.1824(5) 0.2993(7) 0.044(3) Uani 0.51(3) 1 d G . P A 2
H40B H 0.568108 0.138050 0.291813 0.053 Uiso 0.51(3) 1 calc R U P A 2
C41B C 0.4465(11) 0.2053(7) 0.3008(6) 0.044(3) Uani 0.51(3) 1 d G . P A 2
H41B H 0.386555 0.176538 0.294288 0.053 Uiso 0.51(3) 1 calc R U P A 2
C42B C 0.4264(8) 0.2703(8) 0.3117(7) 0.044(3) Uani 0.51(3) 1 d G . P A 2
H42B H 0.352642 0.285902 0.312709 0.053 Uiso 0.51(3) 1 calc R U P A 2
C43B C 0.5141(11) 0.3124(5) 0.3212(8) 0.044(3) Uani 0.51(3) 1 d G . P A 2
H43B H 0.500284 0.356779 0.328655 0.053 Uiso 0.51(3) 1 calc R U P A 2
C44 C 0.6729(6) 0.4055(4) 0.3831(4) 0.0338(17) Uani 1 1 d . . . . .
C45 C 0.6071(7) 0.3817(5) 0.4328(4) 0.053(2) Uani 1 1 d . . . . .
H45 H 0.589063 0.337233 0.435296 0.063 Uiso 1 1 calc R U . . .
C46 C 0.5698(10) 0.4243(7) 0.4774(5) 0.079(4) Uani 1 1 d . . . . .
H46 H 0.523822 0.408950 0.510613 0.095 Uiso 1 1 calc R U . . .
C47 C 0.5969(13) 0.4890(8) 0.4757(6) 0.108(7) Uani 1 1 d . . . . .
H47 H 0.570333 0.517549 0.507487 0.130 Uiso 1 1 calc R U . . .
C48 C 0.6624(9) 0.5112(6) 0.4277(5) 0.070(4) Uani 1 1 d . . . . .
H48 H 0.681527 0.555587 0.426295 0.084 Uiso 1 1 calc R U . . .
C49 C 0.7018(7) 0.4696(4) 0.3803(4) 0.043(2) Uani 1 1 d . . . . .
H49 H 0.747378 0.485304 0.347088 0.051 Uiso 1 1 calc R U . . .
C1S C 1.111(5) 0.162(3) 0.014(3) 0.091(16) Uani 0.25 1 d . U P B 1
H1S1 H 1.140720 0.129703 0.043094 0.136 Uiso 0.25 1 calc R U P B 1
H1S2 H 1.115199 0.145937 -0.029634 0.136 Uiso 0.25 1 calc R U P B 1
H1S3 H 1.153057 0.201985 0.017710 0.136 Uiso 0.25 1 calc R U P B 1
C2S C 1.011(6) 0.173(4) 0.028(4) 0.14(3) Uani 0.25 1 d . U P B 1
H2SA H 1.011161 0.185671 0.073124 0.172 Uiso 0.25 1 calc R U P B 1
H2SB H 0.973760 0.130300 0.026351 0.172 Uiso 0.25 1 calc R U P B 1
C3S C 0.926(5) 0.222(3) -0.006(3) 0.094(17) Uani 0.25 1 d . U P B 1
H3SA H 0.974966 0.255909 -0.023393 0.113 Uiso 0.25 1 calc R U P B 1
H3SB H 0.900085 0.197532 -0.043665 0.113 Uiso 0.25 1 calc R U P B 1
C4S C 0.846(3) 0.251(2) 0.010(2) 0.059(11) Uani 0.25 1 d . U P B 1
H4SA H 0.874003 0.284680 0.038959 0.071 Uiso 0.25 1 calc R U P B 1
H4SB H 0.803740 0.220692 0.036361 0.071 Uiso 0.25 1 calc R U P B 1
C5S C 0.776(3) 0.2787(16) -0.0224(15) 0.040(7) Uani 0.25 1 d . U P B 1
H5SA H 0.742986 0.245448 -0.050241 0.048 Uiso 0.25 1 calc R U P B 1
H5SB H 0.816457 0.308656 -0.050602 0.048 Uiso 0.25 1 calc R U P B 1
C6S C 0.696(4) 0.311(3) 0.001(3) 0.081(15) Uani 0.25 1 d . U P B 1
H6S1 H 0.650857 0.328108 -0.034120 0.122 Uiso 0.25 1 calc R U P B 1
H6S2 H 0.650112 0.282201 0.026841 0.122 Uiso 0.25 1 calc R U P B 1
H6S3 H 0.724267 0.345997 0.026477 0.122 Uiso 0.25 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.875(8) . yes
Ru1 C1 1.899(9) . yes
Ru1 P1 2.3539(19) . yes
Ru1 S1 2.359(2) . yes
Ru1 Ru3 2.7359(8) . yes
Ru1 Ru2 2.9173(8) . yes
Ru1 H 1.7945 . yes
Ru2 C3 1.891(9) . yes
Ru2 C4 1.903(9) . yes
Ru2 P2 2.3558(19) . yes
Ru2 S1 2.365(2) . yes
Ru2 Ru3 2.8921(8) . yes
Ru2 H 1.7324 . yes
Ru2 HA 1.7347 . yes
Ru3 C7 1.893(11) . yes
Ru3 C5 1.912(8) . yes
Ru3 C6 1.918(9) . yes
Ru3 S1 2.358(2) . yes
Ru3 HA 1.7658 . yes
Fe1 C32 2.040(8) . ?
Fe1 C27 2.042(8) . ?
Fe1 C28 2.042(8) . ?
Fe1 C29 2.043(7) . ?
Fe1 C26 2.056(7) . ?
Fe1 C30 2.057(7) . ?
Fe1 C31 2.059(8) . ?
Fe1 C33 2.060(8) . ?
Fe1 C34 2.064(8) . ?
Fe1 C35 2.071(8) . ?
P1 C14 1.833(9) . ?
P1 C8 1.840(8) . ?
P1 C20 1.850(8) . ?
P2 C38 1.824(8) . ?
P2 C44 1.828(8) . ?
P2 C38B 1.837(7) . ?
P2 C36 1.874(8) . ?
O1 C1 1.147(10) . ?
O2 C2 1.136(9) . ?
O3 C3 1.144(10) . ?
O4 C4 1.126(10) . ?
O5 C5 1.128(10) . ?
O6 C6 1.136(10) . ?
O7 C7 1.161(11) . ?
C8 C13 1.375(11) . ?
C8 C9 1.378(12) . ?
C9 C10 1.393(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.345(12) . ?
C14 C19 1.403(13) . ?
C15 C16 1.405(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.344(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.394(11) . ?
C20 C25 1.434(10) . ?
C21 C22 1.396(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.479(10) . ?
C26 C27 1.433(10) . ?
C26 C30 1.457(9) . ?
C27 C28 1.426(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.429(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.419(10) . ?
C29 H29 0.9500 . ?
C30 C36 1.512(10) . ?
C31 C32 1.404(13) . ?
C31 C35 1.421(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.461(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.461(12) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.543(10) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
C44 C49 1.377(12) . ?
C44 C45 1.406(12) . ?
C45 C46 1.368(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.38(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.367(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.405(13) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C1S C2S 1.27(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C1S H6S1 0.68(8) 3 ?
C2S C3S 1.62(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.19(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.23(5) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.27(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?

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 91.8(4) . . ?
C2 Ru1 P1 90.3(2) . . ?
C1 Ru1 P1 102.5(2) . . ?
C2 Ru1 S1 98.0(3) . . ?
C1 Ru1 S1 151.7(2) . . ?
P1 Ru1 S1 103.89(7) . . ?
C2 Ru1 Ru3 94.3(2) . . ?
C1 Ru1 Ru3 98.4(2) . . ?
P1 Ru1 Ru3 158.35(6) . . ?
S1 Ru1 Ru3 54.54(5) . . ?
C2 Ru1 Ru2 148.3(3) . . ?
C1 Ru1 Ru2 110.7(2) . . ?
P1 Ru1 Ru2 105.41(5) . . ?
S1 Ru1 Ru2 51.96(5) . . ?
Ru3 Ru1 Ru2 61.44(2) . . ?
C2 Ru1 H 177.8 . . ?
C1 Ru1 H 87.8 . . ?
P1 Ru1 H 87.6 . . ?
S1 Ru1 H 83.3 . . ?
Ru3 Ru1 H 87.9 . . ?
Ru2 Ru1 H 33.5 . . ?
C3 Ru2 C4 92.0(4) . . ?
C3 Ru2 P2 90.7(3) . . ?
C4 Ru2 P2 93.1(3) . . ?
C3 Ru2 S1 95.0(3) . . ?
C4 Ru2 S1 96.7(3) . . ?
P2 Ru2 S1 168.45(7) . . ?
C3 Ru2 Ru3 147.1(2) . . ?
C4 Ru2 Ru3 93.2(3) . . ?
P2 Ru2 Ru3 121.39(5) . . ?
S1 Ru2 Ru3 52.13(5) . . ?
C3 Ru2 Ru1 105.0(2) . . ?
C4 Ru2 Ru1 144.6(3) . . ?
P2 Ru2 Ru1 116.98(5) . . ?
S1 Ru2 Ru1 51.77(5) . . ?
Ru3 Ru2 Ru1 56.188(19) . . ?
C3 Ru2 H 92.2 . . ?
C4 Ru2 H 175.6 . . ?
P2 Ru2 H 85.3 . . ?
S1 Ru2 H 84.4 . . ?
Ru3 Ru2 H 84.1 . . ?
Ru1 Ru2 H 34.9 . . ?
C3 Ru2 HA 176.8 . . ?
C4 Ru2 HA 85.0 . . ?
P2 Ru2 HA 88.3 . . ?
S1 Ru2 HA 86.6 . . ?
Ru3 Ru2 HA 34.6 . . ?
Ru1 Ru2 HA 78.2 . . ?
H Ru2 HA 90.8 . . ?
C7 Ru3 C5 94.4(4) . . ?
C7 Ru3 C6 103.3(4) . . ?
C5 Ru3 C6 92.0(4) . . ?
C7 Ru3 S1 150.0(3) . . ?
C5 Ru3 S1 94.8(3) . . ?
C6 Ru3 S1 104.8(3) . . ?
C7 Ru3 Ru1 96.3(2) . . ?
C5 Ru3 Ru1 94.4(2) . . ?
C6 Ru3 Ru1 158.8(3) . . ?
S1 Ru3 Ru1 54.56(5) . . ?
C7 Ru3 Ru2 111.2(3) . . ?
C5 Ru3 Ru2 146.4(3) . . ?
C6 Ru3 Ru2 102.4(3) . . ?
S1 Ru3 Ru2 52.36(5) . . ?
Ru1 Ru3 Ru2 62.37(2) . . ?
C7 Ru3 HA 83.1 . . ?
C5 Ru3 HA 176.3 . . ?
C6 Ru3 HA 91.3 . . ?
S1 Ru3 HA 86.1 . . ?
Ru1 Ru3 HA 83.2 . . ?
Ru2 Ru3 HA 33.9 . . ?
C32 Fe1 C27 106.2(4) . . ?
C32 Fe1 C28 113.8(4) . . ?
C27 Fe1 C28 40.9(3) . . ?
C32 Fe1 C29 147.2(4) . . ?
C27 Fe1 C29 68.8(3) . . ?
C28 Fe1 C29 41.0(3) . . ?
C32 Fe1 C26 129.0(3) . . ?
C27 Fe1 C26 40.9(3) . . ?
C28 Fe1 C26 69.3(3) . . ?
C29 Fe1 C26 69.4(3) . . ?
C32 Fe1 C30 169.8(3) . . ?
C27 Fe1 C30 68.7(3) . . ?
C28 Fe1 C30 68.6(3) . . ?
C29 Fe1 C30 40.5(3) . . ?
C26 Fe1 C30 41.5(3) . . ?
C32 Fe1 C31 40.1(4) . . ?
C27 Fe1 C31 115.3(3) . . ?
C28 Fe1 C31 146.5(4) . . ?
C29 Fe1 C31 171.9(3) . . ?
C26 Fe1 C31 108.7(3) . . ?
C30 Fe1 C31 133.0(3) . . ?
C32 Fe1 C33 41.7(4) . . ?
C27 Fe1 C33 127.8(4) . . ?
C28 Fe1 C33 105.3(4) . . ?
C29 Fe1 C33 114.4(3) . . ?
C26 Fe1 C33 167.5(4) . . ?
C30 Fe1 C33 148.3(3) . . ?
C31 Fe1 C33 69.3(4) . . ?
C32 Fe1 C34 67.8(4) . . ?
C27 Fe1 C34 166.8(4) . . ?
C28 Fe1 C34 129.3(4) . . ?
C29 Fe1 C34 109.4(3) . . ?
C26 Fe1 C34 151.8(4) . . ?
C30 Fe1 C34 119.0(3) . . ?
C31 Fe1 C34 68.4(4) . . ?
C33 Fe1 C34 40.0(4) . . ?
C32 Fe1 C35 67.7(4) . . ?
C27 Fe1 C35 148.9(3) . . ?
C28 Fe1 C35 170.2(3) . . ?
C29 Fe1 C35 133.0(3) . . ?
C26 Fe1 C35 117.9(3) . . ?
C30 Fe1 C35 111.7(3) . . ?
C31 Fe1 C35 40.2(3) . . ?
C33 Fe1 C35 69.0(4) . . ?
C34 Fe1 C35 41.4(3) . . ?
Ru3 S1 Ru1 70.90(6) . . ?
Ru3 S1 Ru2 75.51(6) . . ?
Ru1 S1 Ru2 76.27(7) . . ?
C14 P1 C8 102.7(4) . . ?
C14 P1 C20 102.5(4) . . ?
C8 P1 C20 103.3(3) . . ?
C14 P1 Ru1 108.2(3) . . ?
C8 P1 Ru1 117.2(3) . . ?
C20 P1 Ru1 120.6(2) . . ?
C38 P2 C44 107.4(7) . . ?
C44 P2 C38B 100.7(6) . . ?
C38 P2 C36 101.5(7) . . ?
C44 P2 C36 103.9(3) . . ?
C38B P2 C36 107.8(6) . . ?
C38 P2 Ru2 109.2(6) . . ?
C44 P2 Ru2 119.2(3) . . ?
C38B P2 Ru2 109.9(6) . . ?
C36 P2 Ru2 114.0(2) . . ?
O1 C1 Ru1 173.0(7) . . ?
O2 C2 Ru1 179.6(8) . . ?
O3 C3 Ru2 174.8(8) . . ?
O4 C4 Ru2 178.0(10) . . ?
O5 C5 Ru3 176.8(8) . . ?
O6 C6 Ru3 175.7(9) . . ?
O7 C7 Ru3 178.8(8) . . ?
C13 C8 C9 118.5(8) . . ?
C13 C8 P1 121.2(7) . . ?
C9 C8 P1 120.3(6) . . ?
C8 C9 C10 121.1(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.8(11) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 117.9(10) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 122.2(9) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 119.4(10) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C19 117.1(9) . . ?
C15 C14 P1 123.4(8) . . ?
C19 C14 P1 119.1(6) . . ?
C14 C15 C16 122.4(11) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 117.8(11) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C18 C17 C16 122.6(11) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 118.5(12) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C14 121.5(10) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C21 C20 C25 118.2(7) . . ?
C21 C20 P1 119.2(6) . . ?
C25 C20 P1 122.6(6) . . ?
C22 C21 C20 122.9(8) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C23 C22 C21 118.1(8) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 122.4(8) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C20 117.2(7) . . ?
C24 C25 C26 118.7(6) . . ?
C20 C25 C26 124.1(7) . . ?
C27 C26 C30 106.3(6) . . ?
C27 C26 C25 127.1(6) . . ?
C30 C26 C25 126.6(6) . . ?
C27 C26 Fe1 69.0(4) . . ?
C30 C26 Fe1 69.3(4) . . ?
C25 C26 Fe1 125.0(5) . . ?
C28 C27 C26 109.1(7) . . ?
C28 C27 Fe1 69.6(4) . . ?
C26 C27 Fe1 70.0(4) . . ?
C28 C27 H27 125.5 . . ?
C26 C27 H27 125.5 . . ?
Fe1 C27 H27 126.5 . . ?
C27 C28 C29 107.8(7) . . ?
C27 C28 Fe1 69.6(4) . . ?
C29 C28 Fe1 69.6(4) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
Fe1 C28 H28 126.4 . . ?
C30 C29 C28 108.4(7) . . ?
C30 C29 Fe1 70.3(4) . . ?
C28 C29 Fe1 69.5(4) . . ?
C30 C29 H29 125.8 . . ?
C28 C29 H29 125.8 . . ?
Fe1 C29 H29 126.0 . . ?
C29 C30 C26 108.4(6) . . ?
C29 C30 C36 124.9(6) . . ?
C26 C30 C36 126.6(6) . . ?
C29 C30 Fe1 69.2(4) . . ?
C26 C30 Fe1 69.2(4) . . ?
C36 C30 Fe1 129.6(5) . . ?
C32 C31 C35 108.3(8) . . ?
C32 C31 Fe1 69.2(5) . . ?
C35 C31 Fe1 70.4(5) . . ?
C32 C31 H31 125.8 . . ?
C35 C31 H31 125.8 . . ?
Fe1 C31 H31 126.2 . . ?
C31 C32 C33 109.6(9) . . ?
C31 C32 Fe1 70.7(5) . . ?
C33 C32 Fe1 69.9(5) . . ?
C31 C32 H32 125.2 . . ?
C33 C32 H32 125.2 . . ?
Fe1 C32 H32 125.8 . . ?
C34 C33 C32 105.8(9) . . ?
C34 C33 Fe1 70.2(5) . . ?
C32 C33 Fe1 68.4(5) . . ?
C34 C33 H33 127.1 . . ?
C32 C33 H33 127.1 . . ?
Fe1 C33 H33 125.9 . . ?
C33 C34 C35 109.3(8) . . ?
C33 C34 Fe1 69.8(5) . . ?
C35 C34 Fe1 69.6(5) . . ?
C33 C34 H34 125.4 . . ?
C35 C34 H34 125.4 . . ?
Fe1 C34 H34 126.8 . . ?
C31 C35 C34 107.0(8) . . ?
C31 C35 Fe1 69.4(5) . . ?
C34 C35 Fe1 69.1(5) . . ?
C31 C35 H35 126.5 . . ?
C34 C35 H35 126.5 . . ?
Fe1 C35 H35 126.6 . . ?
C30 C36 C37 111.2(6) . . ?
C30 C36 P2 110.0(5) . . ?
C37 C36 P2 112.4(5) . . ?
C30 C36 H36 107.7 . . ?
C37 C36 H36 107.7 . . ?
P2 C36 H36 107.7 . . ?
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 120.0 . . ?
C39 C38 P2 119.7(10) . . ?
C43 C38 P2 120.3(10) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B P2 123.3(8) . . ?
C43B C38B P2 116.4(9) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
C49 C44 C45 121.0(8) . . ?
C49 C44 P2 118.6(7) . . ?
C45 C44 P2 120.2(7) . . ?
C46 C45 C44 118.2(11) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 122.2(12) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 118.9(11) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C49 121.1(12) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C44 C49 C48 118.6(10) . . ?
C44 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.4 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S C1S H6S1 119(10) . 3 ?
H1S1 C1S H6S1 63.0 . 3 ?
H1S2 C1S H6S1 130.4 . 3 ?
H1S3 C1S H6S1 46.8 . 3 ?
C1S C2S C3S 128(7) . . ?
C1S C2S H2SA 105.3 . . ?
C3S C2S H2SA 105.3 . . ?
C1S C2S H2SB 105.3 . . ?
C3S C2S H2SB 105.3 . . ?
H2SA C2S H2SB 106.0 . . ?
C4S C3S C2S 135(6) . . ?
C4S C3S H3SA 103.3 . . ?
C2S C3S H3SA 103.3 . . ?
C4S C3S H3SB 103.3 . . ?
C2S C3S H3SB 103.3 . . ?
H3SA C3S H3SB 105.2 . . ?
C3S C4S C5S 130(5) . . ?
C3S C4S H4SA 104.7 . . ?
C5S C4S H4SA 104.7 . . ?
C3S C4S H4SB 104.7 . . ?
C5S C4S H4SB 104.7 . . ?
H4SA C4S H4SB 105.7 . . ?
C4S C5S C6S 124(4) . . ?
C4S C5S H5SA 106.3 . . ?
C6S C5S H5SA 106.3 . . ?
C4S C5S H5SB 106.3 . . ?
C6S C5S H5SB 106.3 . . ?
H5SA C5S H5SB 106.4 . . ?
C4S C5S H1S3 139(4) . 3_455 ?
C6S C5S H1S3 26(3) . 3_455 ?
H5SA C5S H1S3 80.2 . 3_455 ?
H5SB C5S H1S3 110.7 . 3_455 ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C5S C6S H1S3 99(8) . 3_455 ?
H6S1 C6S H1S3 46.8 . 3_455 ?
H6S2 C6S H1S3 70.7 . 3_455 ?
H6S3 C6S H1S3 148.6 . 3_455 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 C8 C13 -72.5(8) . . . . ?
C20 P1 C8 C13 33.9(8) . . . . ?
Ru1 P1 C8 C13 169.1(6) . . . . ?
C14 P1 C8 C9 108.6(7) . . . . ?
C20 P1 C8 C9 -145.0(7) . . . . ?
Ru1 P1 C8 C9 -9.8(7) . . . . ?
C13 C8 C9 C10 -1.5(13) . . . . ?
P1 C8 C9 C10 177.4(7) . . . . ?
C8 C9 C10 C11 -1.8(15) . . . . ?
C9 C10 C11 C12 3.8(17) . . . . ?
C10 C11 C12 C13 -2.7(18) . . . . ?
C9 C8 C13 C12 2.6(14) . . . . ?
P1 C8 C13 C12 -176.3(8) . . . . ?
C11 C12 C13 C8 -0.6(18) . . . . ?
C8 P1 C14 C15 -16.1(9) . . . . ?
C20 P1 C14 C15 -123.1(8) . . . . ?
Ru1 P1 C14 C15 108.5(8) . . . . ?
C8 P1 C14 C19 170.7(7) . . . . ?
C20 P1 C14 C19 63.8(8) . . . . ?
Ru1 P1 C14 C19 -64.7(8) . . . . ?
C19 C14 C15 C16 -0.2(17) . . . . ?
P1 C14 C15 C16 -173.5(10) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C19 0.8(19) . . . . ?
C17 C18 C19 C14 -3.2(17) . . . . ?
C15 C14 C19 C18 2.8(15) . . . . ?
P1 C14 C19 C18 176.4(8) . . . . ?
C14 P1 C20 C21 7.5(7) . . . . ?
C8 P1 C20 C21 -99.0(7) . . . . ?
Ru1 P1 C20 C21 127.7(6) . . . . ?
C14 P1 C20 C25 -171.3(6) . . . . ?
C8 P1 C20 C25 82.2(6) . . . . ?
Ru1 P1 C20 C25 -51.1(7) . . . . ?
C25 C20 C21 C22 6.2(12) . . . . ?
P1 C20 C21 C22 -172.7(7) . . . . ?
C20 C21 C22 C23 -2.6(14) . . . . ?
C21 C22 C23 C24 -1.5(13) . . . . ?
C22 C23 C24 C25 1.8(12) . . . . ?
C23 C24 C25 C20 1.8(11) . . . . ?
C23 C24 C25 C26 -177.4(7) . . . . ?
C21 C20 C25 C24 -5.6(10) . . . . ?
P1 C20 C25 C24 173.2(5) . . . . ?
C21 C20 C25 C26 173.6(7) . . . . ?
P1 C20 C25 C26 -7.6(9) . . . . ?
C24 C25 C26 C27 128.6(8) . . . . ?
C20 C25 C26 C27 -50.6(10) . . . . ?
C24 C25 C26 C30 -49.2(10) . . . . ?
C20 C25 C26 C30 131.6(7) . . . . ?
C24 C25 C26 Fe1 39.7(9) . . . . ?
C20 C25 C26 Fe1 -139.5(6) . . . . ?
C30 C26 C27 C28 0.8(8) . . . . ?
C25 C26 C27 C28 -177.4(7) . . . . ?
Fe1 C26 C27 C28 -58.8(5) . . . . ?
C30 C26 C27 Fe1 59.6(4) . . . . ?
C25 C26 C27 Fe1 -118.6(7) . . . . ?
C26 C27 C28 C29 -0.2(8) . . . . ?
Fe1 C27 C28 C29 -59.2(5) . . . . ?
C26 C27 C28 Fe1 59.0(5) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
Fe1 C28 C29 C30 -59.7(5) . . . . ?
C27 C28 C29 Fe1 59.2(5) . . . . ?
C28 C29 C30 C26 1.0(8) . . . . ?
Fe1 C29 C30 C26 -58.3(5) . . . . ?
C28 C29 C30 C36 -176.2(6) . . . . ?
Fe1 C29 C30 C36 124.5(7) . . . . ?
C28 C29 C30 Fe1 59.2(5) . . . . ?
C27 C26 C30 C29 -1.1(7) . . . . ?
C25 C26 C30 C29 177.1(6) . . . . ?
Fe1 C26 C30 C29 58.3(5) . . . . ?
C27 C26 C30 C36 176.1(6) . . . . ?
C25 C26 C30 C36 -5.7(11) . . . . ?
Fe1 C26 C30 C36 -124.5(7) . . . . ?
C27 C26 C30 Fe1 -59.4(5) . . . . ?
C25 C26 C30 Fe1 118.8(7) . . . . ?
C35 C31 C32 C33 -0.5(9) . . . . ?
Fe1 C31 C32 C33 59.2(6) . . . . ?
C35 C31 C32 Fe1 -59.7(6) . . . . ?
C31 C32 C33 C34 0.8(9) . . . . ?
Fe1 C32 C33 C34 60.6(6) . . . . ?
C31 C32 C33 Fe1 -59.7(6) . . . . ?
C32 C33 C34 C35 -0.9(9) . . . . ?
Fe1 C33 C34 C35 58.5(5) . . . . ?
C32 C33 C34 Fe1 -59.4(5) . . . . ?
C32 C31 C35 C34 -0.1(9) . . . . ?
Fe1 C31 C35 C34 -59.1(5) . . . . ?
C32 C31 C35 Fe1 59.0(6) . . . . ?
C33 C34 C35 C31 0.6(9) . . . . ?
Fe1 C34 C35 C31 59.3(5) . . . . ?
C33 C34 C35 Fe1 -58.7(6) . . . . ?
C29 C30 C36 C37 -50.7(9) . . . . ?
C26 C30 C36 C37 132.5(7) . . . . ?
Fe1 C30 C36 C37 40.2(9) . . . . ?
C29 C30 C36 P2 74.5(8) . . . . ?
C26 C30 C36 P2 -102.2(7) . . . . ?
Fe1 C30 C36 P2 165.5(4) . . . . ?
C38 P2 C36 C30 -178.4(8) . . . . ?
C44 P2 C36 C30 -67.0(6) . . . . ?
C38B P2 C36 C30 -173.3(7) . . . . ?
Ru2 P2 C36 C30 64.3(5) . . . . ?
C38 P2 C36 C37 -53.9(9) . . . . ?
C44 P2 C36 C37 57.5(6) . . . . ?
C38B P2 C36 C37 -48.8(8) . . . . ?
Ru2 P2 C36 C37 -171.2(5) . . . . ?
C44 P2 C38 C39 -135.5(8) . . . . ?
C36 P2 C38 C39 -26.8(10) . . . . ?
Ru2 P2 C38 C39 93.9(9) . . . . ?
C44 P2 C38 C43 45.6(10) . . . . ?
C36 P2 C38 C43 154.3(8) . . . . ?
Ru2 P2 C38 C43 -85.0(9) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
P2 C38 C39 C40 -178.9(13) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
P2 C38 C43 C42 178.9(14) . . . . ?
C44 P2 C38B C39B -146.7(9) . . . . ?
C36 P2 C38B C39B -38.2(11) . . . . ?
Ru2 P2 C38B C39B 86.6(10) . . . . ?
C44 P2 C38B C43B 39.6(8) . . . . ?
C36 P2 C38B C43B 148.1(7) . . . . ?
Ru2 P2 C38B C43B -87.0(8) . . . . ?
C43B C38B C39B C40B 0.0 . . . . ?
P2 C38B C39B C40B -173.5(13) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C38B 0.0 . . . . ?
C39B C38B C43B C42B 0.0 . . . . ?
P2 C38B C43B C42B 173.9(12) . . . . ?
C38 P2 C44 C49 -155.9(9) . . . . ?
C38B P2 C44 C49 -151.3(8) . . . . ?
C36 P2 C44 C49 97.1(6) . . . . ?
Ru2 P2 C44 C49 -31.1(7) . . . . ?
C38 P2 C44 C45 29.4(9) . . . . ?
C38B P2 C44 C45 34.0(9) . . . . ?
C36 P2 C44 C45 -77.6(7) . . . . ?
Ru2 P2 C44 C45 154.2(6) . . . . ?
C49 C44 C45 C46 1.9(13) . . . . ?
P2 C44 C45 C46 176.5(8) . . . . ?
C44 C45 C46 C47 -1.5(17) . . . . ?
C45 C46 C47 C48 0.5(19) . . . . ?
C46 C47 C48 C49 0.2(17) . . . . ?
C45 C44 C49 C48 -1.2(12) . . . . ?
P2 C44 C49 C48 -175.9(6) . . . . ?
C47 C48 C49 C44 0.1(13) . . . . ?
C1S C2S C3S C4S -154(9) . . . . ?
C2S C3S C4S C5S -166(6) . . . . ?
C3S C4S C5S C6S -177(6) . . . . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.126

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_af372_sq
_database_code_depnum_ccdc_archive 'CCDC 1043618'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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'

_cell_length_a                   10.4751(2)
_cell_length_b                   17.5460(4)
_cell_length_c                   30.9412(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5686.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    6668
_cell_measurement_theta_min      2.6130
_cell_measurement_theta_max      30.0450

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.941
_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
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            16529
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             12194
_reflns_number_gt                10724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_max     0.854
_reflns_Friedel_fraction_full    0.914

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2017 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12194
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.075



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_af_j1
_database_code_depnum_ccdc_archive 'CCDC 1043620'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H46 Fe O7 P2 Ru3 S'
_chemical_formula_sum            'C43 H46 Fe O7 P2 Ru3 S'
_chemical_formula_weight         1127.86

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.06019(16)
_cell_length_b                   18.1823(2)
_cell_length_c                   15.73196(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4307.87(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    43187
_cell_measurement_theta_min      2.5670
_cell_measurement_theta_max      33.6910

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    1.533
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            115230
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         34.743
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17855
_reflns_number_gt                16162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.943
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+0.3873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17855
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.08440(2) 0.24013(2) 0.36813(2) 0.01822(5) Uani 1 1 d . . . . .
Ru2 Ru 0.05566(2) 0.27120(2) 0.18765(2) 0.01832(5) Uani 1 1 d . . . . .
Ru3 Ru -0.03481(2) 0.34685(2) 0.32444(2) 0.02171(5) Uani 1 1 d . . . . .
Fe4 Fe 0.24920(3) 0.00400(2) 0.23428(3) 0.02477(9) Uani 1 1 d . . . . .
H1H H 0.075(2) 0.201(2) 0.262(3) 0.031(10) Uiso 1 1 d . . . . .
H2H H -0.052(3) 0.282(2) 0.234(3) 0.039(11) Uiso 1 1 d . . . . .
S1 S 0.11889(5) 0.34958(4) 0.29327(5) 0.02080(13) Uani 1 1 d . . . . .
P1 P 0.20496(5) 0.16030(4) 0.37780(5) 0.01757(13) Uani 1 1 d . . . . .
P2 P 0.19231(5) 0.24776(4) 0.11548(5) 0.01755(13) Uani 1 1 d . . . . .
O1 O -0.0590(2) 0.12804(16) 0.40900(19) 0.0453(7) Uani 1 1 d . . . . .
O2 O 0.12911(17) 0.30393(15) 0.53993(16) 0.0352(6) Uani 1 1 d . . . . .
O3 O -0.04729(19) 0.14748(15) 0.10330(18) 0.0420(7) Uani 1 1 d . . . . .
O4 O -0.00897(19) 0.38705(15) 0.06288(18) 0.0401(6) Uani 1 1 d . . . . .
O5 O -0.20515(19) 0.2678(2) 0.3772(2) 0.0527(8) Uani 1 1 d . . . . .
O6 O -0.0115(2) 0.42177(15) 0.49561(17) 0.0412(6) Uani 1 1 d . . . . .
O7 O -0.1172(2) 0.47460(15) 0.2237(2) 0.0481(8) Uani 1 1 d . . . . .
C1 C -0.0026(2) 0.16977(18) 0.3969(2) 0.0275(6) Uani 1 1 d . . . . .
C1A C 0.1438(3) 0.0490(3) 0.5990(3) 0.0474(11) Uani 1 1 d . . . . .
H1A H 0.097330 0.049398 0.639904 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1082(2) 0.27854(18) 0.4764(2) 0.0242(6) Uani 1 1 d . . . . .
C3 C -0.0072(2) 0.19411(17) 0.1330(2) 0.0256(6) Uani 1 1 d . . . . .
C4 C 0.0201(2) 0.34426(18) 0.1081(2) 0.0257(6) Uani 1 1 d . . . . .
C5 C 0.4103(2) 0.30783(19) 0.3929(2) 0.0309(7) Uani 1 1 d . . . . .
H5 H 0.417877 0.356825 0.412563 0.037 Uiso 1 1 calc R U . . .
C6 C -0.1418(2) 0.2981(2) 0.3578(2) 0.0317(7) Uani 1 1 d . . . . .
C7 C -0.0849(2) 0.42819(18) 0.2619(2) 0.0311(7) Uani 1 1 d . . . . .
C8 C 0.2084(2) 0.09871(16) 0.47030(19) 0.0210(6) Uani 1 1 d . . . . .
C9 C -0.0217(2) 0.39475(18) 0.4307(2) 0.0282(7) Uani 1 1 d . . . . .
C10 C 0.1415(3) 0.0979(2) 0.5307(2) 0.0364(8) Uani 1 1 d . . . . .
H10 H 0.093257 0.131295 0.525507 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2131(3) -0.0001(2) 0.6075(2) 0.0383(8) Uani 1 1 d . . . . .
H11 H 0.213918 -0.034145 0.653299 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2812(3) 0.0008(2) 0.5491(2) 0.0374(8) Uani 1 1 d . . . . .
H12 H 0.329800 -0.032132 0.555173 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2789(2) 0.0498(2) 0.4812(2) 0.0317(7) Uani 1 1 d . . . . .
H13 H 0.326338 0.050051 0.441456 0.038 Uiso 1 1 calc R U . . .
C14 C 0.31685(19) 0.20070(17) 0.37326(19) 0.0213(5) Uani 1 1 d . . . . .
C15 C 0.3283(2) 0.27329(19) 0.4017(2) 0.0255(6) Uani 1 1 d . . . . .
H15 H 0.280018 0.298865 0.426972 0.031 Uiso 1 1 calc R U . . .
C16 C 0.32439(19) 0.34447(17) 0.1858(2) 0.0244(6) Uani 1 1 d . . . . .
H16A H 0.284168 0.355457 0.233931 0.029 Uiso 1 1 calc R U . . .
H16B H 0.360072 0.300668 0.200989 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4805(2) 0.2714(2) 0.3557(2) 0.0321(7) Uani 1 1 d . . . . .
H17 H 0.535823 0.295746 0.348513 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4706(2) 0.1989(2) 0.3288(2) 0.0300(7) Uani 1 1 d . . . . .
H18 H 0.519451 0.173501 0.304358 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3890(2) 0.16365(18) 0.3378(2) 0.0256(6) Uani 1 1 d . . . . .
H19 H 0.382443 0.114102 0.319752 0.031 Uiso 1 1 calc R U . . .
C20 C 0.19475(19) 0.09680(16) 0.29003(19) 0.0186(5) Uani 1 1 d . . . . .
C21 C 0.21151(19) 0.11178(16) 0.20147(18) 0.0187(5) Uani 1 1 d . . . . .
C22 C 0.1645(2) 0.05800(17) 0.1529(2) 0.0243(6) Uani 1 1 d . . . . .
H22 H 0.165306 0.053740 0.092733 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1163(2) 0.01175(18) 0.2097(2) 0.0271(6) Uani 1 1 d . . . . .
H23 H 0.078222 -0.027593 0.193960 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1353(2) 0.03491(17) 0.2943(2) 0.0242(6) Uani 1 1 d . . . . .
H24 H 0.112607 0.013259 0.344740 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3709(4) -0.0311(3) 0.1958(4) 0.0399(12) Uani 0.546(11) 1 d G . P A 1
H25 H 0.412019 -0.003173 0.163288 0.048 Uiso 0.546(11) 1 calc R U P A 1
C26 C 0.3033(5) -0.0775(3) 0.1628(2) 0.0399(12) Uani 0.546(11) 1 d G . P A 1
H26 H 0.291246 -0.085976 0.104327 0.048 Uiso 0.546(11) 1 calc R U P A 1
C27 C 0.2570(3) -0.1089(3) 0.2325(4) 0.0399(12) Uani 0.546(11) 1 d G . P A 1
H27 H 0.208441 -0.142139 0.228845 0.048 Uiso 0.546(11) 1 calc R U P A 1
C28 C 0.2959(4) -0.0820(3) 0.3086(3) 0.0399(12) Uani 0.546(11) 1 d G . P A 1
H28 H 0.278038 -0.094047 0.364762 0.048 Uiso 0.546(11) 1 calc R U P A 1
C29 C 0.3664(4) -0.0339(3) 0.2859(3) 0.0399(12) Uani 0.546(11) 1 d G . P A 1
H29 H 0.403856 -0.008161 0.324246 0.048 Uiso 0.546(11) 1 calc R U P A 1
C25B C 0.3888(4) -0.0152(3) 0.2256(5) 0.0416(15) Uani 0.454(11) 1 d G . P A 2
H25B H 0.434701 0.020355 0.220926 0.050 Uiso 0.454(11) 1 calc R U P A 2
C26B C 0.3420(5) -0.0480(4) 0.1570(3) 0.0416(15) Uani 0.454(11) 1 d G . P A 2
H26B H 0.351168 -0.038218 0.098352 0.050 Uiso 0.454(11) 1 calc R U P A 2
C27B C 0.2791(5) -0.0980(3) 0.1915(5) 0.0416(15) Uani 0.454(11) 1 d G . P A 2
H27B H 0.238836 -0.127489 0.159937 0.050 Uiso 0.454(11) 1 calc R U P A 2
C28B C 0.2870(5) -0.0961(3) 0.2814(5) 0.0416(15) Uani 0.454(11) 1 d G . P A 2
H28B H 0.252943 -0.124088 0.320573 0.050 Uiso 0.454(11) 1 calc R U P A 2
C29B C 0.3548(5) -0.0449(4) 0.3025(3) 0.0416(15) Uani 0.454(11) 1 d G . P A 2
H29B H 0.373995 -0.032715 0.358267 0.050 Uiso 0.454(11) 1 calc R U P A 2
C30 C 0.26397(18) 0.17671(16) 0.16793(19) 0.0194(5) Uani 1 1 d . . . . .
H30 H 0.287348 0.201621 0.219995 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3471(2) 0.1545(2) 0.1181(2) 0.0275(6) Uani 1 1 d . . . . .
H31A H 0.329959 0.123803 0.069560 0.041 Uiso 1 1 calc R U . . .
H31B H 0.387145 0.126700 0.155233 0.041 Uiso 1 1 calc R U . . .
H31C H 0.377450 0.198732 0.097518 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1791(2) 0.21510(16) 0.00302(18) 0.0211(5) Uani 1 1 d . . . . .
H32 H 0.171322 0.160595 0.007201 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2598(2) 0.22647(19) -0.05628(19) 0.0246(6) Uani 1 1 d . . . . .
H33A H 0.266111 0.279455 -0.069444 0.030 Uiso 1 1 calc R U . . .
H33B H 0.314479 0.210190 -0.026841 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2492(2) 0.1834(2) -0.1388(2) 0.0299(7) Uani 1 1 d . . . . .
H34A H 0.247730 0.130139 -0.125848 0.036 Uiso 1 1 calc R U . . .
H34B H 0.301157 0.192809 -0.175812 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1644(2) 0.2048(2) -0.1861(2) 0.0315(7) Uani 1 1 d . . . . .
H35A H 0.170112 0.255654 -0.207901 0.038 Uiso 1 1 calc R U . . .
H35B H 0.155950 0.171609 -0.235355 0.038 Uiso 1 1 calc R U . . .
C36 C 0.0840(2) 0.19987(19) -0.1280(2) 0.0293(6) Uani 1 1 d . . . . .
H36A H 0.072488 0.147593 -0.114372 0.035 Uiso 1 1 calc R U . . .
H36B H 0.031411 0.219309 -0.158311 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0968(2) 0.24290(18) -0.04512(19) 0.0247(6) Uani 1 1 d . . . . .
H37A H 0.043488 0.237065 -0.008865 0.030 Uiso 1 1 calc R U . . .
H37B H 0.103847 0.295855 -0.058096 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2692(2) 0.32789(16) 0.10606(19) 0.0206(5) Uani 1 1 d . . . . .
H38 H 0.312237 0.315762 0.059741 0.025 Uiso 1 1 calc R U . . .
C39 C 0.2192(2) 0.39692(17) 0.0777(2) 0.0254(6) Uani 1 1 d . . . . .
H39A H 0.175711 0.410817 0.122113 0.030 Uiso 1 1 calc R U . . .
H39B H 0.185846 0.385990 0.024963 0.030 Uiso 1 1 calc R U . . .
C40 C 0.2821(3) 0.46171(19) 0.0616(2) 0.0334(8) Uani 1 1 d . . . . .
H40A H 0.322631 0.449588 0.014102 0.040 Uiso 1 1 calc R U . . .
H40B H 0.247195 0.505638 0.045256 0.040 Uiso 1 1 calc R U . . .
C41 C 0.3362(2) 0.47859(18) 0.1413(3) 0.0342(8) Uani 1 1 d . . . . .
H41A H 0.296157 0.495589 0.187088 0.041 Uiso 1 1 calc R U . . .
H41B H 0.379054 0.518513 0.128934 0.041 Uiso 1 1 calc R U . . .
C42 C 0.3864(2) 0.41018(19) 0.1707(3) 0.0320(7) Uani 1 1 d . . . . .
H42A H 0.418376 0.421563 0.224084 0.038 Uiso 1 1 calc R U . . .
H42B H 0.431048 0.396713 0.127248 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.876(3) . yes
Ru1 C1 1.886(3) . yes
Ru1 P1 2.3295(8) . yes
Ru1 S1 2.3701(8) . yes
Ru1 Ru3 2.7314(3) . yes
Ru1 Ru2 2.9272(3) . yes
Ru1 H1H 1.82(4) . yes
Ru2 C3 1.897(3) . yes
Ru2 C4 1.902(3) . yes
Ru2 S1 2.3871(8) . yes
Ru2 P2 2.3887(7) . yes
Ru2 Ru3 2.8947(3) . yes
Ru2 H1H 1.76(4) . yes
Ru2 H2H 1.79(4) . yes
Ru3 C9 1.895(4) . yes
Ru3 C6 1.913(4) . yes
Ru3 C7 1.930(4) . yes
Ru3 S1 2.3667(7) . yes
Ru3 H2H 1.86(4) . yes
Fe4 C27B 2.023(6) . ?
Fe4 C26 2.031(5) . ?
Fe4 C25 2.034(5) . ?
Fe4 C24 2.037(3) . ?
Fe4 C23 2.043(3) . ?
Fe4 C28B 2.045(6) . ?
Fe4 C22 2.056(3) . ?
Fe4 C27 2.057(5) . ?
Fe4 C29 2.061(6) . ?
Fe4 C20 2.071(3) . ?
Fe4 C28 2.075(5) . ?
Fe4 C26B 2.079(6) . ?
P1 C20 1.807(3) . ?
P1 C8 1.837(3) . ?
P1 C14 1.840(3) . ?
P2 C38 1.867(3) . ?
P2 C30 1.875(3) . ?
P2 C32 1.877(3) . ?
O1 C1 1.155(4) . ?
O2 C2 1.144(4) . ?
O3 C3 1.141(4) . ?
O4 C4 1.141(4) . ?
O5 C6 1.143(4) . ?
O6 C9 1.144(4) . ?
O7 C7 1.144(4) . ?
C1A C11 1.380(6) . ?
C1A C10 1.397(5) . ?
C1A H1A 0.9500 . ?
C5 C17 1.378(5) . ?
C5 C15 1.393(5) . ?
C5 H5 0.9500 . ?
C8 C10 1.385(5) . ?
C8 C13 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.394(4) . ?
C14 C15 1.404(4) . ?
C15 H15 0.9500 . ?
C16 C42 1.535(4) . ?
C16 C38 1.535(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C24 1.440(4) . ?
C20 C21 1.442(4) . ?
C21 C22 1.428(4) . ?
C21 C30 1.515(4) . ?
C22 C23 1.426(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.424(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.4200 . ?
C25 C29 1.4200 . ?
C25 H25 0.9500 . ?
C26 C27 1.4200 . ?
C26 H26 0.9500 . ?
C27 C28 1.4200 . ?
C27 H27 0.9500 . ?
C28 C29 1.4200 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C25B C26B 1.4200 . ?
C25B C29B 1.4200 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.4200 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.4200 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.4200 . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30 C31 1.532(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.538(4) . ?
C32 C33 1.546(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.524(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.529(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.533(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.530(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.533(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.526(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.527(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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 99.64(14) . . ?
C2 Ru1 P1 91.35(10) . . ?
C1 Ru1 P1 95.90(11) . . ?
C2 Ru1 S1 95.56(10) . . ?
C1 Ru1 S1 147.25(11) . . ?
P1 Ru1 S1 112.63(3) . . ?
C2 Ru1 Ru3 95.16(10) . . ?
C1 Ru1 Ru3 94.93(11) . . ?
P1 Ru1 Ru3 166.26(2) . . ?
S1 Ru1 Ru3 54.727(19) . . ?
C2 Ru1 Ru2 146.87(10) . . ?
C1 Ru1 Ru2 105.13(10) . . ?
P1 Ru1 Ru2 107.39(2) . . ?
S1 Ru1 Ru2 52.29(2) . . ?
Ru3 Ru1 Ru2 61.420(8) . . ?
C2 Ru1 H1H 173.4(11) . . ?
C1 Ru1 H1H 84.2(12) . . ?
P1 Ru1 H1H 83.0(11) . . ?
S1 Ru1 H1H 83.7(12) . . ?
Ru3 Ru1 H1H 89.8(12) . . ?
Ru2 Ru1 H1H 34.4(12) . . ?
C3 Ru2 C4 94.43(13) . . ?
C3 Ru2 S1 162.81(10) . . ?
C4 Ru2 S1 98.84(10) . . ?
C3 Ru2 P2 94.75(10) . . ?
C4 Ru2 P2 93.14(9) . . ?
S1 Ru2 P2 95.38(3) . . ?
C3 Ru2 Ru3 116.92(10) . . ?
C4 Ru2 Ru3 91.42(10) . . ?
S1 Ru2 Ru3 52.168(18) . . ?
P2 Ru2 Ru3 147.53(2) . . ?
C3 Ru2 Ru1 111.74(10) . . ?
C4 Ru2 Ru1 144.56(10) . . ?
S1 Ru2 Ru1 51.763(19) . . ?
P2 Ru2 Ru1 107.41(2) . . ?
Ru3 Ru2 Ru1 55.957(8) . . ?
C3 Ru2 H1H 81.1(12) . . ?
C4 Ru2 H1H 173.1(12) . . ?
S1 Ru2 H1H 84.6(13) . . ?
P2 Ru2 H1H 92.6(12) . . ?
Ru3 Ru2 H1H 85.9(13) . . ?
Ru1 Ru2 H1H 35.9(13) . . ?
C3 Ru2 H2H 79.5(13) . . ?
C4 Ru2 H2H 86.3(13) . . ?
S1 Ru2 H2H 90.4(13) . . ?
P2 Ru2 H2H 174.2(14) . . ?
Ru3 Ru2 H2H 38.3(13) . . ?
Ru1 Ru2 H2H 76.0(13) . . ?
H1H Ru2 H2H 87.6(17) . . ?
C9 Ru3 C6 93.37(15) . . ?
C9 Ru3 C7 97.95(15) . . ?
C6 Ru3 C7 99.53(16) . . ?
C9 Ru3 S1 94.10(10) . . ?
C6 Ru3 S1 152.95(11) . . ?
C7 Ru3 S1 105.12(11) . . ?
C9 Ru3 Ru1 92.07(10) . . ?
C6 Ru3 Ru1 98.94(11) . . ?
C7 Ru3 Ru1 158.39(11) . . ?
S1 Ru3 Ru1 54.844(19) . . ?
C9 Ru3 Ru2 145.60(10) . . ?
C6 Ru3 Ru2 112.34(11) . . ?
C7 Ru3 Ru2 99.74(11) . . ?
S1 Ru3 Ru2 52.81(2) . . ?
Ru1 Ru3 Ru2 62.624(8) . . ?
C9 Ru3 H2H 167.9(13) . . ?
C6 Ru3 H2H 78.6(12) . . ?
C7 Ru3 H2H 92.3(13) . . ?
S1 Ru3 H2H 89.3(12) . . ?
Ru1 Ru3 H2H 80.4(12) . . ?
Ru2 Ru3 H2H 36.5(12) . . ?
C26 Fe4 C25 40.89(9) . . ?
C27B Fe4 C24 126.5(2) . . ?
C26 Fe4 C24 142.7(2) . . ?
C25 Fe4 C24 169.69(19) . . ?
C27B Fe4 C23 102.62(19) . . ?
C26 Fe4 C23 109.8(2) . . ?
C25 Fe4 C23 148.0(2) . . ?
C24 Fe4 C23 40.84(13) . . ?
C27B Fe4 C28B 40.85(11) . . ?
C24 Fe4 C28B 108.18(19) . . ?
C23 Fe4 C28B 113.7(2) . . ?
C27B Fe4 C22 111.62(19) . . ?
C26 Fe4 C22 104.62(15) . . ?
C25 Fe4 C22 121.57(18) . . ?
C24 Fe4 C22 68.55(13) . . ?
C23 Fe4 C22 40.71(13) . . ?
C28B Fe4 C22 145.4(2) . . ?
C26 Fe4 C27 40.65(8) . . ?
C25 Fe4 C27 68.34(11) . . ?
C24 Fe4 C27 109.26(19) . . ?
C23 Fe4 C27 97.02(16) . . ?
C22 Fe4 C27 120.23(17) . . ?
C26 Fe4 C29 68.31(12) . . ?
C25 Fe4 C29 40.57(10) . . ?
C24 Fe4 C29 129.12(19) . . ?
C23 Fe4 C29 159.42(19) . . ?
C22 Fe4 C29 159.35(19) . . ?
C27 Fe4 C29 67.83(11) . . ?
C27B Fe4 C20 167.3(3) . . ?
C26 Fe4 C20 171.06(18) . . ?
C25 Fe4 C20 137.64(19) . . ?
C24 Fe4 C20 41.02(12) . . ?
C23 Fe4 C20 68.65(12) . . ?
C28B Fe4 C20 133.0(2) . . ?
C22 Fe4 C20 68.23(12) . . ?
C27 Fe4 C20 147.3(2) . . ?
C29 Fe4 C20 116.41(15) . . ?
C26 Fe4 C28 68.04(10) . . ?
C25 Fe4 C28 67.99(12) . . ?
C24 Fe4 C28 103.47(17) . . ?
C23 Fe4 C28 119.39(19) . . ?
C22 Fe4 C28 157.03(19) . . ?
C27 Fe4 C28 40.20(8) . . ?
C29 Fe4 C28 40.15(9) . . ?
C20 Fe4 C28 120.65(16) . . ?
C27B Fe4 C26B 40.47(10) . . ?
C24 Fe4 C26B 164.2(3) . . ?
C23 Fe4 C26B 125.4(2) . . ?
C28B Fe4 C26B 67.69(13) . . ?
C22 Fe4 C26B 105.66(18) . . ?
C20 Fe4 C26B 152.1(2) . . ?
Ru3 S1 Ru1 70.43(2) . . ?
Ru3 S1 Ru2 75.02(2) . . ?
Ru1 S1 Ru2 75.95(2) . . ?
C20 P1 C8 102.61(13) . . ?
C20 P1 C14 107.66(14) . . ?
C8 P1 C14 104.38(14) . . ?
C20 P1 Ru1 106.38(10) . . ?
C8 P1 Ru1 116.98(10) . . ?
C14 P1 Ru1 117.56(10) . . ?
C38 P2 C30 102.45(13) . . ?
C38 P2 C32 103.77(13) . . ?
C30 P2 C32 104.95(13) . . ?
C38 P2 Ru2 115.64(10) . . ?
C30 P2 Ru2 114.19(9) . . ?
C32 P2 Ru2 114.40(10) . . ?
O1 C1 Ru1 174.9(3) . . ?
C11 C1A C10 120.3(4) . . ?
C11 C1A H1A 119.8 . . ?
C10 C1A H1A 119.8 . . ?
O2 C2 Ru1 174.5(3) . . ?
O3 C3 Ru2 177.0(3) . . ?
O4 C4 Ru2 173.8(3) . . ?
C17 C5 C15 120.4(3) . . ?
C17 C5 H5 119.8 . . ?
C15 C5 H5 119.8 . . ?
O5 C6 Ru3 178.8(4) . . ?
O7 C7 Ru3 177.3(3) . . ?
C10 C8 C13 117.6(3) . . ?
C10 C8 P1 121.9(3) . . ?
C13 C8 P1 120.5(2) . . ?
O6 C9 Ru3 177.5(3) . . ?
C8 C10 C1A 121.1(4) . . ?
C8 C10 H10 119.4 . . ?
C1A C10 H10 119.4 . . ?
C12 C11 C1A 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C1A C11 H11 120.3 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C19 C14 C15 119.1(3) . . ?
C19 C14 P1 122.4(2) . . ?
C15 C14 P1 118.4(2) . . ?
C5 C15 C14 120.1(3) . . ?
C5 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C42 C16 C38 110.8(3) . . ?
C42 C16 H16A 109.5 . . ?
C38 C16 H16A 109.5 . . ?
C42 C16 H16B 109.5 . . ?
C38 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C5 C17 C18 120.1(3) . . ?
C5 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C24 C20 C21 107.5(3) . . ?
C24 C20 P1 121.1(2) . . ?
C21 C20 P1 127.1(2) . . ?
C24 C20 Fe4 68.23(17) . . ?
C21 C20 Fe4 71.06(16) . . ?
P1 C20 Fe4 144.17(17) . . ?
C22 C21 C20 107.5(3) . . ?
C22 C21 C30 127.3(3) . . ?
C20 C21 C30 125.1(3) . . ?
C22 C21 Fe4 68.11(17) . . ?
C20 C21 Fe4 68.55(16) . . ?
C30 C21 Fe4 132.09(19) . . ?
C23 C22 C21 108.7(3) . . ?
C23 C22 Fe4 69.15(19) . . ?
C21 C22 Fe4 71.76(17) . . ?
C23 C22 H22 125.6 . . ?
C21 C22 H22 125.6 . . ?
Fe4 C22 H22 125.0 . . ?
C24 C23 C22 108.0(3) . . ?
C24 C23 Fe4 69.35(18) . . ?
C22 C23 Fe4 70.14(19) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
Fe4 C23 H23 126.1 . . ?
C23 C24 C20 108.2(3) . . ?
C23 C24 Fe4 69.81(19) . . ?
C20 C24 Fe4 70.75(17) . . ?
C23 C24 H24 125.9 . . ?
C20 C24 H24 125.9 . . ?
Fe4 C24 H24 125.1 . . ?
C26 C25 C29 108.0 . . ?
C26 C25 Fe4 69.4(2) . . ?
C29 C25 Fe4 70.7(2) . . ?
C26 C25 H25 126.0 . . ?
C29 C25 H25 126.0 . . ?
Fe4 C25 H25 125.4 . . ?
C25 C26 C27 108.0 . . ?
C25 C26 Fe4 69.7(2) . . ?
C27 C26 Fe4 70.65(19) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe4 C26 H26 125.3 . . ?
C28 C27 C26 108.0 . . ?
C28 C27 Fe4 70.6(2) . . ?
C26 C27 Fe4 68.71(19) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Fe4 C27 H27 126.3 . . ?
C29 C28 C27 108.0 . . ?
C29 C28 Fe4 69.4(2) . . ?
C27 C28 Fe4 69.20(19) . . ?
C29 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
Fe4 C28 H28 127.0 . . ?
C28 C29 C25 108.0 . . ?
C28 C29 Fe4 70.45(19) . . ?
C25 C29 Fe4 68.68(19) . . ?
C28 C29 H29 126.0 . . ?
C25 C29 H29 126.0 . . ?
Fe4 C29 H29 126.4 . . ?
C26B C25B C29B 108.0 . . ?
C26B C25B Fe4 68.2(2) . . ?
C29B C25B Fe4 69.7(2) . . ?
C26B C25B H25B 126.0 . . ?
C29B C25B H25B 126.0 . . ?
Fe4 C25B H25B 127.6 . . ?
C27B C26B C25B 108.0 . . ?
C27B C26B Fe4 67.6(2) . . ?
C25B C26B Fe4 72.4(2) . . ?
C27B C26B H26B 126.0 . . ?
C25B C26B H26B 126.0 . . ?
Fe4 C26B H26B 125.5 . . ?
C26B C27B C28B 108.0 . . ?
C26B C27B Fe4 71.9(2) . . ?
C28B C27B Fe4 70.4(3) . . ?
C26B C27B H27B 126.0 . . ?
C28B C27B H27B 126.0 . . ?
Fe4 C27B H27B 123.3 . . ?
C29B C28B C27B 108.0 . . ?
C29B C28B Fe4 72.7(2) . . ?
C27B C28B Fe4 68.7(2) . . ?
C29B C28B H28B 126.0 . . ?
C27B C28B H28B 126.0 . . ?
Fe4 C28B H28B 124.2 . . ?
C28B C29B C25B 108.0 . . ?
C28B C29B Fe4 67.4(2) . . ?
C25B C29B Fe4 71.3(2) . . ?
C28B C29B H29B 126.0 . . ?
C25B C29B H29B 126.0 . . ?
Fe4 C29B H29B 126.8 . . ?
C21 C30 C31 113.5(2) . . ?
C21 C30 P2 112.95(19) . . ?
C31 C30 P2 115.3(2) . . ?
C21 C30 H30 104.5 . . ?
C31 C30 H30 104.5 . . ?
P2 C30 H30 104.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 107.0(2) . . ?
C37 C32 P2 116.5(2) . . ?
C33 C32 P2 116.3(2) . . ?
C37 C32 H32 105.3 . . ?
C33 C32 H32 105.3 . . ?
P2 C32 H32 105.3 . . ?
C34 C33 C32 111.3(3) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 111.8(3) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 111.0(3) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 112.5(3) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 C32 110.6(3) . . ?
C36 C37 H37A 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C16 110.1(3) . . ?
C39 C38 P2 111.0(2) . . ?
C16 C38 P2 115.1(2) . . ?
C39 C38 H38 106.7 . . ?
C16 C38 H38 106.7 . . ?
P2 C38 H38 106.7 . . ?
C38 C39 C40 112.0(3) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 110.4(3) . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C42 110.5(3) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C16 112.4(3) . . ?
C41 C42 H42A 109.1 . . ?
C16 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C16 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 P1 C8 C10 -114.3(3) . . . . ?
C14 P1 C8 C10 133.5(3) . . . . ?
Ru1 P1 C8 C10 1.7(3) . . . . ?
C20 P1 C8 C13 64.7(3) . . . . ?
C14 P1 C8 C13 -47.5(3) . . . . ?
Ru1 P1 C8 C13 -179.3(2) . . . . ?
C13 C8 C10 C1A -1.3(6) . . . . ?
P1 C8 C10 C1A 177.8(3) . . . . ?
C11 C1A C10 C8 -0.2(7) . . . . ?
C10 C1A C11 C12 1.5(7) . . . . ?
C1A C11 C12 C13 -1.3(7) . . . . ?
C11 C12 C13 C8 -0.2(6) . . . . ?
C10 C8 C13 C12 1.5(6) . . . . ?
P1 C8 C13 C12 -177.6(3) . . . . ?
C20 P1 C14 C19 -27.9(3) . . . . ?
C8 P1 C14 C19 80.6(3) . . . . ?
Ru1 P1 C14 C19 -147.9(2) . . . . ?
C20 P1 C14 C15 147.9(2) . . . . ?
C8 P1 C14 C15 -103.5(2) . . . . ?
Ru1 P1 C14 C15 27.9(3) . . . . ?
C17 C5 C15 C14 0.5(5) . . . . ?
C19 C14 C15 C5 1.2(4) . . . . ?
P1 C14 C15 C5 -174.8(3) . . . . ?
C15 C5 C17 C18 -1.7(5) . . . . ?
C5 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C14 0.4(5) . . . . ?
C15 C14 C19 C18 -1.6(5) . . . . ?
P1 C14 C19 C18 174.2(2) . . . . ?
C8 P1 C20 C24 43.2(3) . . . . ?
C14 P1 C20 C24 153.0(2) . . . . ?
Ru1 P1 C20 C24 -80.1(2) . . . . ?
C8 P1 C20 C21 -162.9(3) . . . . ?
C14 P1 C20 C21 -53.1(3) . . . . ?
Ru1 P1 C20 C21 73.7(3) . . . . ?
C8 P1 C20 Fe4 -52.3(3) . . . . ?
C14 P1 C20 Fe4 57.5(3) . . . . ?
Ru1 P1 C20 Fe4 -175.7(2) . . . . ?
C24 C20 C21 C22 -1.6(3) . . . . ?
P1 C20 C21 C22 -158.3(2) . . . . ?
Fe4 C20 C21 C22 57.1(2) . . . . ?
C24 C20 C21 C30 174.1(3) . . . . ?
P1 C20 C21 C30 17.4(4) . . . . ?
Fe4 C20 C21 C30 -127.2(3) . . . . ?
C24 C20 C21 Fe4 -58.7(2) . . . . ?
P1 C20 C21 Fe4 144.6(2) . . . . ?
C20 C21 C22 C23 2.2(3) . . . . ?
C30 C21 C22 C23 -173.5(3) . . . . ?
Fe4 C21 C22 C23 59.5(2) . . . . ?
C20 C21 C22 Fe4 -57.32(19) . . . . ?
C30 C21 C22 Fe4 127.0(3) . . . . ?
C21 C22 C23 C24 -1.9(4) . . . . ?
Fe4 C22 C23 C24 59.2(2) . . . . ?
C21 C22 C23 Fe4 -61.1(2) . . . . ?
C22 C23 C24 C20 0.9(4) . . . . ?
Fe4 C23 C24 C20 60.6(2) . . . . ?
C22 C23 C24 Fe4 -59.7(2) . . . . ?
C21 C20 C24 C23 0.5(3) . . . . ?
P1 C20 C24 C23 158.9(2) . . . . ?
Fe4 C20 C24 C23 -60.0(2) . . . . ?
C21 C20 C24 Fe4 60.48(19) . . . . ?
P1 C20 C24 Fe4 -141.1(2) . . . . ?
C29 C25 C26 C27 0.0 . . . . ?
Fe4 C25 C26 C27 -60.52(19) . . . . ?
C29 C25 C26 Fe4 60.52(19) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
Fe4 C26 C27 C28 -59.9(2) . . . . ?
C25 C26 C27 Fe4 59.9(2) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
Fe4 C27 C28 C29 -58.7(2) . . . . ?
C26 C27 C28 Fe4 58.7(2) . . . . ?
C27 C28 C29 C25 0.0 . . . . ?
Fe4 C28 C29 C25 -58.60(19) . . . . ?
C27 C28 C29 Fe4 58.60(19) . . . . ?
C26 C25 C29 C28 0.0 . . . . ?
Fe4 C25 C29 C28 59.70(19) . . . . ?
C26 C25 C29 Fe4 -59.70(19) . . . . ?
C29B C25B C26B C27B 0.0 . . . . ?
Fe4 C25B C26B C27B -58.5(2) . . . . ?
C29B C25B C26B Fe4 58.5(2) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
Fe4 C26B C27B C28B -61.5(3) . . . . ?
C25B C26B C27B Fe4 61.5(3) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
Fe4 C27B C28B C29B -62.5(2) . . . . ?
C26B C27B C28B Fe4 62.5(2) . . . . ?
C27B C28B C29B C25B 0.0 . . . . ?
Fe4 C28B C29B C25B -59.9(2) . . . . ?
C27B C28B C29B Fe4 59.9(2) . . . . ?
C26B C25B C29B C28B 0.0 . . . . ?
Fe4 C25B C29B C28B 57.6(2) . . . . ?
C26B C25B C29B Fe4 -57.6(2) . . . . ?
C22 C21 C30 C31 -66.5(4) . . . . ?
C20 C21 C30 C31 118.6(3) . . . . ?
Fe4 C21 C30 C31 26.7(4) . . . . ?
C22 C21 C30 P2 67.1(3) . . . . ?
C20 C21 C30 P2 -107.8(3) . . . . ?
Fe4 C21 C30 P2 160.33(18) . . . . ?
C38 P2 C30 C21 166.7(2) . . . . ?
C32 P2 C30 C21 -85.2(2) . . . . ?
Ru2 P2 C30 C21 40.8(2) . . . . ?
C38 P2 C30 C31 -60.6(2) . . . . ?
C32 P2 C30 C31 47.6(3) . . . . ?
Ru2 P2 C30 C31 173.6(2) . . . . ?
C38 P2 C32 C37 -96.5(2) . . . . ?
C30 P2 C32 C37 156.3(2) . . . . ?
Ru2 P2 C32 C37 30.4(2) . . . . ?
C38 P2 C32 C33 31.2(3) . . . . ?
C30 P2 C32 C33 -76.0(2) . . . . ?
Ru2 P2 C32 C33 158.05(19) . . . . ?
C37 C32 C33 C34 -60.3(3) . . . . ?
P2 C32 C33 C34 167.5(2) . . . . ?
C32 C33 C34 C35 57.6(4) . . . . ?
C33 C34 C35 C36 -52.2(4) . . . . ?
C34 C35 C36 C37 52.5(4) . . . . ?
C35 C36 C37 C32 -57.8(4) . . . . ?
C33 C32 C37 C36 59.8(3) . . . . ?
P2 C32 C37 C36 -168.1(2) . . . . ?
C42 C16 C38 C39 -54.7(3) . . . . ?
C42 C16 C38 P2 178.9(2) . . . . ?
C30 P2 C38 C39 -170.7(2) . . . . ?
C32 P2 C38 C39 80.3(2) . . . . ?
Ru2 P2 C38 C39 -45.8(2) . . . . ?
C30 P2 C38 C16 -44.8(2) . . . . ?
C32 P2 C38 C16 -153.8(2) . . . . ?
Ru2 P2 C38 C16 80.1(2) . . . . ?
C16 C38 C39 C40 56.6(4) . . . . ?
P2 C38 C39 C40 -174.8(2) . . . . ?
C38 C39 C40 C41 -57.4(4) . . . . ?
C39 C40 C41 C42 55.9(4) . . . . ?
C40 C41 C42 C16 -55.8(4) . . . . ?
C38 C16 C42 C41 55.4(4) . . . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.097

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_afru3sw1_2a
_database_code_depnum_ccdc_archive 'CCDC 1043616'
loop_
_audit_author_name
_audit_author_address
'Matti Haukka'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   14.9044(2)
_cell_length_b                   24.9178(4)
_cell_length_c                   14.7954(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8870(10)
_cell_angle_gamma                90
_cell_volume                     5413.18(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      36.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    1.274
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_T_max  0.8438
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            50958
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_max         36.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20611
_reflns_number_gt                19546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+3.1223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.025(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20611
_refine_ls_number_parameters     750
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 1043617'

_audit_update_record             
;
2015-01-14 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 30/08/2013'


#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C53 H34 F12 Fe O7 P2 Ru3 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C106 H68 F24 Fe2 O14 P4 Ru6 S2'
_chemical_formula_weight         2928
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration syn

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z

_cell_length_a                   17.9576(9)
_cell_length_b                   59.4487(11)
_cell_length_c                   10.978(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11720(6)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.95(3) 1 0 0 0 1 0 0 0 1
2 0.05(3) -1 0 0 0 -1 0 0 0 -1
_cell_formula_units_Z            4

_cell_measurement_reflns_used    74480
_cell_measurement_theta_min      3.0038
_cell_measurement_theta_max      27.7663
_cell_measurement_temperature    293
_cell_special_details            ?

_exptl_crystal_density_diffrn    1.6589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5760

_exptl_absorpt_coefficient_mu    1.177
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.3797
_exptl_crystal_size_mid          0.1493
_exptl_crystal_size_min          0.1460
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            Gold
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.66371
_exptl_absorpt_correction_T_max  1.00000

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur EOS CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            249874
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_full        27.72
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -77
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?

_reflns_number_total             26584
_reflns_number_gt                23804
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_gt          0.1872
_refine_ls_R_factor_all          0.0762
_refine_ls_wR_factor_ref         0.1922
_refine_ls_goodness_of_fit_ref   1.94
_refine_ls_goodness_of_fit_gt    2.00
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         26584
_refine_ls_number_parameters     1440
_refine_ls_number_restraints     9
_refine_ls_number_constraints    256
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0049000001I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0298
_refine_ls_shift/su_mean         0.0014
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  11844 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ru -1.2594 0.8363 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_mutiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1a Ru 0.11063(4) 0.534323(11) 0.15196(7) Uani 0.03630(18) 4 1 d . . .
Ru2a Ru -0.02723(3) 0.527076(11) 0.01633(6) Uani 0.03430(18) 4 1 d . . .
Ru3a Ru 0.10718(4) 0.524129(14) -0.10563(7) Uani 0.0469(2) 4 1 d . . .
Fe1a Fe -0.10212(8) 0.59949(2) 0.34188(16) Uani 0.0532(5) 4 1 d . . .
S1a S 0.06864(13) 0.50107(4) 0.0570(2) Uani 0.0476(7) 4 1 d . . .
P1a P -0.11904(11) 0.51950(3) 0.1647(2) Uani 0.0352(6) 4 1 d . . .
P2a P 0.13703(12) 0.57015(4) 0.2292(2) Uani 0.0385(6) 4 1 d . . .
F1a F 0.0221(8) 0.59974(17) -0.1903(10) Uani 0.145(5) 4 1 d . . .
F2a F 0.0966(11) 0.6229(5) -0.2563(12) Uani 0.256(13) 4 1 d . . .
F3a F 0.0090(15) 0.6305(4) -0.147(2) Uani 0.283(15) 4 1 d . . .
F4a F 0.2313(10) 0.66846(18) 0.0807(15) Uani 0.181(8) 4 1 d . . .
F5a F 0.3157(8) 0.6479(3) 0.0426(14) Uani 0.182(7) 4 1 d . . .
F6a F 0.2724(8) 0.64945(19) 0.2206(11) Uani 0.154(6) 4 1 d . . .
F7a F 0.4291(6) 0.5599(3) 0.1169(11) Uani 0.157(7) 4 1 d . . .
F8a F 0.4412(8) 0.5919(3) 0.187(2) Uani 0.218(10) 4 1 d . . .
F9a F 0.4911(5) 0.5651(4) 0.2674(16) Uani 0.220(10) 4 1 d . . .
F10a F 0.3755(7) 0.5539(3) 0.6565(10) Uani 0.160(7) 4 1 d . . .
F11a F 0.2709(8) 0.5698(3) 0.6825(10) Uani 0.162(7) 4 1 d . . .
F12a F 0.2741(11) 0.5364(3) 0.6405(15) Uani 0.188(9) 4 1 d . . .
O1a O 0.2719(4) 0.51921(17) 0.1654(9) Uani 0.082(3) 4 1 d . . .
O2a O 0.0832(5) 0.51585(16) 0.4070(7) Uani 0.073(3) 4 1 d . . .
O3a O -0.0885(5) 0.56923(13) -0.1053(9) Uani 0.074(3) 4 1 d . . .
O4a O -0.1088(6) 0.49894(16) -0.1688(8) Uani 0.086(4) 4 1 d . . .
O5a O 0.2727(5) 0.5129(2) -0.1259(10) Uani 0.113(5) 4 1 d . . .
O6a O 0.0946(7) 0.56041(19) -0.2985(11) Uani 0.111(5) 4 1 d . . .
O7a O 0.0558(6) 0.49108(19) -0.2956(10) Uani 0.101(4) 4 1 d . . .
C1a C 0.2102(5) 0.52423(14) 0.1612(9) Uani 0.047(3) 4 1 d . . .
C2a C 0.0899(5) 0.52401(17) 0.3108(11) Uani 0.055(3) 4 1 d . . .
C3a C -0.0663(5) 0.55340(15) -0.0508(8) Uani 0.043(3) 4 1 d . . .
C4a C -0.0774(5) 0.50981(17) -0.0990(9) Uani 0.049(3) 4 1 d . . .
C5a C 0.2112(6) 0.5170(3) -0.1218(11) Uani 0.075(5) 4 1 d . . .
C6a C 0.1000(7) 0.5479(2) -0.2200(9) Uani 0.065(4) 4 1 d . . .
C7a C 0.0724(7) 0.5027(2) -0.2256(12) Uani 0.069(4) 4 1 d . . .
C8a C -0.1414(5) 0.48916(14) 0.1653(8) Uani 0.043(3) 4 1 d . . .
C9a C -0.0850(7) 0.4740(2) 0.1755(12) Uani 0.075(4) 4 1 d . . .
C10a C -0.1008(8) 0.45102(19) 0.1699(15) Uani 0.084(5) 4 1 d . . .
C11a C -0.1716(9) 0.44396(19) 0.1536(14) Uani 0.080(5) 4 1 d . . .
C12a C -0.2268(10) 0.4576(3) 0.1443(18) Uani 0.109(7) 4 1 d . . .
C13a C -0.2138(7) 0.48142(19) 0.1524(13) Uani 0.073(4) 4 1 d . . .
C14a C -0.2124(4) 0.53150(16) 0.1417(10) Uani 0.047(3) 4 1 d . . .
C15a C -0.2370(5) 0.53520(17) 0.0251(10) Uani 0.050(3) 4 1 d . . .
C16a C -0.3086(5) 0.54456(16) 0.0061(13) Uani 0.060(4) 4 1 d . . .
C17a C -0.3533(6) 0.54970(18) 0.1054(13) Uani 0.067(4) 4 1 d . . .
C18a C -0.3290(6) 0.5455(2) 0.2216(14) Uani 0.073(5) 4 1 d . . .
C19a C -0.2571(5) 0.53605(17) 0.2407(11) Uani 0.054(3) 4 1 d . . .
C20a C -0.0990(4) 0.52607(14) 0.3271(8) Uani 0.038(2) 4 1 d . . .
C21a C -0.1077(5) 0.50942(17) 0.4098(8) Uani 0.048(3) 4 1 d . . .
C22a C -0.0891(6) 0.5120(2) 0.5356(10) Uani 0.062(4) 4 1 d . . .
C23a C -0.0620(6) 0.53260(17) 0.5730(9) Uani 0.052(3) 4 1 d . . .
C24a C -0.0555(5) 0.54918(18) 0.4891(9) Uani 0.051(3) 4 1 d . . .
C25a C -0.0740(5) 0.54766(14) 0.3666(8) Uani 0.037(2) 4 1 d . . .
C26a C -0.0675(5) 0.56794(14) 0.2877(8) Uani 0.040(2) 4 1 d . . .
C27a C -0.1210(5) 0.57681(14) 0.2057(9) Uani 0.047(3) 4 1 d . . .
C28a C -0.0950(5) 0.59773(15) 0.1574(9) Uani 0.048(3) 4 1 d . . .
C29a C -0.0238(5) 0.60184(15) 0.2076(9) Uani 0.047(3) 4 1 d . . .
C30a C -0.0046(5) 0.58360(13) 0.2887(8) Uani 0.039(2) 4 1 d . . .
C31a C -0.1641(11) 0.5973(2) 0.4983(18) Uani 0.107(7) 4 1 d . . .
C32a C -0.2046(9) 0.6075(4) 0.407(2) Uani 0.130(10) 4 1 d . . .
C33a C -0.1725(15) 0.6265(3) 0.375(2) Uani 0.129(10) 4 1 d . . .
C34a C -0.1075(13) 0.6290(3) 0.438(2) Uani 0.126(9) 4 1 d . . .
C35a C -0.1044(10) 0.6097(3) 0.5178(15) Uani 0.097(7) 4 1 d . . .
C36a C 0.0697(5) 0.58008(15) 0.3467(9) Uani 0.047(3) 4 1 d . . .
C37a C 0.0970(6) 0.6019(2) 0.4083(11) Uani 0.067(4) 4 1 d . . .
C38a C 0.1489(5) 0.59400(15) 0.1254(9) Uani 0.046(3) 4 1 d . . .
C39a C 0.1079(6) 0.59522(15) 0.0175(10) Uani 0.053(3) 4 1 d . . .
C40a C 0.1110(8) 0.61392(18) -0.0546(12) Uani 0.071(4) 4 1 d . . .
C41a C 0.0644(14) 0.6167(2) -0.165(2) Uani 0.120(9) 4 1 d . . .
C42a C 0.1606(10) 0.6304(3) -0.0309(12) Uani 0.095(6) 4 1 d . . .
C43a C 0.2023(9) 0.6297(2) 0.0726(13) Uani 0.081(5) 4 1 d . . .
C44a C 0.2582(12) 0.6482(3) 0.1041(15) Uani 0.104(7) 4 1 d . . .
C45a C 0.1962(7) 0.61209(16) 0.1536(10) Uani 0.056(3) 4 1 d . . .
C46a C 0.2273(5) 0.56919(17) 0.3055(9) Uani 0.046(3) 4 1 d . . .
C47a C 0.2931(5) 0.57041(17) 0.2389(12) Uani 0.059(4) 4 1 d . . .
C48a C 0.3606(6) 0.5692(2) 0.2934(14) Uani 0.068(4) 4 1 d . . .
C49a C 0.4313(8) 0.5699(3) 0.2183(18) Uani 0.091(6) 4 1 d . . .
C50a C 0.3674(7) 0.5645(2) 0.4140(16) Uani 0.087(6) 4 1 d . . .
C51a C 0.3027(7) 0.5616(3) 0.4810(13) Uani 0.076(5) 4 1 d . . .
C52a C 0.3084(10) 0.5555(5) 0.6150(17) Uani 0.122(10) 4 1 d . . .
C53a C 0.2346(6) 0.5639(2) 0.4318(11) Uani 0.060(4) 4 1 d . . .
Ru1b Ru 0.05452(3) 0.775515(10) 0.27538(6) Uani 0.03178(17) 4 1 d . . .
Ru2b Ru 0.03793(4) 0.823341(11) 0.21677(6) Uani 0.03439(17) 4 1 d . . .
Ru3b Ru -0.08531(4) 0.796187(12) 0.20070(6) Uani 0.0382(2) 4 1 d . . .
Fe1b Fe 0.30682(8) 0.80330(3) -0.02676(13) Uani 0.0504(4) 4 1 d . . .
S1b S -0.01536(12) 0.80307(4) 0.37865(18) Uani 0.0382(6) 4 1 d . . .
P1b P 0.14448(13) 0.84071(4) 0.2999(2) Uani 0.0395(6) 4 1 d . . .
P2b P 0.12782(11) 0.75223(3) 0.15175(18) Uani 0.0319(5) 4 1 d . . .
O1b O -0.0250(5) 0.73701(13) 0.4033(8) Uani 0.078(3) 4 1 d . . .
O2b O 0.1750(5) 0.77545(19) 0.4687(8) Uani 0.087(4) 4 1 d . . .
O3b O 0.0446(5) 0.83369(18) -0.0524(7) Uani 0.080(3) 4 1 d . . .
O4b O -0.0469(6) 0.86617(16) 0.2582(11) Uani 0.097(4) 4 1 d . . .
O5b O -0.1136(6) 0.8013(2) -0.0723(7) Uani 0.089(4) 4 1 d . . .
O6b O -0.2032(6) 0.76153(17) 0.2747(9) Uani 0.091(4) 4 1 d . . .
O7b O -0.1902(5) 0.83543(14) 0.2396(8) Uani 0.073(3) 4 1 d . . .
C1b C 0.0063(6) 0.75150(17) 0.3549(8) Uani 0.050(3) 4 1 d . . .
C2b C 0.1300(5) 0.77612(16) 0.3939(8) Uani 0.046(3) 4 1 d . . .
C3b C 0.0474(5) 0.82932(17) 0.0464(9) Uani 0.048(3) 4 1 d . . .
C4b C -0.0153(6) 0.85072(18) 0.2443(11) Uani 0.057(3) 4 1 d . . .
C5b C -0.1015(6) 0.7980(2) 0.0293(10) Uani 0.064(4) 4 1 d . . .
C6b C -0.1572(6) 0.7732(2) 0.2426(9) Uani 0.061(4) 4 1 d . . .
C7b C -0.1512(6) 0.8197(3) 0.2267(14) Uani 0.080(5) 4 1 d . . .
C8b C 0.1192(6) 0.85299(18) 0.4471(9) Uani 0.053(3) 4 1 d . . .
C9b C 0.0959(7) 0.8385(2) 0.5412(9) Uani 0.064(4) 4 1 d . . .
C10b C 0.0712(9) 0.8478(3) 0.6540(12) Uani 0.086(6) 4 1 d . . .
C11b C 0.0718(10) 0.8701(4) 0.6713(15) Uani 0.110(8) 4 1 d . . .
C12b C 0.0937(10) 0.8848(3) 0.5796(17) Uani 0.113(8) 4 1 d . . .
C13b C 0.1183(6) 0.87614(18) 0.4667(11) Uani 0.063(4) 4 1 d . . .
C14b C 0.1856(6) 0.86519(15) 0.2179(10) Uani 0.050(3) 4 1 d . . .
C15b C 0.1439(6) 0.87580(17) 0.1347(11) Uani 0.061(4) 4 1 d . . .
C16b C 0.1725(8) 0.89449(19) 0.0723(16) Uani 0.097(6) 4 1 d . . .
C17b C 0.2470(7) 0.9011(2) 0.0938(13) Uani 0.078(5) 4 1 d . . .
C18b C 0.2871(7) 0.88928(19) 0.1775(13) Uani 0.072(4) 4 1 d . . .
C19b C 0.2583(6) 0.87123(18) 0.2446(10) Uani 0.057(3) 4 1 d . . .
C20b C 0.2287(5) 0.82389(14) 0.3345(8) Uani 0.042(3) 4 1 d . . .
C21b C 0.2604(7) 0.8256(2) 0.4512(11) Uani 0.076(5) 4 1 d . . .
C22b C 0.3216(7) 0.8124(2) 0.4819(11) Uani 0.070(4) 4 1 d . . .
C23b C 0.3498(8) 0.7967(2) 0.4034(11) Uani 0.072(4) 4 1 d . . .
C24b C 0.3222(5) 0.79611(19) 0.2859(10) Uani 0.054(3) 4 1 d . . .
C25b C 0.2611(4) 0.80858(14) 0.2482(8) Uani 0.037(2) 4 1 d . . .
C26b C 0.2356(4) 0.80650(16) 0.1196(7) Uani 0.038(2) 4 1 d . . .
C27b C 0.2246(5) 0.82465(19) 0.0342(9) Uani 0.051(3) 4 1 d . . .
C28b C 0.2037(6) 0.81410(19) -0.0796(9) Uani 0.056(3) 4 1 d . . .
C29b C 0.2039(5) 0.7911(2) -0.0639(8) Uani 0.051(3) 4 1 d . . .
C30b C 0.2225(4) 0.78564(14) 0.0588(8) Uani 0.035(2) 4 1 d . . .
C31b C 0.4068(10) 0.7881(4) -0.025(3) Uani 0.125(11) 4 1 d . . .
C32b C 0.3849(14) 0.7888(6) -0.137(3) Uani 0.184(16) 4 1 d . . .
C33b C 0.3735(10) 0.8124(5) -0.1660(14) Uani 0.126(10) 4 1 d . . .
C34b C 0.3919(9) 0.8244(3) -0.063(2) Uani 0.116(8) 4 1 d . . .
C35b C 0.4149(7) 0.8080(6) 0.0250(16) Uani 0.132(11) 4 1 d . . .
C36b C 0.2233(4) 0.76212(14) 0.1158(8) Uani 0.038(2) 4 1 d . . .
C37b C 0.2675(5) 0.74580(15) 0.0360(9) Uani 0.049(3) 4 1 d . . .
C38b C 0.0951(4) 0.74338(13) 0.0024(7) Uani 0.035(2) 4 1 d . . .
C39b C 0.0557(5) 0.75799(15) -0.0692(7) Uani 0.041(2) 4 1 d . . .
C40b C 0.0374(6) 0.75279(17) -0.1885(8) Uani 0.049(3) 4 1 d . . .
C41b C -0.0042(11) 0.7681(2) -0.2666(11) Uani 0.088(6) 4 1 d . . .
C42b C 0.0556(6) 0.73152(19) -0.2368(9) Uani 0.056(3) 4 1 d . . .
C43b C 0.0909(6) 0.71680(16) -0.1651(9) Uani 0.051(3) 4 1 d . . .
C44b C 0.1111(9) 0.6949(2) -0.2218(13) Uani 0.073(4) 4 1 d . . .
C45b C 0.1107(5) 0.72180(15) -0.0474(8) Uani 0.043(3) 4 1 d . . .
C46b C 0.1494(4) 0.72608(13) 0.2326(7) Uani 0.035(2) 4 1 d . . .
C47b C 0.0957(4) 0.70889(15) 0.2420(9) Uani 0.045(3) 4 1 d . . .
C48b C 0.1080(6) 0.69048(16) 0.3169(10) Uani 0.054(3) 4 1 d . . .
C49b C 0.0514(8) 0.6726(2) 0.3301(16) Uani 0.084(5) 4 1 d . . .
C50b C 0.1766(5) 0.68784(15) 0.3806(10) Uani 0.050(3) 4 1 d . . .
C51b C 0.2280(5) 0.70475(19) 0.3693(8) Uani 0.051(3) 4 1 d . . .
C52b C 0.3018(7) 0.7015(2) 0.4340(12) Uani 0.065(4) 4 1 d . . .
C53b C 0.2156(5) 0.72307(13) 0.2972(8) Uani 0.040(2) 4 1 d . . .
F1b F 0.0056(6) 0.79009(13) -0.2362(8) Uani 0.098(3) 4 1 d . . .
F2b F -0.0811(7) 0.76616(19) -0.2463(12) Uani 0.139(5) 4 1 d . . .
F3b F 0.0049(11) 0.7665(2) -0.3805(7) Uani 0.188(8) 4 1 d . . .
F4b F 0.1393(19) 0.6951(3) -0.3211(14) Uani 0.287(17) 4 1 d . . .
F5b F 0.0615(11) 0.6829(3) -0.231(4) Uani 0.36(2) 4 1 d . . .
F6b F 0.1549(15) 0.6839(3) -0.1658(18) Uani 0.269(13) 4 1 d . . .
F7b F 0.0678(6) 0.65753(19) 0.4138(13) Uani 0.171(6) 4 1 d . . .
F8b F 0.0365(6) 0.66245(19) 0.2252(14) Uani 0.145(6) 4 1 d . . .
F9b F -0.0148(4) 0.68050(16) 0.3642(11) Uani 0.119(4) 4 1 d . . .
F10b F 0.3520(5) 0.69317(19) 0.3583(10) Uani 0.115(4) 4 1 d . . .
F11b F 0.2954(6) 0.6898(3) 0.5286(10) Uani 0.179(7) 4 1 d . . .
F12b F 0.3295(4) 0.72136(16) 0.4660(8) Uani 0.096(3) 4 1 d . . .
H1a H 0.019(3) 0.5397(11) 0.117(4) Uiso 0.012(16) 4 1 d . . .
H2a H 0.122(3) 0.5405(10) 0.0040(8) Uiso 0.05(3) 4 1 d . . .
H1b H 0.092(3) 0.7964(10) 0.195(5) Uiso 0.003(14) 4 1 d . . .
H2b H -0.0241(9) 0.7732(9) 0.167(4) Uiso 0.013(16) 4 1 d . . .
H1c9a H -0.03472 0.479049 0.186504 Uiso 0.0896 4 1 d . . .
H1c10a H -0.061293 0.440232 0.177518 Uiso 0.1012 4 1 d . . .
H1c11a H -0.181124 0.428097 0.148887 Uiso 0.0964 4 1 d . . .
H1c12a H -0.276314 0.451999 0.132103 Uiso 0.1305 4 1 d . . .
H1c13a H -0.254605 0.491812 0.148796 Uiso 0.0874 4 1 d . . .
H1c15a H -0.205888 0.531472 -0.043118 Uiso 0.0598 4 1 d . . .
H1c16a H -0.326092 0.54735 -0.075087 Uiso 0.072 4 1 d . . .
H1c17a H -0.401586 0.556241 0.092717 Uiso 0.0804 4 1 d . . .
H1c18a H -0.360407 0.548875 0.289901 Uiso 0.0876 4 1 d . . .
H1c19a H -0.239967 0.532888 0.321692 Uiso 0.0654 4 1 d . . .
H1c21a H -0.127283 0.495241 0.38271 Uiso 0.0578 4 1 d . . .
H1c22a H -0.095278 0.499773 0.592091 Uiso 0.0742 4 1 d . . .
H1c23a H -0.04804 0.535107 0.656361 Uiso 0.0621 4 1 d . . .
H1c24a H -0.036195 0.563336 0.51695 Uiso 0.0612 4 1 d . . .
H1c27a H -0.167565 0.569821 0.185598 Uiso 0.056 4 1 d . . .
H1c28a H -0.121154 0.607252 0.101192 Uiso 0.058 4 1 d . . .
H1c29a H 0.006924 0.614687 0.190561 Uiso 0.0561 4 1 d . . .
H1c31a H -0.177121 0.583714 0.540146 Uiso 0.1287 4 1 d . . .
H1c32a H -0.249481 0.601588 0.372209 Uiso 0.1558 4 1 d . . .
H1c33a H -0.191787 0.637032 0.316617 Uiso 0.1551 4 1 d . . .
H1c34a H -0.071736 0.640918 0.431589 Uiso 0.1518 4 1 d . . .
H1c35a H -0.065437 0.606406 0.575073 Uiso 0.1161 4 1 d . . .
H1c36a H 0.065604 0.568832 0.409017 Uiso 0.0558 4 1 d . . .
H1c37a H 0.082426 0.61463 0.359954 Uiso 0.0799 4 1 d . . .
H2c37a H 0.075201 0.603129 0.487909 Uiso 0.0799 4 1 d . . .
H3c37a H 0.150232 0.601555 0.415416 Uiso 0.0799 4 1 d . . .
H1c39a H 0.077186 0.582759 -0.006324 Uiso 0.0636 4 1 d . . .
H1c42a H 0.166641 0.642583 -0.087253 Uiso 0.1145 4 1 d . . .
H1c45a H 0.223979 0.612174 0.228303 Uiso 0.0676 4 1 d . . .
H1c47a H 0.2906 0.57217 0.152062 Uiso 0.0704 4 1 d . . .
H1c50a H 0.415442 0.563253 0.451581 Uiso 0.104 4 1 d . . .
H1c53a H 0.191016 0.561909 0.48134 Uiso 0.0725 4 1 d . . .
H1c9b H 0.096654 0.822536 0.529454 Uiso 0.0771 4 1 d . . .
H1c10b H 0.054137 0.837994 0.717763 Uiso 0.1037 4 1 d . . .
H1c11b H 0.056799 0.876118 0.748675 Uiso 0.1315 4 1 d . . .
H1c12b H 0.09206 0.900731 0.592915 Uiso 0.1355 4 1 d . . .
H1c13b H 0.134355 0.886208 0.403573 Uiso 0.0754 4 1 d . . .
H1c15b H 0.094338 0.870612 0.117787 Uiso 0.0734 4 1 d . . .
H1c16b H 0.141936 0.902676 0.015919 Uiso 0.1164 4 1 d . . .
H1c17b H 0.268632 0.913513 0.050669 Uiso 0.0935 4 1 d . . .
H1c18b H 0.337902 0.893573 0.191343 Uiso 0.0861 4 1 d . . .
H1c19b H 0.287127 0.863524 0.305215 Uiso 0.0689 4 1 d . . .
H1c21b H 0.239883 0.835813 0.509758 Uiso 0.0907 4 1 d . . .
H1c22b H 0.344517 0.814296 0.560162 Uiso 0.084 4 1 d . . .
H1c23b H 0.387677 0.786344 0.429133 Uiso 0.0861 4 1 d . . .
H1c24b H 0.346603 0.786607 0.227515 Uiso 0.0652 4 1 d . . .
H1c27b H 0.230094 0.840454 0.049712 Uiso 0.0616 4 1 d . . .
H1c28b H 0.191733 0.821842 -0.153814 Uiso 0.0676 4 1 d . . .
H1c29b H 0.193166 0.780265 -0.1265 Uiso 0.0618 4 1 d . . .
H1c31b H 0.416229 0.774338 0.01777 Uiso 0.1498 4 1 d . . .
H1c32b H 0.377592 0.776255 -0.190451 Uiso 0.2209 4 1 d . . .
H1c33b H 0.35655 0.818481 -0.242087 Uiso 0.1511 4 1 d . . .
H1c34b H 0.38959 0.840362 -0.051703 Uiso 0.1396 4 1 d . . .
H1c35b H 0.43304 0.811027 0.105614 Uiso 0.1578 4 1 d . . .
H1c36b H 0.248613 0.762835 0.19271 Uiso 0.0452 4 1 d . . .
H1c37b H 0.259006 0.730668 0.063192 Uiso 0.0582 4 1 d . . .
H2c37b H 0.251664 0.747256 -0.047161 Uiso 0.0582 4 1 d . . .
H3c37b H 0.319634 0.749225 0.04181 Uiso 0.0582 4 1 d . . .
H1c39b H 0.040365 0.772184 -0.035899 Uiso 0.0494 4 1 d . . .
H1c42b H 0.043038 0.727701 -0.319226 Uiso 0.0667 4 1 d . . .
H1c45b H 0.135119 0.710664 0.001701 Uiso 0.0518 4 1 d . . .
H1c47b H 0.050297 0.709934 0.19617 Uiso 0.054 4 1 d . . .
H1c50b H 0.186463 0.674762 0.429286 Uiso 0.0596 4 1 d . . .
H1c53b H 0.253743 0.734312 0.290727 Uiso 0.048 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


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
Ru1a Ru2a . . 2.9210(12) ?
Ru1a Ru3a . . 2.893(3) ?
Ru1a S1a . . 2.359(2) ?
Ru1a P2a . . 2.341(2) ?
Ru1a O1a . . 3.035(7) ?
Ru1a O2a . . 3.048(9) ?
Ru1a C1a . . 1.889(9) ?
Ru1a C2a . . 1.885(12) ?
Ru1a C5a . . 3.654(13) ?
Ru1a C30a . . 3.888(8) ?
Ru1a C36a . . 3.537(9) ?
Ru1a C38a . . 3.626(9) ?
Ru1a C39a . . 3.910(9) ?
Ru1a C46a . . 3.396(9) ?
Ru1a H1a . . 1.72(5) ?
Ru1a H2a . . 1.678(17) ?
Ru1a H1c36a . . 3.5815 ?
Ru1a H1c39a . . 3.4164 ?
Ru1a H1c47a . . 3.9378 ?
Ru2a Ru3a . . 2.7657(12) ?
Ru2a S1a . . 2.357(2) ?
Ru2a P1a . . 2.361(2) ?
Ru2a O3a . . 3.045(8) ?
Ru2a O4a . . 3.013(10) ?
Ru2a C2a . . 3.861(12) ?
Ru2a C3a . . 1.866(9) ?
Ru2a C4a . . 1.862(10) ?
Ru2a C6a . . 3.672(11) ?
Ru2a C7a . . 3.515(13) ?
Ru2a C8a . . 3.458(9) ?
Ru2a C9a . . 3.754(13) ?
Ru2a C14a . . 3.609(8) ?
Ru2a C15a . . 3.799(9) ?
Ru2a C20a . . 3.648(9) ?
Ru2a C26a . . 3.911(9) ?
Ru2a C27a . . 3.987(9) ?
Ru2a H1a . . 1.57(5) ?
Ru2a H2a . . 2.80(5) ?
Ru2a H1c9a . . 3.4147 ?
Ru2a H1c15a . . 3.2844 ?
Ru2a H1c23a . 1_554 3.9981 ?
Ru2a H1c39a . . 3.8126 ?
Ru3a S1a . . 2.355(3) ?
Ru3a O5a . . 3.055(9) ?
Ru3a O6a . . 3.031(12) ?
Ru3a O7a . . 3.009(11) ?
Ru3a C1a . . 3.465(10) ?
Ru3a C3a . . 3.619(9) ?
Ru3a C4a . . 3.423(10) ?
Ru3a C5a . . 1.924(12) ?
Ru3a C6a . . 1.896(11) ?
Ru3a C7a . . 1.935(13) ?
Ru3a H1a . . 3.06(5) ?
Ru3a H2a . . 1.57(4) ?
Ru3a H1c23a . 1_554 3.8759 ?
Ru3a H1c39a . . 3.6915 ?
Fe1a C24a . . 3.501(10) ?
Fe1a C25a . . 3.134(8) ?
Fe1a C26a . . 2.064(8) ?
Fe1a C27a . . 2.042(10) ?
Fe1a C28a . . 2.032(11) ?
Fe1a C29a . . 2.043(10) ?
Fe1a C30a . . 2.074(8) ?
Fe1a C31a . . 2.05(2) ?
Fe1a C32a . . 2.031(19) ?
Fe1a C33a . . 2.08(2) ?
Fe1a C34a . . 2.051(19) ?
Fe1a C35a . . 2.025(17) ?
Fe1a C36a . . 3.294(9) ?
Fe1a C37a . . 3.652(11) ?
Fe1a H1c24a . . 3.1168 ?
Fe1a H1c27a . . 2.7268 ?
Fe1a H1c28a . . 2.7041 ?
Fe1a H1c29a . . 2.7223 ?
Fe1a H1c31a . . 2.726 ?
Fe1a H1c32a . . 2.67 ?
Fe1a H1c33a . . 2.7661 ?
Fe1a H1c34a . . 2.7082 ?
Fe1a H1c35a . . 2.6753 ?
Fe1a H1c36a . . 3.5967 ?
Fe1a H1c37a . . 3.4398 ?
Fe1a H2c37a . . 3.5716 ?
Ru1b Ru2b . . 2.9303(9) ?
Ru1b Ru3b . . 2.9134(9) ?
Ru1b S1b . . 2.354(2) ?
Ru1b P2b . . 2.343(2) ?
Ru1b O1b . . 3.041(8) ?
Ru1b O2b . . 3.031(9) ?
Ru1b C1b . . 1.884(10) ?
Ru1b C2b . . 1.879(9) ?
Ru1b C6b . . 3.821(11) ?
Ru1b C30b . . 3.888(8) ?
Ru1b C36b . . 3.590(8) ?
Ru1b C38b . . 3.628(8) ?
Ru1b C39b . . 3.924(9) ?
Ru1b C46b . . 3.429(8) ?
Ru1b F3b . 1_556 3.919(10) ?
Ru1b H1b . . 1.66(6) ?
Ru1b H2b . . 1.85(3) ?
Ru1b H1c36b . . 3.6796 ?
Ru1b H1c39b . . 3.4325 ?
Ru1b H1c47b . . 3.9952 ?
Ru2b Ru3b . . 2.7450(9) ?
Ru2b S1b . . 2.351(3) ?
Ru2b P1b . . 2.358(2) ?
Ru2b O3b . . 3.021(8) ?
Ru2b O4b . . 3.001(10) ?
Ru2b C2b . . 3.793(9) ?
Ru2b C3b . . 1.911(10) ?
Ru2b C4b . . 1.912(11) ?
Ru2b C5b . . 3.573(11) ?
Ru2b C7b . . 3.406(11) ?
Ru2b C8b . . 3.411(11) ?
Ru2b C9b . . 3.819(11) ?
Ru2b C14b . . 3.637(10) ?
Ru2b C15b . . 3.763(11) ?
Ru2b C20b . . 3.661(9) ?
Ru2b C26b . . 3.839(8) ?
Ru2b C27b . . 3.907(9) ?
Ru2b H1b . . 1.88(6) ?
Ru2b H2b . . 3.23(5) ?
Ru2b H1c9b . . 3.5914 ?
Ru2b H1c15b . . 3.1787 ?
Ru3b S1b . . 2.358(3) ?
Ru3b O5b . . 3.055(8) ?
Ru3b O6b . . 3.064(10) ?
Ru3b O7b . . 3.029(8) ?
Ru3b C1b . . 3.554(10) ?
Ru3b C3b . . 3.525(10) ?
Ru3b C4b . . 3.510(11) ?
Ru3b C5b . . 1.907(11) ?
Ru3b C6b . . 1.933(12) ?
Ru3b C7b . . 1.853(14) ?
Ru3b F11b . 4_466 3.757(12) ?
Ru3b H1b . . 3.18(6) ?
Ru3b H2b . . 1.79(4) ?
Ru3b H1c39b . . 3.7251 ?
Fe1b C24b . . 3.470(12) ?
Fe1b C25b . . 3.143(9) ?
Fe1b C26b . . 2.062(8) ?
Fe1b C27b . . 2.058(10) ?
Fe1b C28b . . 2.043(11) ?
Fe1b C29b . . 2.027(10) ?
Fe1b C30b . . 2.068(8) ?
Fe1b C31b . . 2.01(2) ?
Fe1b C32b . . 2.04(3) ?
Fe1b C33b . . 2.016(18) ?
Fe1b C34b . . 2.013(17) ?
Fe1b C35b . . 2.042(13) ?
Fe1b C36b . . 3.270(8) ?
Fe1b C37b . . 3.558(9) ?
Fe1b H1c24b . . 3.0475 ?
Fe1b H1c27b . . 2.7354 ?
Fe1b H1c28b . . 2.7262 ?
Fe1b H1c29b . . 2.6906 ?
Fe1b H1c31b . . 2.6576 ?
Fe1b H1c32b . . 2.7257 ?
Fe1b H1c33b . . 2.6834 ?
Fe1b H1c34b . . 2.672 ?
Fe1b H1c35b . . 2.7314 ?
Fe1b H1c36b . . 3.5614 ?
Fe1b H2c37b . . 3.4829 ?
Fe1b H3c37b . . 3.3095 ?

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
Ru2a Ru1a Ru3a . . . 56.81(3) ?
Ru2a Ru1a S1a . . . 51.69(6) ?
Ru2a Ru1a P2a . . . 119.38(6) ?
Ru2a Ru1a O1a . . . 142.15(19) ?
Ru2a Ru1a O2a . . . 106.14(16) ?
Ru2a Ru1a C1a . . . 141.5(3) ?
Ru2a Ru1a C2a . . . 104.8(3) ?
Ru2a Ru1a C5a . . . 87.60(19) ?
Ru2a Ru1a C30a . . . 81.77(13) ?
Ru2a Ru1a C36a . . . 104.20(15) ?
Ru2a Ru1a C38a . . . 105.31(16) ?
Ru2a Ru1a C39a . . . 86.18(15) ?
Ru2a Ru1a C46a . . . 150.02(16) ?
Ru2a Ru1a H1a . . . 26.2(18) ?
Ru2a Ru1a H2a . . . 69.2(15) ?
Ru2a Ru1a H1c36a . . . 107.15 ?
Ru2a Ru1a H1c39a . . . 73.5 ?
Ru2a Ru1a H1c47a . . . 141.26 ?
Ru3a Ru1a S1a . . . 52.09(7) ?
Ru3a Ru1a P2a . . . 123.32(7) ?
Ru3a Ru1a O1a . . . 90.3(2) ?
Ru3a Ru1a O2a . . . 144.99(18) ?
Ru3a Ru1a C1a . . . 90.4(3) ?
Ru3a Ru1a C2a . . . 146.3(3) ?
Ru3a Ru1a C5a . . . 31.53(19) ?
Ru3a Ru1a C30a . . . 121.59(13) ?
Ru3a Ru1a C36a . . . 138.37(16) ?
Ru3a Ru1a C38a . . . 97.50(16) ?
Ru3a Ru1a C39a . . . 79.90(16) ?
Ru3a Ru1a C46a . . . 128.78(17) ?
Ru3a Ru1a H1a . . . 78.6(16) ?
Ru3a Ru1a H2a . . . 26.1(19) ?
Ru3a Ru1a H1c36a . . . 152.31 ?
Ru3a Ru1a H1c39a . . . 71.07 ?
Ru3a Ru1a H1c47a . . . 97.91 ?
S1a Ru1a P2a . . . 170.90(9) ?
S1a Ru1a O1a . . . 94.5(2) ?
S1a Ru1a O2a . . . 92.99(19) ?
S1a Ru1a C1a . . . 93.5(3) ?
S1a Ru1a C2a . . . 94.2(3) ?
S1a Ru1a C5a . . . 63.8(2) ?
S1a Ru1a C30a . . . 129.20(14) ?
S1a Ru1a C36a . . . 147.69(16) ?
S1a Ru1a C38a . . . 147.70(17) ?
S1a Ru1a C39a . . . 127.24(17) ?
S1a Ru1a C46a . . . 158.18(17) ?
S1a Ru1a H1a . . . 76(2) ?
S1a Ru1a H2a . . . 78.1(19) ?
S1a Ru1a H1c36a . . . 139.12 ?
S1a Ru1a H1c39a . . . 115.18 ?
S1a Ru1a H1c47a . . . 137.85 ?
P2a Ru1a O1a . . . 93.36(19) ?
P2a Ru1a O2a . . . 91.59(19) ?
P2a Ru1a C1a . . . 94.5(3) ?
P2a Ru1a C2a . . . 90.0(3) ?
P2a Ru1a C5a . . . 117.0(2) ?
P2a Ru1a C30a . . . 44.14(13) ?
P2a Ru1a C36a . . . 28.76(16) ?
P2a Ru1a C38a . . . 25.91(17) ?
P2a Ru1a C39a . . . 45.34(17) ?
P2a Ru1a C46a . . . 30.65(16) ?
P2a Ru1a H1a . . . 96(2) ?
P2a Ru1a H2a . . . 97.3(19) ?
P2a Ru1a H1c36a . . . 40.45 ?
P2a Ru1a H1c39a . . . 56.85 ?
P2a Ru1a H1c47a . . . 46.68 ?
O1a Ru1a O2a . . . 90.2(2) ?
O1a Ru1a C1a . . . 1.3(3) ?
O1a Ru1a C2a . . . 92.7(3) ?
O1a Ru1a C5a . . . 59.0(3) ?
O1a Ru1a C30a . . . 135.4(2) ?
O1a Ru1a C36a . . . 113.4(2) ?
O1a Ru1a C38a . . . 96.5(2) ?
O1a Ru1a C39a . . . 107.7(2) ?
O1a Ru1a C46a . . . 64.4(2) ?
O1a Ru1a H1a . . . 168.2(18) ?
O1a Ru1a H2a . . . 89.6(16) ?
O1a Ru1a H1c36a . . . 110.28 ?
O1a Ru1a H1c39a . . . 116.23 ?
O1a Ru1a H1c47a . . . 52.14 ?
O2a Ru1a C1a . . . 89.4(3) ?
O2a Ru1a C2a . . . 2.9(3) ?
O2a Ru1a C5a . . . 137.2(3) ?
O2a Ru1a C30a . . . 80.3(2) ?
O2a Ru1a C36a . . . 71.8(2) ?
O2a Ru1a C38a . . . 117.2(2) ?
O2a Ru1a C39a . . . 132.7(2) ?
O2a Ru1a C46a . . . 82.2(2) ?
O2a Ru1a H1a . . . 96.5(16) ?
O2a Ru1a H2a . . . 171.1(19) ?
O2a Ru1a H1c36a . . . 56.36 ?
O2a Ru1a H1c39a . . . 137.95 ?
O2a Ru1a H1c47a . . . 109.79 ?
C1a Ru1a C2a . . . 92.0(4) ?
C1a Ru1a C5a . . . 59.1(4) ?
C1a Ru1a C30a . . . 136.3(3) ?
C1a Ru1a C36a . . . 114.1(3) ?
C1a Ru1a C38a . . . 97.8(3) ?
C1a Ru1a C39a . . . 109.0(3) ?
C1a Ru1a C46a . . . 65.4(3) ?
C1a Ru1a H1a . . . 167.7(18) ?
C1a Ru1a H2a . . . 90.1(16) ?
C1a Ru1a H1c36a . . . 110.7 ?
C1a Ru1a H1c39a . . . 117.47 ?
C1a Ru1a H1c47a . . . 53.45 ?
C2a Ru1a C5a . . . 140.0(4) ?
C2a Ru1a C30a . . . 77.5(3) ?
C2a Ru1a C36a . . . 69.5(3) ?
C2a Ru1a C38a . . . 115.5(3) ?
C2a Ru1a C39a . . . 130.4(3) ?
C2a Ru1a C46a . . . 82.0(3) ?
C2a Ru1a H1a . . . 94.3(16) ?
C2a Ru1a H2a . . . 172.2(18) ?
C2a Ru1a H1c36a . . . 54.05 ?
C2a Ru1a H1c39a . . . 135.21 ?
C2a Ru1a H1c47a . . . 110.33 ?
C5a Ru1a C30a . . . 142.5(3) ?
C5a Ru1a C36a . . . 144.7(3) ?
C5a Ru1a C38a . . . 96.7(3) ?
C5a Ru1a C39a . . . 87.5(3) ?
C5a Ru1a C46a . . . 106.0(3) ?
C5a Ru1a H1a . . . 110.1(16) ?
C5a Ru1a H2a . . . 37.2(18) ?
C5a Ru1a H1c36a . . . 157.08 ?
C5a Ru1a H1c39a . . . 84.62 ?
C5a Ru1a H1c47a . . . 75.86 ?
C30a Ru1a C36a . . . 22.56(19) ?
C30a Ru1a C38a . . . 52.7(2) ?
C30a Ru1a C39a . . . 56.0(2) ?
C30a Ru1a C46a . . . 71.1(2) ?
C30a Ru1a H1a . . . 55.7(19) ?
C30a Ru1a H2a . . . 106.0(19) ?
C30a Ru1a H1c36a . . . 31.13 ?
C30a Ru1a H1c39a . . . 57.84 ?
C30a Ru1a H1c47a . . . 90.35 ?
C36a Ru1a C38a . . . 48.3(2) ?
C36a Ru1a C39a . . . 60.9(2) ?
C36a Ru1a C46a . . . 50.1(2) ?
C36a Ru1a H1a . . . 78.0(19) ?
C36a Ru1a H2a . . . 116(2) ?
C36a Ru1a H1c36a . . . 15.48 ?
C36a Ru1a H1c39a . . . 67.82 ?
C36a Ru1a H1c47a . . . 74.4 ?
C38a Ru1a C39a . . . 20.9(2) ?
C38a Ru1a C46a . . . 47.6(2) ?
C38a Ru1a H1a . . . 89(2) ?
C38a Ru1a H2a . . . 72(2) ?
C38a Ru1a H1c36a . . . 62.97 ?
C38a Ru1a H1c39a . . . 33.67 ?
C38a Ru1a H1c47a . . . 44.38 ?
C39a Ru1a C46a . . . 68.3(2) ?
C39a Ru1a H1a . . . 75(2) ?
C39a Ru1a H2a . . . 56(2) ?
C39a Ru1a H1c36a . . . 76.37 ?
C39a Ru1a H1c39a . . . 12.93 ?
C39a Ru1a H1c47a . . . 58.76 ?
C46a Ru1a H1a . . . 126(2) ?
C46a Ru1a H2a . . . 105.7(18) ?
C46a Ru1a H1c36a . . . 53.02 ?
C46a Ru1a H1c39a . . . 81.17 ?
C46a Ru1a H1c47a . . . 31.19 ?
H1a Ru1a H2a . . . 82(2) ?
H1a Ru1a H1c36a . . . 81.47 ?
H1a Ru1a H1c39a . . . 64.18 ?
H1a Ru1a H1c47a . . . 132.93 ?
H2a Ru1a H1c36a . . . 131.79 ?
H2a Ru1a H1c39a . . . 49.18 ?
H2a Ru1a H1c47a . . . 76.91 ?
H1c36a Ru1a H1c39a . . . 83.01 ?
H1c36a Ru1a H1c47a . . . 81.82 ?
H1c39a Ru1a H1c47a . . . 70.3 ?
Ru1a Ru2a Ru3a . . . 61.08(3) ?
Ru1a Ru2a S1a . . . 51.75(6) ?
Ru1a Ru2a P1a . . . 105.57(6) ?
Ru1a Ru2a O3a . . . 114.10(17) ?
Ru1a Ru2a O4a . . . 146.9(2) ?
Ru1a Ru2a C2a . . . 28.16(15) ?
Ru1a Ru2a C3a . . . 113.3(3) ?
Ru1a Ru2a C4a . . . 146.9(3) ?
Ru1a Ru2a C6a . . . 77.47(17) ?
Ru1a Ru2a C7a . . . 90.8(2) ?
Ru1a Ru2a C8a . . . 110.94(15) ?
Ru1a Ru2a C9a . . . 97.0(2) ?
Ru1a Ru2a C14a . . . 125.17(17) ?
Ru1a Ru2a C15a . . . 143.97(16) ?
Ru1a Ru2a C20a . . . 79.94(13) ?
Ru1a Ru2a C26a . . . 71.14(12) ?
Ru1a Ru2a C27a . . . 89.01(14) ?
Ru1a Ru2a H1a . . . 29(2) ?
Ru1a Ru2a H2a . . . 34.0(3) ?
Ru1a Ru2a H1c9a . . . 82.98 ?
Ru1a Ru2a H1c15a . . . 156.56 ?
Ru1a Ru2a H1c23a . . 1_554 124.44 ?
Ru1a Ru2a H1c39a . . . 59.23 ?
Ru3a Ru2a S1a . . . 54.03(7) ?
Ru3a Ru2a P1a . . . 158.65(6) ?
Ru3a Ru2a O3a . . . 98.93(17) ?
Ru3a Ru2a O4a . . . 93.60(19) ?
Ru3a Ru2a C2a . . . 85.81(15) ?
Ru3a Ru2a C3a . . . 101.0(3) ?
Ru3a Ru2a C4a . . . 93.3(3) ?
Ru3a Ru2a C6a . . . 30.29(19) ?
Ru3a Ru2a C7a . . . 33.3(2) ?
Ru3a Ru2a C8a . . . 134.83(15) ?
Ru3a Ru2a C9a . . . 114.4(2) ?
Ru3a Ru2a C14a . . . 173.45(17) ?
Ru3a Ru2a C15a . . . 152.33(16) ?
Ru3a Ru2a C20a . . . 139.49(13) ?
Ru3a Ru2a C26a . . . 124.70(12) ?
Ru3a Ru2a C27a . . . 131.90(14) ?
Ru3a Ru2a H1a . . . 85.1(19) ?
Ru3a Ru2a H2a . . . 32.7(7) ?
Ru3a Ru2a H1c9a . . . 104.26 ?
Ru3a Ru2a H1c15a . . . 139.58 ?
Ru3a Ru2a H1c23a . . 1_554 67.08 ?
Ru3a Ru2a H1c39a . . . 66.06 ?
S1a Ru2a P1a . . . 104.73(8) ?
S1a Ru2a O3a . . . 152.50(18) ?
S1a Ru2a O4a . . . 96.8(2) ?
S1a Ru2a C2a . . . 54.01(16) ?
S1a Ru2a C3a . . . 154.1(3) ?
S1a Ru2a C4a . . . 96.9(3) ?
S1a Ru2a C6a . . . 84.3(2) ?
S1a Ru2a C7a . . . 60.1(2) ?
S1a Ru2a C8a . . . 85.16(16) ?
S1a Ru2a C9a . . . 64.0(2) ?
S1a Ru2a C14a . . . 130.45(17) ?
S1a Ru2a C15a . . . 143.41(17) ?
S1a Ru2a C20a . . . 94.02(14) ?
S1a Ru2a C26a . . . 113.46(14) ?
S1a Ru2a C27a . . . 134.11(16) ?
S1a Ru2a H1a . . . 78(2) ?
S1a Ru2a H2a . . . 59.7(12) ?
S1a Ru2a H1c9a . . . 51.43 ?
S1a Ru2a H1c15a . . . 143.46 ?
S1a Ru2a H1c23a . . 1_554 109.51 ?
S1a Ru2a H1c39a . . . 102.87 ?
P1a Ru2a O3a . . . 101.95(18) ?
P1a Ru2a O4a . . . 91.1(2) ?
P1a Ru2a C2a . . . 78.11(16) ?
P1a Ru2a C3a . . . 99.8(3) ?
P1a Ru2a C4a . . . 91.5(3) ?
P1a Ru2a C6a . . . 170.5(2) ?
P1a Ru2a C7a . . . 143.0(2) ?
P1a Ru2a C8a . . . 30.16(15) ?
P1a Ru2a C9a . . . 47.6(2) ?
P1a Ru2a C14a . . . 26.78(17) ?
P1a Ru2a C15a . . . 46.71(17) ?
P1a Ru2a C20a . . . 26.46(14) ?
P1a Ru2a C26a . . . 57.59(13) ?
P1a Ru2a C27a . . . 59.13(14) ?
P1a Ru2a H1a . . . 88.3(18) ?
P1a Ru2a H2a . . . 139.1(2) ?
P1a Ru2a H1c9a . . . 55.64 ?
P1a Ru2a H1c15a . . . 58 ?
P1a Ru2a H1c23a . . 1_554 129.75 ?
P1a Ru2a H1c39a . . . 123.65 ?
O3a Ru2a O4a . . . 89.2(2) ?
O3a Ru2a C2a . . . 127.1(2) ?
O3a Ru2a C3a . . . 2.8(3) ?
O3a Ru2a C4a . . . 88.9(4) ?
O3a Ru2a C6a . . . 68.7(3) ?
O3a Ru2a C7a . . . 101.1(3) ?
O3a Ru2a C8a . . . 122.0(2) ?
O3a Ru2a C9a . . . 142.7(3) ?
O3a Ru2a C14a . . . 76.9(2) ?
O3a Ru2a C15a . . . 63.1(2) ?
O3a Ru2a C20a . . . 107.2(2) ?
O3a Ru2a C26a . . . 75.9(2) ?
O3a Ru2a C27a . . . 57.7(2) ?
O3a Ru2a H1a . . . 96(2) ?
O3a Ru2a H2a . . . 95.2(11) ?
O3a Ru2a H1c9a . . . 156.02 ?
O3a Ru2a H1c15a . . . 59.63 ?
O3a Ru2a H1c23a . . 1_554 55.57 ?
O3a Ru2a H1c39a . . . 55.57 ?
O4a Ru2a C2a . . . 143.5(2) ?
O4a Ru2a C3a . . . 90.9(3) ?
O4a Ru2a C4a . . . 0.4(4) ?
O4a Ru2a C6a . . . 90.8(3) ?
O4a Ru2a C7a . . . 60.6(3) ?
O4a Ru2a C8a . . . 70.7(2) ?
O4a Ru2a C9a . . . 73.3(3) ?
O4a Ru2a C14a . . . 81.3(3) ?
O4a Ru2a C15a . . . 66.8(2) ?
O4a Ru2a C20a . . . 116.7(2) ?
O4a Ru2a C26a . . . 140.2(2) ?
O4a Ru2a C27a . . . 123.9(2) ?
O4a Ru2a H1a . . . 175(2) ?
O4a Ru2a H2a . . . 126.2(6) ?
O4a Ru2a H1c9a . . . 83.44 ?
O4a Ru2a H1c15a . . . 55.59 ?
O4a Ru2a H1c23a . . 1_554 49.76 ?
O4a Ru2a H1c39a . . . 132.63 ?
C2a Ru2a C3a . . . 125.1(3) ?
C2a Ru2a C4a . . . 143.8(3) ?
C2a Ru2a C6a . . . 105.6(2) ?
C2a Ru2a C7a . . . 109.6(3) ?
C2a Ru2a C8a . . . 84.0(2) ?
C2a Ru2a C9a . . . 73.8(2) ?
C2a Ru2a C14a . . . 100.7(2) ?
C2a Ru2a C15a . . . 121.7(2) ?
C2a Ru2a C20a . . . 53.8(2) ?
C2a Ru2a C26a . . . 59.49(19) ?
C2a Ru2a C27a . . . 80.1(2) ?
C2a Ru2a H1a . . . 31(2) ?
C2a Ru2a H2a . . . 62.1(4) ?
C2a Ru2a H1c9a . . . 61.57 ?
C2a Ru2a H1c15a . . . 134.61 ?
C2a Ru2a H1c23a . . 1_554 152.14 ?
C2a Ru2a H1c39a . . . 80.07 ?
C3a Ru2a C4a . . . 90.7(4) ?
C3a Ru2a C6a . . . 70.9(3) ?
C3a Ru2a C7a . . . 103.8(4) ?
C3a Ru2a C8a . . . 120.7(3) ?
C3a Ru2a C9a . . . 141.7(3) ?
C3a Ru2a C14a . . . 75.1(3) ?
C3a Ru2a C15a . . . 62.0(3) ?
C3a Ru2a C20a . . . 104.5(3) ?
C3a Ru2a C26a . . . 73.2(3) ?
C3a Ru2a C27a . . . 54.9(3) ?
C3a Ru2a H1a . . . 94(2) ?
C3a Ru2a H2a . . . 95.9(11) ?
C3a Ru2a H1c9a . . . 154.44 ?
C3a Ru2a H1c15a . . . 59.18 ?
C3a Ru2a H1c23a . . 1_554 58.31 ?
C3a Ru2a H1c39a . . . 55.33 ?
C4a Ru2a C6a . . . 90.4(4) ?
C4a Ru2a C7a . . . 60.4(4) ?
C4a Ru2a C8a . . . 71.1(3) ?
C4a Ru2a C9a . . . 73.7(4) ?
C4a Ru2a C14a . . . 81.6(3) ?
C4a Ru2a C15a . . . 66.9(3) ?
C4a Ru2a C20a . . . 117.1(3) ?
C4a Ru2a C26a . . . 140.4(3) ?
C4a Ru2a C27a . . . 124.0(3) ?
C4a Ru2a H1a . . . 175(2) ?
C4a Ru2a H2a . . . 125.9(7) ?
C4a Ru2a H1c9a . . . 83.79 ?
C4a Ru2a H1c15a . . . 55.68 ?
C4a Ru2a H1c23a . . 1_554 49.37 ?
C4a Ru2a H1c39a . . . 132.24 ?
C6a Ru2a C7a . . . 44.6(3) ?
C6a Ru2a C8a . . . 157.4(2) ?
C6a Ru2a C9a . . . 141.7(3) ?
C6a Ru2a C14a . . . 144.9(2) ?
C6a Ru2a C15a . . . 126.3(2) ?
C6a Ru2a C20a . . . 152.4(2) ?
C6a Ru2a C26a . . . 116.3(2) ?
C6a Ru2a C27a . . . 112.4(2) ?
C6a Ru2a H1a . . . 90.7(19) ?
C6a Ru2a H2a . . . 43.5(4) ?
C6a Ru2a H1c9a . . . 133.89 ?
C6a Ru2a H1c15a . . . 116.13 ?
C6a Ru2a H1c23a . . 1_554 47.13 ?
C6a Ru2a H1c39a . . . 49.82 ?
C7a Ru2a C8a . . . 113.0(3) ?
C7a Ru2a C9a . . . 98.4(3) ?
C7a Ru2a C14a . . . 141.9(3) ?
C7a Ru2a C15a . . . 125.2(3) ?
C7a Ru2a C20a . . . 151.6(2) ?
C7a Ru2a C26a . . . 157.7(2) ?
C7a Ru2a C27a . . . 156.1(3) ?
C7a Ru2a H1a . . . 117.6(19) ?
C7a Ru2a H2a . . . 66.0(8) ?
C7a Ru2a H1c9a . . . 95.11 ?
C7a Ru2a H1c15a . . . 112.33 ?
C7a Ru2a H1c23a . . 1_554 49.44 ?
C7a Ru2a H1c39a . . . 93.32 ?
C8a Ru2a C9a . . . 21.2(3) ?
C8a Ru2a C14a . . . 47.2(2) ?
C8a Ru2a C15a . . . 58.9(2) ?
C8a Ru2a C20a . . . 48.5(2) ?
C8a Ru2a C26a . . . 86.28(19) ?
C8a Ru2a C27a . . . 89.2(2) ?
C8a Ru2a H1a . . . 106.7(19) ?
C8a Ru2a H2a . . . 140.9(9) ?
C8a Ru2a H1c9a . . . 34.19 ?
C8a Ru2a H1c15a . . . 64.33 ?
C8a Ru2a H1c23a . . 1_554 119.34 ?
C8a Ru2a H1c39a . . . 152.67 ?
C9a Ru2a C14a . . . 68.2(3) ?
C9a Ru2a C15a . . . 79.7(3) ?
C9a Ru2a C20a . . . 56.8(2) ?
C9a Ru2a C26a . . . 96.7(2) ?
C9a Ru2a C27a . . . 105.3(2) ?
C9a Ru2a H1a . . . 103(2) ?
C9a Ru2a H2a . . . 121.7(10) ?
C9a Ru2a H1c9a . . . 14.41 ?
C9a Ru2a H1c15a . . . 83.64 ?
C9a Ru2a H1c23a . . 1_554 122.32 ?
C9a Ru2a H1c39a . . . 153.68 ?
C14a Ru2a C15a . . . 21.1(2) ?
C14a Ru2a C20a . . . 47.1(2) ?
C14a Ru2a C26a . . . 59.6(2) ?
C14a Ru2a C27a . . . 50.1(2) ?
C14a Ru2a H1a . . . 100.3(19) ?
C14a Ru2a H2a . . . 151.7(9) ?
C14a Ru2a H1c9a . . . 79.4 ?
C14a Ru2a H1c15a . . . 33.87 ?
C14a Ru2a H1c23a . . 1_554 106.38 ?
C14a Ru2a H1c39a . . . 114.51 ?
C15a Ru2a C20a . . . 68.2(2) ?
C15a Ru2a C26a . . . 73.7(2) ?
C15a Ru2a C27a . . . 58.3(2) ?
C15a Ru2a H1a . . . 116(2) ?
C15a Ru2a H2a . . . 156.2(12) ?
C15a Ru2a H1c9a . . . 93.06 ?
C15a Ru2a H1c15a . . . 13.18 ?
C15a Ru2a H1c23a . . 1_554 85.25 ?
C15a Ru2a H1c39a . . . 112.27 ?
C20a Ru2a C26a . . . 39.87(18) ?
C20a Ru2a C27a . . . 51.34(19) ?
C20a Ru2a H1a . . . 62.1(19) ?
C20a Ru2a H2a . . . 112.9(3) ?
C20a Ru2a H1c9a . . . 57.36 ?
C20a Ru2a H1c15a . . . 80.9 ?
C20a Ru2a H1c23a . . 1_554 153.3 ?
C20a Ru2a H1c39a . . . 104.43 ?
C26a Ru2a C27a . . . 20.66(19) ?
C26a Ru2a H1a . . . 43(2) ?
C26a Ru2a H2a . . . 92.2(8) ?
C26a Ru2a H1c9a . . . 95.47 ?
C26a Ru2a H1c15a . . . 85.49 ?
C26a Ru2a H1c23a . . 1_554 131.41 ?
C26a Ru2a H1c39a . . . 66.5 ?
C27a Ru2a H1a . . . 60(2) ?
C27a Ru2a H2a . . . 102.7(10) ?
C27a Ru2a H1c9a . . . 108.55 ?
C27a Ru2a H1c15a . . . 68.42 ?
C27a Ru2a H1c23a . . 1_554 112.79 ?
C27a Ru2a H1c39a . . . 66.28 ?
H1a Ru2a H2a . . . 52.9(19) ?
H1a Ru2a H1c9a . . . 91.87 ?
H1a Ru2a H1c15a . . . 127.91 ?
H1a Ru2a H1c23a . . 1_554 133.63 ?
H1a Ru2a H1c39a . . . 51.3 ?
H2a Ru2a H1c9a . . . 107.55 ?
H2a Ru2a H1c15a . . . 154.59 ?
H2a Ru2a H1c23a . . 1_554 90.45 ?
H2a Ru2a H1c39a . . . 43.9 ?
H1c9a Ru2a H1c15a . . . 97.86 ?
H1c9a Ru2a H1c23a . . 1_554 129.57 ?
H1c9a Ru2a H1c39a . . . 141.35 ?
H1c15a Ru2a H1c23a . . 1_554 72.71 ?
H1c15a Ru2a H1c39a . . . 113.48 ?
H1c23a Ru2a H1c39a 1_554 . . 82.98 ?
Ru1a Ru3a Ru2a . . . 62.11(3) ?
Ru1a Ru3a S1a . . . 52.20(7) ?
Ru1a Ru3a O5a . . . 95.5(2) ?
Ru1a Ru3a O6a . . . 122.4(2) ?
Ru1a Ru3a O7a . . . 145.2(2) ?
Ru1a Ru3a C1a . . . 33.04(15) ?
Ru1a Ru3a C3a . . . 75.82(15) ?
Ru1a Ru3a C4a . . . 92.98(17) ?
Ru1a Ru3a C5a . . . 96.6(4) ?
Ru1a Ru3a C6a . . . 119.5(3) ?
Ru1a Ru3a C7a . . . 144.1(4) ?
Ru1a Ru3a H1a . . . 33.5(10) ?
Ru1a Ru3a H2a . . . 28.0(16) ?
Ru1a Ru3a H1c23a . . 1_554 129.73 ?
Ru1a Ru3a H1c39a . . . 61.09 ?
Ru2a Ru3a S1a . . . 54.08(6) ?
Ru2a Ru3a O5a . . . 153.9(2) ?
Ru2a Ru3a O6a . . . 103.2(2) ?
Ru2a Ru3a O7a . . . 96.3(2) ?
Ru2a Ru3a C1a . . . 93.25(16) ?
Ru2a Ru3a C3a . . . 30.42(15) ?
Ru2a Ru3a C4a . . . 32.90(17) ?
Ru2a Ru3a C5a . . . 155.0(4) ?
Ru2a Ru3a C6a . . . 102.3(4) ?
Ru2a Ru3a C7a . . . 95.1(4) ?
Ru2a Ru3a H1a . . . 30.8(10) ?
Ru2a Ru3a H2a . . . 75.0(16) ?
Ru2a Ru3a H1c23a . . 1_554 71.83 ?
Ru2a Ru3a H1c39a . . . 70.72 ?
S1a Ru3a O5a . . . 102.3(2) ?
S1a Ru3a O6a . . . 157.2(3) ?
S1a Ru3a O7a . . . 93.2(2) ?
S1a Ru3a C1a . . . 61.12(16) ?
S1a Ru3a C3a . . . 84.30(16) ?
S1a Ru3a C4a . . . 63.54(18) ?
S1a Ru3a C5a . . . 103.1(4) ?
S1a Ru3a C6a . . . 156.4(4) ?
S1a Ru3a C7a . . . 92.2(4) ?
S1a Ru3a H1a . . . 54.3(12) ?
S1a Ru3a H2a . . . 80.2(16) ?
S1a Ru3a H1c23a . . 1_554 113.44 ?
S1a Ru3a H1c39a . . . 106.43 ?
O5a Ru3a O6a . . . 100.2(3) ?
O5a Ru3a O7a . . . 96.0(3) ?
O5a Ru3a C1a . . . 62.8(3) ?
O5a Ru3a C3a . . . 162.8(3) ?
O5a Ru3a C4a . . . 152.8(3) ?
O5a Ru3a C5a . . . 1.1(4) ?
O5a Ru3a C6a . . . 100.5(4) ?
O5a Ru3a C7a . . . 96.9(4) ?
O5a Ru3a H1a . . . 129.0(10) ?
O5a Ru3a H2a . . . 91.3(17) ?
O5a Ru3a H1c23a . . 1_554 133.43 ?
O5a Ru3a H1c39a . . . 111.73 ?
O6a Ru3a O7a . . . 87.6(3) ?
O6a Ru3a C1a . . . 129.0(3) ?
O6a Ru3a C3a . . . 73.1(3) ?
O6a Ru3a C4a . . . 96.9(3) ?
O6a Ru3a C5a . . . 99.5(5) ?
O6a Ru3a C6a . . . 2.9(4) ?
O6a Ru3a C7a . . . 88.2(4) ?
O6a Ru3a H1a . . . 107.8(11) ?
O6a Ru3a H2a . . . 96.2(17) ?
O6a Ru3a H1c23a . . 1_554 49.88 ?
O6a Ru3a H1c39a . . . 61.55 ?
O7a Ru3a C1a . . . 138.6(3) ?
O7a Ru3a C3a . . . 99.5(3) ?
O7a Ru3a C4a . . . 63.6(3) ?
O7a Ru3a C5a . . . 95.1(5) ?
O7a Ru3a C6a . . . 90.4(4) ?
O7a Ru3a C7a . . . 1.2(4) ?
O7a Ru3a H1a . . . 126.3(11) ?
O7a Ru3a H2a . . . 171.1(16) ?
O7a Ru3a H1c23a . . 1_554 54.73 ?
O7a Ru3a H1c39a . . . 140.92 ?
C1a Ru3a C3a . . . 108.6(2) ?
C1a Ru3a C4a . . . 120.0(2) ?
C1a Ru3a C5a . . . 63.9(4) ?
C1a Ru3a C6a . . . 126.5(4) ?
C1a Ru3a C7a . . . 138.5(4) ?
C1a Ru3a H1a . . . 66.5(10) ?
C1a Ru3a H2a . . . 42.1(18) ?
C1a Ru3a H1c23a . . 1_554 162.5 ?
C1a Ru3a H1c39a . . . 80.01 ?
C3a Ru3a C4a . . . 44.1(2) ?
C3a Ru3a C5a . . . 163.2(5) ?
C3a Ru3a C6a . . . 72.1(4) ?
C3a Ru3a C7a . . . 98.7(4) ?
C3a Ru3a H1a . . . 43.5(10) ?
C3a Ru3a H2a . . . 74.0(17) ?
C3a Ru3a H1c23a . . 1_554 54 ?
C3a Ru3a H1c39a . . . 51.04 ?
C4a Ru3a C5a . . . 152.6(5) ?
C4a Ru3a C6a . . . 97.7(4) ?
C4a Ru3a C7a . . . 62.5(4) ?
C4a Ru3a H1a . . . 63.6(10) ?
C4a Ru3a H2a . . . 107.8(16) ?
C4a Ru3a H1c23a . . 1_554 50.2 ?
C4a Ru3a H1c39a . . . 95.01 ?
C5a Ru3a C6a . . . 99.8(5) ?
C5a Ru3a C7a . . . 96.1(5) ?
C5a Ru3a H1a . . . 130.1(10) ?
C5a Ru3a H2a . . . 92.2(17) ?
C5a Ru3a H1c23a . . 1_554 132.33 ?
C5a Ru3a H1c39a . . . 112.15 ?
C6a Ru3a C7a . . . 91.0(5) ?
C6a Ru3a H1a . . . 105.6(12) ?
C6a Ru3a H2a . . . 93.3(17) ?
C6a Ru3a H1c23a . . 1_554 51.62 ?
C6a Ru3a H1c39a . . . 58.72 ?
C7a Ru3a H1a . . . 125.1(11) ?
C7a Ru3a H2a . . . 169.9(16) ?
C7a Ru3a H1c23a . . 1_554 54.54 ?
C7a Ru3a H1c39a . . . 140.8 ?
H1a Ru3a H2a . . . 44.8(19) ?
H1a Ru3a H1c23a . . 1_554 96.6 ?
H1a Ru3a H1c39a . . . 53.37 ?
H2a Ru3a H1c23a . . 1_554 122.49 ?
H2a Ru3a H1c39a . . . 38.27 ?
H1c23a Ru3a H1c39a 1_554 . . 86.28 ?
C24a Fe1a C25a . . . 23.3(2) ?
C24a Fe1a C26a . . . 44.3(3) ?
C24a Fe1a C27a . . . 79.3(3) ?
C24a Fe1a C28a . . . 113.7(3) ?
C24a Fe1a C29a . . . 103.1(3) ?
C24a Fe1a C30a . . . 62.5(3) ?
C24a Fe1a C31a . . . 72.0(5) ?
C24a Fe1a C32a . . . 104.7(7) ?
C24a Fe1a C33a . . . 136.5(7) ?
C24a Fe1a C34a . . . 120.2(6) ?
C24a Fe1a C35a . . . 79.7(5) ?
C24a Fe1a C36a . . . 58.0(2) ?
C24a Fe1a C37a . . . 73.0(2) ?
C24a Fe1a H1c24a . . . 15.3 ?
C24a Fe1a H1c27a . . . 80.86 ?
C24a Fe1a H1c28a . . . 128.84 ?
C24a Fe1a H1c29a . . . 113.15 ?
C24a Fe1a H1c31a . . . 57.03 ?
C24a Fe1a H1c32a . . . 102.68 ?
C24a Fe1a H1c33a . . . 151.03 ?
C24a Fe1a H1c34a . . . 124.11 ?
C24a Fe1a H1c35a . . . 68.33 ?
C24a Fe1a H1c36a . . . 43.3 ?
C24a Fe1a H1c37a . . . 88.08 ?
C24a Fe1a H2c37a . . . 68.36 ?
C25a Fe1a C26a . . . 23.5(3) ?
C25a Fe1a C27a . . . 56.0(3) ?
C25a Fe1a C28a . . . 91.5(3) ?
C25a Fe1a C29a . . . 91.1(3) ?
C25a Fe1a C30a . . . 56.0(3) ?
C25a Fe1a C31a . . . 87.4(4) ?
C25a Fe1a C32a . . . 110.2(7) ?
C25a Fe1a C33a . . . 147.5(7) ?
C25a Fe1a C34a . . . 143.4(6) ?
C25a Fe1a C35a . . . 102.4(5) ?
C25a Fe1a C36a . . . 60.2(2) ?
C25a Fe1a C37a . . . 82.2(2) ?
C25a Fe1a H1c24a . . . 37.59 ?
C25a Fe1a H1c27a . . . 59.19 ?
C25a Fe1a H1c28a . . . 105.82 ?
C25a Fe1a H1c29a . . . 105.27 ?
C25a Fe1a H1c31a . . . 70.87 ?
C25a Fe1a H1c32a . . . 101.23 ?
C25a Fe1a H1c33a . . . 153.59 ?
C25a Fe1a H1c34a . . . 146.13 ?
C25a Fe1a H1c35a . . . 91.65 ?
C25a Fe1a H1c36a . . . 49.41 ?
C25a Fe1a H1c37a . . . 95.58 ?
C25a Fe1a H2c37a . . . 82.95 ?
C26a Fe1a C27a . . . 40.4(4) ?
C26a Fe1a C28a . . . 69.3(4) ?
C26a Fe1a C29a . . . 69.3(3) ?
C26a Fe1a C30a . . . 41.4(3) ?
C26a Fe1a C31a . . . 110.4(5) ?
C26a Fe1a C32a . . . 126.0(7) ?
C26a Fe1a C33a . . . 159.6(7) ?
C26a Fe1a C34a . . . 160.1(7) ?
C26a Fe1a C35a . . . 123.6(6) ?
C26a Fe1a C36a . . . 53.4(3) ?
C26a Fe1a C37a . . . 78.4(3) ?
C26a Fe1a H1c24a . . . 55.71 ?
C26a Fe1a H1c27a . . . 50.26 ?
C26a Fe1a H1c28a . . . 84.92 ?
C26a Fe1a H1c29a . . . 84.77 ?
C26a Fe1a H1c31a . . . 93.82 ?
C26a Fe1a H1c32a . . . 112.16 ?
C26a Fe1a H1c33a . . . 151.63 ?
C26a Fe1a H1c34a . . . 150.54 ?
C26a Fe1a H1c35a . . . 109.97 ?
C26a Fe1a H1c36a . . . 49.17 ?
C26a Fe1a H1c37a . . . 87.94 ?
C26a Fe1a H2c37a . . . 85.17 ?
C27a Fe1a C28a . . . 41.1(4) ?
C27a Fe1a C29a . . . 68.3(4) ?
C27a Fe1a C30a . . . 68.5(4) ?
C27a Fe1a C31a . . . 118.8(5) ?
C27a Fe1a C32a . . . 105.3(7) ?
C27a Fe1a C33a . . . 122.6(7) ?
C27a Fe1a C34a . . . 159.3(7) ?
C27a Fe1a C35a . . . 153.3(6) ?
C27a Fe1a C36a . . . 86.3(3) ?
C27a Fe1a C37a . . . 109.5(3) ?
C27a Fe1a H1c24a . . . 93.4 ?
C27a Fe1a H1c27a . . . 16.38 ?
C27a Fe1a H1c28a . . . 51.4 ?
C27a Fe1a H1c29a . . . 83.77 ?
C27a Fe1a H1c31a . . . 106.01 ?
C27a Fe1a H1c32a . . . 87.59 ?
C27a Fe1a H1c33a . . . 111.28 ?
C27a Fe1a H1c34a . . . 154.2 ?
C27a Fe1a H1c35a . . . 147.48 ?
C27a Fe1a H1c36a . . . 87.38 ?
C27a Fe1a H1c37a . . . 112.01 ?
C27a Fe1a H2c37a . . . 121.1 ?
C28a Fe1a C29a . . . 40.6(4) ?
C28a Fe1a C30a . . . 69.1(4) ?
C28a Fe1a C31a . . . 150.0(6) ?
C28a Fe1a C32a . . . 114.9(7) ?
C28a Fe1a C33a . . . 104.7(7) ?
C28a Fe1a C34a . . . 124.2(7) ?
C28a Fe1a C35a . . . 165.3(6) ?
C28a Fe1a C36a . . . 86.5(3) ?
C28a Fe1a C37a . . . 98.0(3) ?
C28a Fe1a H1c24a . . . 123.74 ?
C28a Fe1a H1c27a . . . 50.72 ?
C28a Fe1a H1c28a . . . 16.81 ?
C28a Fe1a H1c29a . . . 50.47 ?
C28a Fe1a H1c31a . . . 144.03 ?
C28a Fe1a H1c32a . . . 100.9 ?
C28a Fe1a H1c33a . . . 88.74 ?
C28a Fe1a H1c34a . . . 113.35 ?
C28a Fe1a H1c35a . . . 161.11 ?
C28a Fe1a H1c36a . . . 97.21 ?
C28a Fe1a H1c37a . . . 90.59 ?
C28a Fe1a H2c37a . . . 113.23 ?
C29a Fe1a C30a . . . 41.1(3) ?
C29a Fe1a C31a . . . 169.3(6) ?
C29a Fe1a C32a . . . 149.6(8) ?
C29a Fe1a C33a . . . 119.5(7) ?
C29a Fe1a C34a . . . 110.3(7) ?
C29a Fe1a C35a . . . 133.0(6) ?
C29a Fe1a C36a . . . 52.4(3) ?
C29a Fe1a C37a . . . 57.8(3) ?
C29a Fe1a H1c24a . . . 103.33 ?
C29a Fe1a H1c27a . . . 83.53 ?
C29a Fe1a H1c28a . . . 50.97 ?
C29a Fe1a H1c29a . . . 16.53 ?
C29a Fe1a H1c31a . . . 160.08 ?
C29a Fe1a H1c32a . . . 140.31 ?
C29a Fe1a H1c33a . . . 105.86 ?
C29a Fe1a H1c34a . . . 93.51 ?
C29a Fe1a H1c35a . . . 120.69 ?
C29a Fe1a H1c36a . . . 66.78 ?
C29a Fe1a H1c37a . . . 50.21 ?
C29a Fe1a H2c37a . . . 72.87 ?
C30a Fe1a C31a . . . 131.8(5) ?
C30a Fe1a C32a . . . 166.2(8) ?
C30a Fe1a C33a . . . 156.3(7) ?
C30a Fe1a C34a . . . 125.1(7) ?
C30a Fe1a C35a . . . 114.9(6) ?
C30a Fe1a C36a . . . 18.9(3) ?
C30a Fe1a C37a . . . 41.2(3) ?
C30a Fe1a H1c24a . . . 62.54 ?
C30a Fe1a H1c27a . . . 83.82 ?
C30a Fe1a H1c28a . . . 84.8 ?
C30a Fe1a H1c29a . . . 51.08 ?
C30a Fe1a H1c31a . . . 119.04 ?
C30a Fe1a H1c32a . . . 153.32 ?
C30a Fe1a H1c33a . . . 146.19 ?
C30a Fe1a H1c34a . . . 110.26 ?
C30a Fe1a H1c35a . . . 97.55 ?
C30a Fe1a H1c36a . . . 28.32 ?
C30a Fe1a H1c37a . . . 47.29 ?
C30a Fe1a H2c37a . . . 53.2 ?
C31a Fe1a C32a . . . 39.4(9) ?
C31a Fe1a C33a . . . 64.6(8) ?
C31a Fe1a C34a . . . 66.1(7) ?
C31a Fe1a C35a . . . 37.7(7) ?
C31a Fe1a C36a . . . 118.3(5) ?
C31a Fe1a C37a . . . 111.5(6) ?
C31a Fe1a H1c24a . . . 69.33 ?
C31a Fe1a H1c27a . . . 104.63 ?
C31a Fe1a H1c28a . . . 139.49 ?
C31a Fe1a H1c29a . . . 157.26 ?
C31a Fe1a H1c31a . . . 16.6 ?
C31a Fe1a H1c32a . . . 50.23 ?
C31a Fe1a H1c33a . . . 79.51 ?
C31a Fe1a H1c34a . . . 82.04 ?
C31a Fe1a H1c35a . . . 48.85 ?
C31a Fe1a H1c36a . . . 104.58 ?
C31a Fe1a H1c37a . . . 119.42 ?
C31a Fe1a H2c37a . . . 96.43 ?
C32a Fe1a C33a . . . 37.4(10) ?
C32a Fe1a C34a . . . 64.8(9) ?
C32a Fe1a C35a . . . 64.8(8) ?
C32a Fe1a C36a . . . 157.6(7) ?
C32a Fe1a C37a . . . 143.8(7) ?
C32a Fe1a H1c24a . . . 106.73 ?
C32a Fe1a H1c27a . . . 89.05 ?
C32a Fe1a H1c28a . . . 100.99 ?
C32a Fe1a H1c29a . . . 142.11 ?
C32a Fe1a H1c31a . . . 49.54 ?
C32a Fe1a H1c32a . . . 17.7 ?
C32a Fe1a H1c33a . . . 47.08 ?
C32a Fe1a H1c34a . . . 80.84 ?
C32a Fe1a H1c35a . . . 81.32 ?
C32a Fe1a H1c36a . . . 143.6 ?
C32a Fe1a H1c37a . . . 142.27 ?
C32a Fe1a H2c37a . . . 129.4 ?
C33a Fe1a C34a . . . 38.7(9) ?
C33a Fe1a C35a . . . 65.7(8) ?
C33a Fe1a C36a . . . 146.9(7) ?
C33a Fe1a C37a . . . 122.0(7) ?
C33a Fe1a H1c24a . . . 131.02 ?
C33a Fe1a H1c27a . . . 110.42 ?
C33a Fe1a H1c28a . . . 87.86 ?
C33a Fe1a H1c29a . . . 106.74 ?
C33a Fe1a H1c31a . . . 79.94 ?
C33a Fe1a H1c32a . . . 48.62 ?
C33a Fe1a H1c33a . . . 16.05 ?
C33a Fe1a H1c34a . . . 49.82 ?
C33a Fe1a H1c35a . . . 82.1 ?
C33a Fe1a H1c36a . . . 149.95 ?
C33a Fe1a H1c37a . . . 111.93 ?
C33a Fe1a H2c37a . . . 114.62 ?
C34a Fe1a C35a . . . 41.4(8) ?
C34a Fe1a C36a . . . 109.6(7) ?
C34a Fe1a C37a . . . 84.8(7) ?
C34a Fe1a H1c24a . . . 106.76 ?
C34a Fe1a H1c27a . . . 149.08 ?
C34a Fe1a H1c28a . . . 110.69 ?
C34a Fe1a H1c29a . . . 93.76 ?
C34a Fe1a H1c31a . . . 81.84 ?
C34a Fe1a H1c32a . . . 81.32 ?
C34a Fe1a H1c33a . . . 48.3 ?
C34a Fe1a H1c34a . . . 17.08 ?
C34a Fe1a H1c35a . . . 52.08 ?
C34a Fe1a H1c36a . . . 111.5 ?
C34a Fe1a H1c37a . . . 77.98 ?
C34a Fe1a H2c37a . . . 76 ?
C35a Fe1a C36a . . . 96.2(5) ?
C35a Fe1a C37a . . . 79.5(5) ?
C35a Fe1a H1c24a . . . 68.03 ?
C35a Fe1a H1c27a . . . 141.76 ?
C35a Fe1a H1c28a . . . 151.45 ?
C35a Fe1a H1c29a . . . 119.8 ?
C35a Fe1a H1c31a . . . 48.06 ?
C35a Fe1a H1c32a . . . 81.22 ?
C35a Fe1a H1c33a . . . 80.93 ?
C35a Fe1a H1c34a . . . 52.02 ?
C35a Fe1a H1c35a . . . 17.45 ?
C35a Fe1a H1c36a . . . 88.45 ?
C35a Fe1a H1c37a . . . 83.44 ?
C35a Fe1a H2c37a . . . 64.62 ?
C36a Fe1a C37a . . . 25.0(2) ?
C36a Fe1a H1c24a . . . 52.63 ?
C36a Fe1a H1c27a . . . 100.79 ?
C36a Fe1a H1c28a . . . 101.17 ?
C36a Fe1a H1c29a . . . 56.79 ?
C36a Fe1a H1c31a . . . 109.24 ?
C36a Fe1a H1c32a . . . 160.49 ?
C36a Fe1a H1c33a . . . 146.03 ?
C36a Fe1a H1c34a . . . 97.12 ?
C36a Fe1a H1c35a . . . 78.93 ?
C36a Fe1a H1c36a . . . 15.21 ?
C36a Fe1a H1c37a . . . 35.75 ?
C36a Fe1a H2c37a . . . 34.82 ?
C37a Fe1a H1c24a . . . 62.11 ?
C37a Fe1a H1c27a . . . 124.97 ?
C37a Fe1a H1c28a . . . 108.19 ?
C37a Fe1a H1c29a . . . 53.45 ?
C37a Fe1a H1c31a . . . 109.75 ?
C37a Fe1a H1c32a . . . 160.66 ?
C37a Fe1a H1c33a . . . 123.92 ?
C37a Fe1a H1c34a . . . 72.19 ?
C37a Fe1a H1c35a . . . 64.01 ?
C37a Fe1a H1c36a . . . 32.77 ?
C37a Fe1a H1c37a . . . 15.18 ?
C37a Fe1a H2c37a . . . 15.22 ?
H1c24a Fe1a H1c27a . . . 96.07 ?
H1c24a Fe1a H1c28a . . . 140.2 ?
H1c24a Fe1a H1c29a . . . 109.39 ?
H1c24a Fe1a H1c31a . . . 57.19 ?
H1c24a Fe1a H1c32a . . . 109.38 ?
H1c24a Fe1a H1c33a . . . 147.07 ?
H1c24a Fe1a H1c34a . . . 109.05 ?
H1c24a Fe1a H1c35a . . . 54.72 ?
H1c24a Fe1a H1c36a . . . 37.45 ?
H1c24a Fe1a H1c37a . . . 77.23 ?
H1c24a Fe1a H2c37a . . . 55 ?
H1c27a Fe1a H1c28a . . . 56.02 ?
H1c27a Fe1a H1c29a . . . 98.09 ?
H1c27a Fe1a H1c31a . . . 93.84 ?
H1c27a Fe1a H1c32a . . . 71.43 ?
H1c27a Fe1a H1c33a . . . 102 ?
H1c27a Fe1a H1c34a . . . 154.67 ?
H1c27a Fe1a H1c35a . . . 143.87 ?
H1c27a Fe1a H1c36a . . . 99.33 ?
H1c27a Fe1a H1c37a . . . 128.37 ?
H1c27a Fe1a H2c37a . . . 134.9 ?
H1c28a Fe1a H1c29a . . . 55.8 ?
H1c28a Fe1a H1c31a . . . 140.94 ?
H1c28a Fe1a H1c32a . . . 89.35 ?
H1c28a Fe1a H1c33a . . . 71.98 ?
H1c28a Fe1a H1c34a . . . 103.04 ?
H1c28a Fe1a H1c35a . . . 160.05 ?
H1c28a Fe1a H1c36a . . . 113.12 ?
H1c28a Fe1a H1c37a . . . 97.67 ?
H1c28a Fe1a H2c37a . . . 122.75 ?
H1c29a Fe1a H1c31a . . . 163.11 ?
H1c29a Fe1a H1c32a . . . 140.67 ?
H1c29a Fe1a H1c33a . . . 95.15 ?
H1c29a Fe1a H1c34a . . . 77 ?
H1c29a Fe1a H1c35a . . . 110.84 ?
H1c29a Fe1a H1c36a . . . 71.99 ?
H1c29a Fe1a H1c37a . . . 41.87 ?
H1c29a Fe1a H2c37a . . . 67.2 ?
H1c31a Fe1a H1c32a . . . 55.03 ?
H1c31a Fe1a H1c33a . . . 94.02 ?
H1c31a Fe1a H1c34a . . . 97.01 ?
H1c31a Fe1a H1c35a . . . 53.88 ?
H1c31a Fe1a H1c36a . . . 94.35 ?
H1c31a Fe1a H1c37a . . . 121.33 ?
H1c31a Fe1a H2c37a . . . 95.91 ?
H1c32a Fe1a H1c33a . . . 52.97 ?
H1c32a Fe1a H1c34a . . . 96.42 ?
H1c32a Fe1a H1c35a . . . 96.75 ?
H1c32a Fe1a H1c36a . . . 145.91 ?
H1c32a Fe1a H1c37a . . . 159.29 ?
H1c32a Fe1a H2c37a . . . 145.57 ?
H1c33a Fe1a H1c34a . . . 54.54 ?
H1c33a Fe1a H1c35a . . . 96.62 ?
H1c33a Fe1a H1c36a . . . 156.47 ?
H1c33a Fe1a H1c37a . . . 110.82 ?
H1c33a Fe1a H2c37a . . . 121 ?
H1c34a Fe1a H1c35a . . . 57.49 ?
H1c34a Fe1a H1c36a . . . 102.57 ?
H1c34a Fe1a H1c37a . . . 63.06 ?
H1c34a Fe1a H2c37a . . . 66.55 ?
H1c35a Fe1a H1c36a . . . 71.07 ?
H1c35a Fe1a H1c37a . . . 70.57 ?
H1c35a Fe1a H2c37a . . . 48.82 ?
H1c36a Fe1a H1c37a . . . 46.69 ?
H1c36a Fe1a H2c37a . . . 36.11 ?
H1c37a Fe1a H2c37a . . . 25.75 ?
Ru2b Ru1b Ru3b . . . 56.03(2) ?
Ru2b Ru1b S1b . . . 51.43(6) ?
Ru2b Ru1b P2b . . . 120.21(6) ?
Ru2b Ru1b O1b . . . 141.62(17) ?
Ru2b Ru1b O2b . . . 103.2(2) ?
Ru2b Ru1b C1b . . . 142.2(3) ?
Ru2b Ru1b C2b . . . 101.9(3) ?
Ru2b Ru1b C6b . . . 85.0(2) ?
Ru2b Ru1b C30b . . . 78.13(13) ?
Ru2b Ru1b C36b . . . 101.18(13) ?
Ru2b Ru1b C38b . . . 110.48(13) ?
Ru2b Ru1b C39b . . . 92.67(13) ?
Ru2b Ru1b C46b . . . 148.43(13) ?
Ru2b Ru1b F3b . . 1_556 108.7(2) ?
Ru2b Ru1b H1b . . . 37(2) ?
Ru2b Ru1b H2b . . . 81.6(16) ?
Ru2b Ru1b H1c36b . . . 103.94 ?
Ru2b Ru1b H1c39b . . . 80.2 ?
Ru2b Ru1b H1c47b . . . 153.78 ?
Ru3b Ru1b S1b . . . 51.88(6) ?
Ru3b Ru1b P2b . . . 124.78(6) ?
Ru3b Ru1b O1b . . . 92.46(18) ?
Ru3b Ru1b O2b . . . 144.4(2) ?
Ru3b Ru1b C1b . . . 93.1(3) ?
Ru3b Ru1b C2b . . . 143.9(3) ?
Ru3b Ru1b C6b . . . 29.6(2) ?
Ru3b Ru1b C30b . . . 115.55(12) ?
Ru3b Ru1b C36b . . . 133.15(14) ?
Ru3b Ru1b C38b . . . 99.36(12) ?
Ru3b Ru1b C39b . . . 81.10(13) ?
Ru3b Ru1b C46b . . . 138.70(13) ?
Ru3b Ru1b F3b . . 1_556 97.6(3) ?
Ru3b Ru1b H1b . . . 83(2) ?
Ru3b Ru1b H2b . . . 36.2(14) ?
Ru3b Ru1b H1c36b . . . 146.45 ?
Ru3b Ru1b H1c39b . . . 71.36 ?
Ru3b Ru1b H1c47b . . . 109.51 ?
S1b Ru1b P2b . . . 171.62(8) ?
S1b Ru1b O1b . . . 92.92(17) ?
S1b Ru1b O2b . . . 92.5(2) ?
S1b Ru1b C1b . . . 93.4(3) ?
S1b Ru1b C2b . . . 92.1(3) ?
S1b Ru1b C6b . . . 62.59(19) ?
S1b Ru1b C30b . . . 126.89(14) ?
S1b Ru1b C36b . . . 147.07(14) ?
S1b Ru1b C38b . . . 150.59(13) ?
S1b Ru1b C39b . . . 130.69(14) ?
S1b Ru1b C46b . . . 157.96(15) ?
S1b Ru1b F3b . . 1_556 60.6(2) ?
S1b Ru1b H1b . . . 87(2) ?
S1b Ru1b H2b . . . 87.4(13) ?
S1b Ru1b H1c36b . . . 140.01 ?
S1b Ru1b H1c39b . . . 118.69 ?
S1b Ru1b H1c47b . . . 140.67 ?
P2b Ru1b O1b . . . 94.96(17) ?
P2b Ru1b O2b . . . 90.23(19) ?
P2b Ru1b C1b . . . 94.5(3) ?
P2b Ru1b C2b . . . 90.4(3) ?
P2b Ru1b C6b . . . 118.91(18) ?
P2b Ru1b C30b . . . 45.69(14) ?
P2b Ru1b C36b . . . 27.39(14) ?
P2b Ru1b C38b . . . 25.54(13) ?
P2b Ru1b C39b . . . 44.09(14) ?
P2b Ru1b C46b . . . 30.16(14) ?
P2b Ru1b F3b . . 1_556 127.3(2) ?
P2b Ru1b H1b . . . 85(2) ?
P2b Ru1b H2b . . . 90.7(13) ?
P2b Ru1b H1c36b . . . 37.26 ?
P2b Ru1b H1c39b . . . 55.31 ?
P2b Ru1b H1c47b . . . 46.22 ?
O1b Ru1b O2b . . . 90.6(3) ?
O1b Ru1b C1b . . . 0.6(4) ?
O1b Ru1b C2b . . . 91.9(3) ?
O1b Ru1b C6b . . . 63.2(3) ?
O1b Ru1b C30b . . . 139.7(2) ?
O1b Ru1b C36b . . . 117.0(2) ?
O1b Ru1b C38b . . . 94.6(2) ?
O1b Ru1b C39b . . . 104.4(2) ?
O1b Ru1b C46b . . . 69.6(2) ?
O1b Ru1b F3b . . 1_556 49.1(3) ?
O1b Ru1b H1b . . . 175(2) ?
O1b Ru1b H2b . . . 83.3(14) ?
O1b Ru1b H1c36b . . . 113.85 ?
O1b Ru1b H1c39b . . . 112.43 ?
O1b Ru1b H1c47b . . . 50 ?
O2b Ru1b C1b . . . 90.2(4) ?
O2b Ru1b C2b . . . 1.3(4) ?
O2b Ru1b C6b . . . 140.9(2) ?
O2b Ru1b C30b . . . 82.8(2) ?
O2b Ru1b C36b . . . 74.9(2) ?
O2b Ru1b C38b . . . 115.8(2) ?
O2b Ru1b C39b . . . 132.2(2) ?
O2b Ru1b C46b . . . 74.9(2) ?
O2b Ru1b F3b . . 1_556 59.1(3) ?
O2b Ru1b H1b . . . 95(2) ?
O2b Ru1b H2b . . . 173.9(14) ?
O2b Ru1b H1c36b . . . 59.76 ?
O2b Ru1b H1c39b . . . 138.6 ?
O2b Ru1b H1c47b . . . 99.49 ?
C1b Ru1b C2b . . . 91.4(4) ?
C1b Ru1b C6b . . . 63.9(4) ?
C1b Ru1b C30b . . . 139.2(3) ?
C1b Ru1b C36b . . . 116.5(3) ?
C1b Ru1b C38b . . . 94.4(3) ?
C1b Ru1b C39b . . . 104.4(3) ?
C1b Ru1b C46b . . . 69.1(3) ?
C1b Ru1b F3b . . 1_556 49.1(3) ?
C1b Ru1b H1b . . . 175(2) ?
C1b Ru1b H2b . . . 83.7(15) ?
C1b Ru1b H1c36b . . . 113.23 ?
C1b Ru1b H1c39b . . . 112.55 ?
C1b Ru1b H1c47b . . . 49.66 ?
C2b Ru1b C6b . . . 141.6(3) ?
C2b Ru1b C30b . . . 82.0(3) ?
C2b Ru1b C36b . . . 74.5(3) ?
C2b Ru1b C38b . . . 115.9(3) ?
C2b Ru1b C39b . . . 132.0(3) ?
C2b Ru1b C46b . . . 75.7(3) ?
C2b Ru1b F3b . . 1_556 59.9(4) ?
C2b Ru1b H1b . . . 94(2) ?
C2b Ru1b H2b . . . 175.1(14) ?
C2b Ru1b H1c36b . . . 59.44 ?
C2b Ru1b H1c39b . . . 138.07 ?
C2b Ru1b H1c47b . . . 100.56 ?
C6b Ru1b C30b . . . 136.05(19) ?
C6b Ru1b C36b . . . 141.8(2) ?
C6b Ru1b C38b . . . 95.9(2) ?
C6b Ru1b C39b . . . 84.6(2) ?
C6b Ru1b C46b . . . 116.8(2) ?
C6b Ru1b F3b . . 1_556 81.9(3) ?
C6b Ru1b H1b . . . 112(2) ?
C6b Ru1b H2b . . . 34.7(10) ?
C6b Ru1b H1c36b . . . 155.78 ?
C6b Ru1b H1c39b . . . 80.25 ?
C6b Ru1b H1c47b . . . 85.76 ?
C30b Ru1b C36b . . . 23.21(18) ?
C30b Ru1b C38b . . . 54.60(17) ?
C30b Ru1b C39b . . . 56.46(18) ?
C30b Ru1b C46b . . . 70.34(18) ?
C30b Ru1b F3b . . 1_556 141.9(3) ?
C30b Ru1b H1b . . . 41(2) ?
C30b Ru1b H2b . . . 102.1(10) ?
C30b Ru1b H1c36b . . . 31.34 ?
C30b Ru1b H1c39b . . . 57.15 ?
C30b Ru1b H1c47b . . . 91.88 ?
C36b Ru1b C38b . . . 46.42(18) ?
C36b Ru1b C39b . . . 57.73(19) ?
C36b Ru1b C46b . . . 47.44(19) ?
C36b Ru1b F3b . . 1_556 129.2(3) ?
C36b Ru1b H1b . . . 64(2) ?
C36b Ru1b H2b . . . 108.3(11) ?
C36b Ru1b H1c36b . . . 15.11 ?
C36b Ru1b H1c39b . . . 64.14 ?
C36b Ru1b H1c47b . . . 72.14 ?
C38b Ru1b C39b . . . 20.39(18) ?
C38b Ru1b C46b . . . 48.39(18) ?
C38b Ru1b F3b . . 1_556 140.4(2) ?
C38b Ru1b H1b . . . 83(2) ?
C38b Ru1b H2b . . . 65.4(12) ?
C38b Ru1b H1c36b . . . 59.89 ?
C38b Ru1b H1c39b . . . 33.07 ?
C38b Ru1b H1c47b . . . 46.38 ?
C39b Ru1b C46b . . . 68.76(19) ?
C39b Ru1b F3b . . 1_556 153.4(2) ?
C39b Ru1b H1b . . . 72(2) ?
C39b Ru1b H2b . . . 50.6(11) ?
C39b Ru1b H1c36b . . . 72.71 ?
C39b Ru1b H1c39b . . . 12.91 ?
C39b Ru1b H1c47b . . . 62.04 ?
C46b Ru1b F3b . . 1_556 97.4(3) ?
C46b Ru1b H1b . . . 112(2) ?
C46b Ru1b H2b . . . 103.1(15) ?
C46b Ru1b H1c36b . . . 47.16 ?
C46b Ru1b H1c39b . . . 81.44 ?
C46b Ru1b H1c47b . . . 31.06 ?
F3b Ru1b H1b 1_556 . . 135(2) ?
F3b Ru1b H2b 1_556 . . 115.8(11) ?
F3b Ru1b H1c36b 1_556 . . 115.17 ?
F3b Ru1b H1c39b 1_556 . . 159.25 ?
F3b Ru1b H1c47b 1_556 . . 94.15 ?
H1b Ru1b H2b . . . 91(2) ?
H1b Ru1b H1c36b . . . 69.01 ?
H1b Ru1b H1c39b . . . 63.01 ?
H1b Ru1b H1c47b . . . 128.44 ?
H2b Ru1b H1c36b . . . 123.28 ?
H2b Ru1b H1c39b . . . 45.54 ?
H2b Ru1b H1c47b . . . 76.88 ?
H1c36b Ru1b H1c39b . . . 79.21 ?
H1c36b Ru1b H1c47b . . . 76.37 ?
H1c39b Ru1b H1c47b . . . 74.07 ?
Ru1b Ru2b Ru3b . . . 61.67(2) ?
Ru1b Ru2b S1b . . . 51.53(5) ?
Ru1b Ru2b P1b . . . 104.92(6) ?
Ru1b Ru2b O3b . . . 114.1(2) ?
Ru1b Ru2b O4b . . . 147.3(2) ?
Ru1b Ru2b C2b . . . 28.98(14) ?
Ru1b Ru2b C3b . . . 112.7(3) ?
Ru1b Ru2b C4b . . . 147.4(3) ?
Ru1b Ru2b C5b . . . 77.8(2) ?
Ru1b Ru2b C7b . . . 91.8(3) ?
Ru1b Ru2b C8b . . . 107.17(18) ?
Ru1b Ru2b C9b . . . 89.83(18) ?
Ru1b Ru2b C14b . . . 126.08(15) ?
Ru1b Ru2b C15b . . . 143.65(17) ?
Ru1b Ru2b C20b . . . 80.57(13) ?
Ru1b Ru2b C26b . . . 73.38(14) ?
Ru1b Ru2b C27b . . . 92.56(17) ?
Ru1b Ru2b H1b . . . 31.9(18) ?
Ru1b Ru2b H2b . . . 34.5(6) ?
Ru1b Ru2b H1c9b . . . 75.37 ?
Ru1b Ru2b H1c15b . . . 154.22 ?
Ru3b Ru2b S1b . . . 54.47(6) ?
Ru3b Ru2b P1b . . . 159.50(6) ?
Ru3b Ru2b O3b . . . 95.09(18) ?
Ru3b Ru2b O4b . . . 95.71(19) ?
Ru3b Ru2b C2b . . . 87.08(15) ?
Ru3b Ru2b C3b . . . 96.8(3) ?
Ru3b Ru2b C4b . . . 96.2(3) ?
Ru3b Ru2b C5b . . . 31.85(18) ?
Ru3b Ru2b C7b . . . 32.9(3) ?
Ru3b Ru2b C8b . . . 134.15(18) ?
Ru3b Ru2b C9b . . . 114.76(18) ?
Ru3b Ru2b C14b . . . 172.12(16) ?
Ru3b Ru2b C15b . . . 151.61(18) ?
Ru3b Ru2b C20b . . . 141.47(13) ?
Ru3b Ru2b C26b . . . 125.04(14) ?
Ru3b Ru2b C27b . . . 132.12(16) ?
Ru3b Ru2b H1b . . . 84.6(18) ?
Ru3b Ru2b H2b . . . 33.7(4) ?
Ru3b Ru2b H1c9b . . . 106.88 ?
Ru3b Ru2b H1c15b . . . 139.01 ?
S1b Ru2b P1b . . . 105.21(8) ?
S1b Ru2b O3b . . . 149.3(2) ?
S1b Ru2b O4b . . . 96.5(2) ?
S1b Ru2b C2b . . . 53.88(15) ?
S1b Ru2b C3b . . . 150.6(3) ?
S1b Ru2b C4b . . . 96.5(3) ?
S1b Ru2b C5b . . . 86.25(19) ?
S1b Ru2b C7b . . . 62.4(3) ?
S1b Ru2b C8b . . . 83.03(19) ?
S1b Ru2b C9b . . . 61.79(19) ?
S1b Ru2b C14b . . . 130.18(18) ?
S1b Ru2b C15b . . . 144.27(19) ?
S1b Ru2b C20b . . . 96.81(15) ?
S1b Ru2b C26b . . . 116.92(14) ?
S1b Ru2b C27b . . . 138.35(17) ?
S1b Ru2b H1b . . . 82.4(18) ?
S1b Ru2b H2b . . . 60.9(7) ?
S1b Ru2b H1c9b . . . 52.42 ?
S1b Ru2b H1c15b . . . 147.29 ?
P1b Ru2b O3b . . . 104.91(19) ?
P1b Ru2b O4b . . . 88.9(2) ?
P1b Ru2b C2b . . . 76.84(16) ?
P1b Ru2b C3b . . . 103.0(3) ?
P1b Ru2b C4b . . . 88.4(3) ?
P1b Ru2b C5b . . . 167.37(18) ?
P1b Ru2b C7b . . . 145.6(3) ?
P1b Ru2b C8b . . . 30.64(18) ?
P1b Ru2b C9b . . . 46.72(19) ?
P1b Ru2b C14b . . . 26.78(17) ?
P1b Ru2b C15b . . . 47.10(19) ?
P1b Ru2b C20b . . . 25.88(14) ?
P1b Ru2b C26b . . . 58.10(14) ?
P1b Ru2b C27b . . . 59.56(16) ?
P1b Ru2b H1b . . . 90.3(18) ?
P1b Ru2b H2b . . . 138.6(5) ?
P1b Ru2b H1c9b . . . 52.97 ?
P1b Ru2b H1c15b . . . 59.1 ?
O3b Ru2b O4b . . . 89.7(3) ?
O3b Ru2b C2b . . . 129.4(2) ?
O3b Ru2b C3b . . . 3.0(3) ?
O3b Ru2b C4b . . . 90.1(4) ?
O3b Ru2b C5b . . . 63.2(3) ?
O3b Ru2b C7b . . . 94.8(3) ?
O3b Ru2b C8b . . . 127.1(3) ?
O3b Ru2b C9b . . . 148.6(3) ?
O3b Ru2b C14b . . . 80.5(3) ?
O3b Ru2b C15b . . . 65.0(3) ?
O3b Ru2b C20b . . . 107.9(2) ?
O3b Ru2b C26b . . . 75.2(2) ?
O3b Ru2b C27b . . . 57.3(2) ?
O3b Ru2b H1b . . . 91.7(18) ?
O3b Ru2b H2b . . . 92.1(7) ?
O3b Ru2b H1c9b . . . 157.85 ?
O3b Ru2b H1c15b . . . 58.2 ?
O4b Ru2b C2b . . . 140.5(3) ?
O4b Ru2b C3b . . . 92.0(4) ?
O4b Ru2b C4b . . . 0.6(4) ?
O4b Ru2b C5b . . . 95.1(3) ?
O4b Ru2b C7b . . . 62.8(3) ?
O4b Ru2b C8b . . . 70.5(3) ?
O4b Ru2b C9b . . . 78.3(3) ?
O4b Ru2b C14b . . . 77.8(2) ?
O4b Ru2b C15b . . . 65.8(3) ?
O4b Ru2b C20b . . . 114.4(2) ?
O4b Ru2b C26b . . . 137.1(2) ?
O4b Ru2b C27b . . . 119.8(3) ?
O4b Ru2b H1b . . . 178.5(18) ?
O4b Ru2b H2b . . . 129.3(5) ?
O4b Ru2b H1c9b . . . 90.89 ?
O4b Ru2b H1c15b . . . 57.55 ?
C2b Ru2b C3b . . . 126.9(3) ?
C2b Ru2b C4b . . . 140.1(4) ?
C2b Ru2b C5b . . . 106.8(3) ?
C2b Ru2b C7b . . . 111.8(3) ?
C2b Ru2b C8b . . . 79.4(2) ?
C2b Ru2b C9b . . . 65.1(2) ?
C2b Ru2b C14b . . . 100.8(2) ?
C2b Ru2b C15b . . . 121.0(2) ?
C2b Ru2b C20b . . . 54.4(2) ?
C2b Ru2b C26b . . . 63.05(19) ?
C2b Ru2b C27b . . . 84.5(2) ?
C2b Ru2b H1b . . . 38.0(18) ?
C2b Ru2b H2b . . . 63.5(6) ?
C2b Ru2b H1c9b . . . 51.12 ?
C2b Ru2b H1c15b . . . 133.67 ?
C3b Ru2b C4b . . . 92.3(5) ?
C3b Ru2b C5b . . . 64.9(3) ?
C3b Ru2b C7b . . . 97.6(4) ?
C3b Ru2b C8b . . . 126.3(3) ?
C3b Ru2b C9b . . . 147.6(3) ?
C3b Ru2b C14b . . . 79.1(3) ?
C3b Ru2b C15b . . . 64.3(3) ?
C3b Ru2b C20b . . . 105.1(3) ?
C3b Ru2b C26b . . . 72.2(3) ?
C3b Ru2b C27b . . . 54.4(3) ?
C3b Ru2b H1b . . . 89.4(18) ?
C3b Ru2b H2b . . . 92.1(8) ?
C3b Ru2b H1c9b . . . 155.76 ?
C3b Ru2b H1c15b . . . 58.19 ?
C4b Ru2b C5b . . . 95.7(4) ?
C4b Ru2b C7b . . . 63.3(4) ?
C4b Ru2b C8b . . . 69.9(4) ?
C4b Ru2b C9b . . . 77.7(4) ?
C4b Ru2b C14b . . . 77.4(3) ?
C4b Ru2b C15b . . . 65.5(4) ?
C4b Ru2b C20b . . . 113.9(3) ?
C4b Ru2b C26b . . . 136.8(3) ?
C4b Ru2b C27b . . . 119.6(4) ?
C4b Ru2b H1b . . . 178.0(18) ?
C4b Ru2b H2b . . . 129.8(5) ?
C4b Ru2b H1c9b . . . 90.4 ?
C4b Ru2b H1c15b . . . 57.38 ?
C5b Ru2b C7b . . . 45.0(3) ?
C5b Ru2b C8b . . . 160.8(3) ?
C5b Ru2b C9b . . . 145.9(2) ?
C5b Ru2b C14b . . . 143.2(3) ?
C5b Ru2b C15b . . . 124.4(3) ?
C5b Ru2b C20b . . . 149.6(2) ?
C5b Ru2b C26b . . . 112.2(2) ?
C5b Ru2b C27b . . . 108.3(2) ?
C5b Ru2b H1b . . . 86.0(18) ?
C5b Ru2b H2b . . . 43.3(7) ?
C5b Ru2b H1c9b . . . 138.66 ?
C5b Ru2b H1c15b . . . 113.48 ?
C7b Ru2b C8b . . . 115.9(3) ?
C7b Ru2b C9b . . . 104.9(3) ?
C7b Ru2b C14b . . . 140.5(3) ?
C7b Ru2b C15b . . . 124.4(3) ?
C7b Ru2b C20b . . . 157.3(3) ?
C7b Ru2b C26b . . . 156.1(3) ?
C7b Ru2b C27b . . . 150.9(3) ?
C7b Ru2b H1b . . . 117.4(18) ?
C7b Ru2b H2b . . . 66.6(5) ?
C7b Ru2b H1c9b . . . 105.16 ?
C7b Ru2b H1c15b . . . 112.67 ?
C8b Ru2b C9b . . . 21.5(3) ?
C8b Ru2b C14b . . . 48.1(2) ?
C8b Ru2b C15b . . . 62.1(3) ?
C8b Ru2b C20b . . . 48.2(2) ?
C8b Ru2b C26b . . . 86.9(2) ?
C8b Ru2b C27b . . . 90.2(2) ?
C8b Ru2b H1b . . . 108.2(18) ?
C8b Ru2b H2b . . . 138.6(7) ?
C8b Ru2b H1c9b . . . 34.16 ?
C8b Ru2b H1c15b . . . 70.14 ?
C9b Ru2b C14b . . . 68.7(2) ?
C9b Ru2b C15b . . . 83.6(3) ?
C9b Ru2b C20b . . . 54.1(2) ?
C9b Ru2b C26b . . . 94.0(2) ?
C9b Ru2b C27b . . . 103.9(2) ?
C9b Ru2b H1b . . . 100.3(18) ?
C9b Ru2b H2b . . . 118.0(7) ?
C9b Ru2b H1c9b . . . 14.47 ?
C9b Ru2b H1c15b . . . 91.31 ?
C14b Ru2b C15b . . . 20.8(2) ?
C14b Ru2b C20b . . . 46.4(2) ?
C14b Ru2b C26b . . . 60.3(2) ?
C14b Ru2b C27b . . . 50.4(2) ?
C14b Ru2b H1b . . . 102.0(18) ?
C14b Ru2b H2b . . . 152.1(5) ?
C14b Ru2b H1c9b . . . 77.98 ?
C14b Ru2b H1c15b . . . 33.27 ?
C15b Ru2b C20b . . . 66.7(2) ?
C15b Ru2b C26b . . . 71.5(2) ?
C15b Ru2b C27b . . . 55.0(2) ?
C15b Ru2b H1b . . . 114.5(18) ?
C15b Ru2b H2b . . . 154.1(7) ?
C15b Ru2b H1c9b . . . 95.24 ?
C15b Ru2b H1c15b . . . 12.65 ?
C20b Ru2b C26b . . . 40.14(18) ?
C20b Ru2b C27b . . . 51.5(2) ?
C20b Ru2b H1b . . . 64.7(18) ?
C20b Ru2b H2b . . . 113.0(5) ?
C20b Ru2b H1c9b . . . 52.26 ?
C20b Ru2b H1c15b . . . 79.32 ?
C26b Ru2b C27b . . . 21.4(2) ?
C26b Ru2b H1b . . . 43.1(18) ?
C26b Ru2b H2b . . . 91.8(5) ?
C26b Ru2b H1c9b . . . 89.47 ?
C26b Ru2b H1c15b . . . 80.85 ?
C27b Ru2b H1b . . . 60.8(18) ?
C27b Ru2b H2b . . . 103.2(5) ?
C27b Ru2b H1c9b . . . 103.8 ?
C27b Ru2b H1c15b . . . 62.2 ?
H1b Ru2b H2b . . . 51.0(18) ?
H1b Ru2b H1c9b . . . 87.59 ?
H1b Ru2b H1c15b . . . 123.01 ?
H2b Ru2b H1c9b . . . 104.51 ?
H2b Ru2b H1c15b . . . 150.27 ?
H1c9b Ru2b H1c15b . . . 104.18 ?
Ru1b Ru3b Ru2b . . . 62.29(2) ?
Ru1b Ru3b S1b . . . 51.75(5) ?
Ru1b Ru3b O5b . . . 117.46(19) ?
Ru1b Ru3b O6b . . . 103.73(19) ?
Ru1b Ru3b O7b . . . 145.22(17) ?
Ru1b Ru3b C1b . . . 31.97(16) ?
Ru1b Ru3b C3b . . . 77.78(16) ?
Ru1b Ru3b C4b . . . 92.44(17) ?
Ru1b Ru3b C5b . . . 115.7(3) ?
Ru1b Ru3b C6b . . . 102.2(3) ?
Ru1b Ru3b C7b . . . 145.6(4) ?
Ru1b Ru3b F11b . . 4_466 111.25(18) ?
Ru1b Ru3b H1b . . . 31.3(11) ?
Ru1b Ru3b H2b . . . 37.6(11) ?
Ru1b Ru3b H1c39b . . . 60.82 ?
Ru2b Ru3b S1b . . . 54.22(6) ?
Ru2b Ru3b O5b . . . 98.0(2) ?
Ru2b Ru3b O6b . . . 159.31(19) ?
Ru2b Ru3b O7b . . . 92.26(16) ?
Ru2b Ru3b C1b . . . 92.05(16) ?
Ru2b Ru3b C3b . . . 32.57(15) ?
Ru2b Ru3b C4b . . . 32.79(17) ?
Ru2b Ru3b C5b . . . 98.7(4) ?
Ru2b Ru3b C6b . . . 159.7(3) ?
Ru2b Ru3b C7b . . . 93.6(4) ?
Ru2b Ru3b F11b . . 4_466 106.2(2) ?
Ru2b Ru3b H1b . . . 36.2(11) ?
Ru2b Ru3b H2b . . . 88.1(11) ?
Ru2b Ru3b H1c39b . . . 77.39 ?
S1b Ru3b O5b . . . 152.2(2) ?
S1b Ru3b O6b . . . 105.4(2) ?
S1b Ru3b O7b . . . 94.65(18) ?
S1b Ru3b C1b . . . 59.23(16) ?
S1b Ru3b C3b . . . 86.62(16) ?
S1b Ru3b C4b . . . 62.36(19) ?
S1b Ru3b C5b . . . 152.7(4) ?
S1b Ru3b C6b . . . 106.3(3) ?
S1b Ru3b C7b . . . 94.7(5) ?
S1b Ru3b F11b . . 4_466 67.05(18) ?
S1b Ru3b H1b . . . 58.8(11) ?
S1b Ru3b H2b . . . 88.6(12) ?
S1b Ru3b H1c39b . . . 108.74 ?
O5b Ru3b O6b . . . 102.2(3) ?
O5b Ru3b O7b . . . 87.6(3) ?
O5b Ru3b C1b . . . 128.2(3) ?
O5b Ru3b C3b . . . 65.5(3) ?
O5b Ru3b C4b . . . 95.9(3) ?
O5b Ru3b C5b . . . 2.5(5) ?
O5b Ru3b C6b . . . 101.1(4) ?
O5b Ru3b C7b . . . 88.3(5) ?
O5b Ru3b F11b . . 4_466 131.2(3) ?
O5b Ru3b H1b . . . 98.5(11) ?
O5b Ru3b H2b . . . 88.6(13) ?
O5b Ru3b H1c39b . . . 56.94 ?
O6b Ru3b O7b . . . 92.9(3) ?
O6b Ru3b C1b . . . 72.0(3) ?
O6b Ru3b C3b . . . 166.0(2) ?
O6b Ru3b C4b . . . 146.3(3) ?
O6b Ru3b C5b . . . 101.3(4) ?
O6b Ru3b C6b . . . 2.8(4) ?
O6b Ru3b C7b . . . 91.4(5) ?
O6b Ru3b F11b . . 4_466 63.0(3) ?
O6b Ru3b H1b . . . 134.3(11) ?
O6b Ru3b H2b . . . 88.0(12) ?
O6b Ru3b H1c39b . . . 110.24 ?
O7b Ru3b C1b . . . 142.8(2) ?
O7b Ru3b C3b . . . 93.3(2) ?
O7b Ru3b C4b . . . 59.5(2) ?
O7b Ru3b C5b . . . 90.0(4) ?
O7b Ru3b C6b . . . 95.4(4) ?
O7b Ru3b C7b . . . 1.6(5) ?
O7b Ru3b F11b . . 4_466 50.4(3) ?
O7b Ru3b H1b . . . 128.4(11) ?
O7b Ru3b H2b . . . 176.2(13) ?
O7b Ru3b H1c39b . . . 140.36 ?
C1b Ru3b C3b . . . 109.5(2) ?
C1b Ru3b C4b . . . 117.4(2) ?
C1b Ru3b C5b . . . 125.7(4) ?
C1b Ru3b C6b . . . 70.6(4) ?
C1b Ru3b C7b . . . 141.8(5) ?
C1b Ru3b F11b . . 4_466 93.0(3) ?
C1b Ru3b H1b . . . 63.2(11) ?
C1b Ru3b H2b . . . 40.9(13) ?
C1b Ru3b H1c39b . . . 76.43 ?
C3b Ru3b C4b . . . 46.2(2) ?
C3b Ru3b C5b . . . 66.2(4) ?
C3b Ru3b C6b . . . 163.7(3) ?
C3b Ru3b C7b . . . 94.9(5) ?
C3b Ru3b F11b . . 4_466 129.9(3) ?
C3b Ru3b H1b . . . 46.6(11) ?
C3b Ru3b H2b . . . 85.0(13) ?
C3b Ru3b H1c39b . . . 57.96 ?
C4b Ru3b C5b . . . 97.8(4) ?
C4b Ru3b C6b . . . 149.1(4) ?
C4b Ru3b C7b . . . 60.8(4) ?
C4b Ru3b F11b . . 4_466 83.8(3) ?
C4b Ru3b H1b . . . 68.9(11) ?
C4b Ru3b H2b . . . 120.8(11) ?
C4b Ru3b H1c39b . . . 103.42 ?
C5b Ru3b C6b . . . 100.0(5) ?
C5b Ru3b C7b . . . 90.6(6) ?
C5b Ru3b F11b . . 4_466 132.9(4) ?
C5b Ru3b H1b . . . 97.7(11) ?
C5b Ru3b H2b . . . 86.2(13) ?
C5b Ru3b H1c39b . . . 54.99 ?
C6b Ru3b C7b . . . 93.9(6) ?
C6b Ru3b F11b . . 4_466 65.6(4) ?
C6b Ru3b H1b . . . 132.4(11) ?
C6b Ru3b H2b . . . 85.5(13) ?
C6b Ru3b H1c39b . . . 107.47 ?
C7b Ru3b F11b . . 4_466 49.2(5) ?
C7b Ru3b H1b . . . 129.7(12) ?
C7b Ru3b H2b . . . 176.6(13) ?
C7b Ru3b H1c39b . . . 141.55 ?
F11b Ru3b H1b 4_466 . . 125.7(11) ?
F11b Ru3b H2b 4_466 . . 133.0(14) ?
F11b Ru3b H1c39b 4_466 . . 169.1 ?
H1b Ru3b H2b . . . 52.1(15) ?
H1b Ru3b H1c39b . . . 51.89 ?
H2b Ru3b H1c39b . . . 36.16 ?
C24b Fe1b C25b . . . 23.6(2) ?
C24b Fe1b C26b . . . 44.8(3) ?
C24b Fe1b C27b . . . 79.1(3) ?
C24b Fe1b C28b . . . 113.1(3) ?
C24b Fe1b C29b . . . 103.2(3) ?
C24b Fe1b C30b . . . 63.0(3) ?
C24b Fe1b C31b . . . 82.2(10) ?
C24b Fe1b C32b . . . 118.7(10) ?
C24b Fe1b C33b . . . 137.4(5) ?
C24b Fe1b C34b . . . 102.1(7) ?
C24b Fe1b C35b . . . 70.5(5) ?
C24b Fe1b C36b . . . 58.1(2) ?
C24b Fe1b C37b . . . 72.9(2) ?
C24b Fe1b H1c24b . . . 15.23 ?
C24b Fe1b H1c27b . . . 80.57 ?
C24b Fe1b H1c28b . . . 128.05 ?
C24b Fe1b H1c29b . . . 113.6 ?
C24b Fe1b H1c31b . . . 71.29 ?
C24b Fe1b H1c32b . . . 122.84 ?
C24b Fe1b H1c33b . . . 152.41 ?
C24b Fe1b H1c34b . . . 99.12 ?
C24b Fe1b H1c35b . . . 55.13 ?
C24b Fe1b H1c36b . . . 43.2 ?
C24b Fe1b H2c37b . . . 88.19 ?
C24b Fe1b H3c37b . . . 69.5 ?
C25b Fe1b C26b . . . 23.2(3) ?
C25b Fe1b C27b . . . 55.9(3) ?
C25b Fe1b C28b . . . 90.3(3) ?
C25b Fe1b C29b . . . 89.5(3) ?
C25b Fe1b C30b . . . 54.8(3) ?
C25b Fe1b C31b . . . 105.6(10) ?
C25b Fe1b C32b . . . 142.2(10) ?
C25b Fe1b C33b . . . 148.9(7) ?
C25b Fe1b C34b . . . 108.9(7) ?
C25b Fe1b C35b . . . 88.1(5) ?
C25b Fe1b C36b . . . 59.7(2) ?
C25b Fe1b C37b . . . 81.9(2) ?
C25b Fe1b H1c24b . . . 38.22 ?
C25b Fe1b H1c27b . . . 59.54 ?
C25b Fe1b H1c28b . . . 104.65 ?
C25b Fe1b H1c29b . . . 104.1 ?
C25b Fe1b H1c31b . . . 94.66 ?
C25b Fe1b H1c32b . . . 144.46 ?
C25b Fe1b H1c33b . . . 154.04 ?
C25b Fe1b H1c34b . . . 99.28 ?
C25b Fe1b H1c35b . . . 71.88 ?
C25b Fe1b H1c36b . . . 48.8 ?
C25b Fe1b H2c37b . . . 94.77 ?
C25b Fe1b H3c37b . . . 84.08 ?
C26b Fe1b C27b . . . 41.0(4) ?
C26b Fe1b C28b . . . 68.3(4) ?
C26b Fe1b C29b . . . 67.9(3) ?
C26b Fe1b C30b . . . 40.4(3) ?
C26b Fe1b C31b . . . 126.0(10) ?
C26b Fe1b C32b . . . 157.9(10) ?
C26b Fe1b C33b . . . 159.1(9) ?
C26b Fe1b C34b . . . 124.4(7) ?
C26b Fe1b C35b . . . 111.1(6) ?
C26b Fe1b C36b . . . 54.0(3) ?
C26b Fe1b C37b . . . 79.3(3) ?
C26b Fe1b H1c24b . . . 57.46 ?
C26b Fe1b H1c27b . . . 51.24 ?
C26b Fe1b H1c28b . . . 83.74 ?
C26b Fe1b H1c29b . . . 83.88 ?
C26b Fe1b H1c31b . . . 112.04 ?
C26b Fe1b H1c32b . . . 149.01 ?
C26b Fe1b H1c33b . . . 149.49 ?
C26b Fe1b H1c34b . . . 110.41 ?
C26b Fe1b H1c35b . . . 94.87 ?
C26b Fe1b H1c36b . . . 49.71 ?
C26b Fe1b H2c37b . . . 87.83 ?
C26b Fe1b H3c37b . . . 87.46 ?
C27b Fe1b C28b . . . 41.3(4) ?
C27b Fe1b C29b . . . 68.5(4) ?
C27b Fe1b C30b . . . 68.9(4) ?
C27b Fe1b C31b . . . 156.1(9) ?
C27b Fe1b C32b . . . 160.9(11) ?
C27b Fe1b C33b . . . 120.5(9) ?
C27b Fe1b C34b . . . 102.9(6) ?
C27b Fe1b C35b . . . 120.4(8) ?
C27b Fe1b C36b . . . 88.7(3) ?
C27b Fe1b C37b . . . 112.8(3) ?
C27b Fe1b H1c24b . . . 94.07 ?
C27b Fe1b H1c27b . . . 16.49 ?
C27b Fe1b H1c28b . . . 51.21 ?
C27b Fe1b H1c29b . . . 84.4 ?
C27b Fe1b H1c31b . . . 150.42 ?
C27b Fe1b H1c32b . . . 155.84 ?
C27b Fe1b H1c33b . . . 108.52 ?
C27b Fe1b H1c34b . . . 85.62 ?
C27b Fe1b H1c35b . . . 108.55 ?
C27b Fe1b H1c36b . . . 89.2 ?
C27b Fe1b H2c37b . . . 114.01 ?
C27b Fe1b H3c37b . . . 125.09 ?
C28b Fe1b C29b . . . 39.6(5) ?
C28b Fe1b C30b . . . 68.0(4) ?
C28b Fe1b C31b . . . 162.4(9) ?
C28b Fe1b C32b . . . 125.9(10) ?
C28b Fe1b C33b . . . 103.8(6) ?
C28b Fe1b C34b . . . 115.9(6) ?
C28b Fe1b C35b . . . 153.8(10) ?
C28b Fe1b C36b . . . 87.5(3) ?
C28b Fe1b C37b . . . 100.2(3) ?
C28b Fe1b H1c24b . . . 125.09 ?
C28b Fe1b H1c27b . . . 51.48 ?
C28b Fe1b H1c28b . . . 16.44 ?
C28b Fe1b H1c29b . . . 49.99 ?
C28b Fe1b H1c31b . . . 157.74 ?
C28b Fe1b H1c32b . . . 114.86 ?
C28b Fe1b H1c33b . . . 86.87 ?
C28b Fe1b H1c34b . . . 102.46 ?
C28b Fe1b H1c35b . . . 148.21 ?
C28b Fe1b H1c36b . . . 97.97 ?
C28b Fe1b H2c37b . . . 91.41 ?
C28b Fe1b H3c37b . . . 115.64 ?
C29b Fe1b C30b . . . 40.7(3) ?
C29b Fe1b C31b . . . 131.0(8) ?
C29b Fe1b C32b . . . 110.8(9) ?
C29b Fe1b C33b . . . 119.0(6) ?
C29b Fe1b C34b . . . 151.1(7) ?
C29b Fe1b C35b . . . 166.3(10) ?
C29b Fe1b C36b . . . 53.8(3) ?
C29b Fe1b C37b . . . 60.9(4) ?
C29b Fe1b H1c24b . . . 106.33 ?
C29b Fe1b H1c27b . . . 83.83 ?
C29b Fe1b H1c28b . . . 49.55 ?
C29b Fe1b H1c29b . . . 17.08 ?
C29b Fe1b H1c31b . . . 118.57 ?
C29b Fe1b H1c32b . . . 94.62 ?
C29b Fe1b H1c33b . . . 104.29 ?
C29b Fe1b H1c34b . . . 141.48 ?
C29b Fe1b H1c35b . . . 157.48 ?
C29b Fe1b H1c36b . . . 68.05 ?
C29b Fe1b H2c37b . . . 52.01 ?
C29b Fe1b H3c37b . . . 76.14 ?
C30b Fe1b C31b . . . 115.0(8) ?
C30b Fe1b C32b . . . 123.9(10) ?
C30b Fe1b C33b . . . 156.3(7) ?
C30b Fe1b C34b . . . 163.7(7) ?
C30b Fe1b C35b . . . 129.7(7) ?
C30b Fe1b C36b . . . 21.0(3) ?
C30b Fe1b C37b . . . 43.9(3) ?
C30b Fe1b H1c24b . . . 65.81 ?
C30b Fe1b H1c27b . . . 84.35 ?
C30b Fe1b H1c28b . . . 83.26 ?
C30b Fe1b H1c29b . . . 51.05 ?
C30b Fe1b H1c31b . . . 97.41 ?
C30b Fe1b H1c32b . . . 109.98 ?
C30b Fe1b H1c33b . . . 144.55 ?
C30b Fe1b H1c34b . . . 150.73 ?
C30b Fe1b H1c35b . . . 116.82 ?
C30b Fe1b H1c36b . . . 30.12 ?
C30b Fe1b H2c37b . . . 48.36 ?
C30b Fe1b H3c37b . . . 56.95 ?
C31b Fe1b C32b . . . 37.2(13) ?
C31b Fe1b C33b . . . 66.2(11) ?
C31b Fe1b C34b . . . 66.6(9) ?
C31b Fe1b C35b . . . 37.7(11) ?
C31b Fe1b C36b . . . 94.0(8) ?
C31b Fe1b C37b . . . 75.2(7) ?
C31b Fe1b H1c24b . . . 68.61 ?
C31b Fe1b H1c27b . . . 144.04 ?
C31b Fe1b H1c28b . . . 149.76 ?
C31b Fe1b H1c29b . . . 116.97 ?
C31b Fe1b H1c31b . . . 17.61 ?
C31b Fe1b H1c32b . . . 47.56 ?
C31b Fe1b H1c33b . . . 82.08 ?
C31b Fe1b H1c34b . . . 82.75 ?
C31b Fe1b H1c35b . . . 47.83 ?
C31b Fe1b H1c36b . . . 87.28 ?
C31b Fe1b H2c37b . . . 79.96 ?
C31b Fe1b H3c37b . . . 59.99 ?
C32b Fe1b C33b . . . 41.9(13) ?
C32b Fe1b C34b . . . 68.0(11) ?
C32b Fe1b C35b . . . 64.5(11) ?
C32b Fe1b C36b . . . 106.5(10) ?
C32b Fe1b C37b . . . 81.2(10) ?
C32b Fe1b H1c24b . . . 104.17 ?
C32b Fe1b H1c27b . . . 150.2 ?
C32b Fe1b H1c28b . . . 112.81 ?
C32b Fe1b H1c29b . . . 93.75 ?
C32b Fe1b H1c31b . . . 47.82 ?
C32b Fe1b H1c32b . . . 16.42 ?
C32b Fe1b H1c33b . . . 52.49 ?
C32b Fe1b H1c34b . . . 84.52 ?
C32b Fe1b H1c35b . . . 79.41 ?
C32b Fe1b H1c36b . . . 108.55 ?
C32b Fe1b H2c37b . . . 75.78 ?
C32b Fe1b H3c37b . . . 71.22 ?
C33b Fe1b C34b . . . 40.0(10) ?
C33b Fe1b C35b . . . 67.0(7) ?
C33b Fe1b C36b . . . 146.8(9) ?
C33b Fe1b C37b . . . 121.5(9) ?
C33b Fe1b H1c24b . . . 129.99 ?
C33b Fe1b H1c27b . . . 108.36 ?
C33b Fe1b H1c28b . . . 87.35 ?
C33b Fe1b H1c29b . . . 106.19 ?
C33b Fe1b H1c31b . . . 82.78 ?
C33b Fe1b H1c32b . . . 51.8 ?
C33b Fe1b H1c33b . . . 17.05 ?
C33b Fe1b H1c34b . . . 50.96 ?
C33b Fe1b H1c35b . . . 82.25 ?
C33b Fe1b H1c36b . . . 150.32 ?
C33b Fe1b H2c37b . . . 112.16 ?
C33b Fe1b H3c37b . . . 113.09 ?
C34b Fe1b C35b . . . 41.2(10) ?
C34b Fe1b C36b . . . 155.1(6) ?
C34b Fe1b C37b . . . 141.8(5) ?
C34b Fe1b H1c24b . . . 101.75 ?
C34b Fe1b H1c27b . . . 86.55 ?
C34b Fe1b H1c28b . . . 102.92 ?
C34b Fe1b H1c29b . . . 144.31 ?
C34b Fe1b H1c31b . . . 82.99 ?
C34b Fe1b H1c32b . . . 83.35 ?
C34b Fe1b H1c33b . . . 50.68 ?
C34b Fe1b H1c34b . . . 17.32 ?
C34b Fe1b H1c35b . . . 50.95 ?
C34b Fe1b H1c36b . . . 140.78 ?
C34b Fe1b H2c37b . . . 142.93 ?
C34b Fe1b H3c37b . . . 126.56 ?
C35b Fe1b C36b . . . 113.9(8) ?
C35b Fe1b C37b . . . 105.5(9) ?
C35b Fe1b H1c24b . . . 64.34 ?
C35b Fe1b H1c27b . . . 106.42 ?
C35b Fe1b H1c28b . . . 143.86 ?
C35b Fe1b H1c29b . . . 154.71 ?
C35b Fe1b H1c31b . . . 48.31 ?
C35b Fe1b H1c32b . . . 79.69 ?
C35b Fe1b H1c33b . . . 83.26 ?
C35b Fe1b H1c34b . . . 52.16 ?
C35b Fe1b H1c35b . . . 16.26 ?
C35b Fe1b H1c36b . . . 100.57 ?
C35b Fe1b H2c37b . . . 114.8 ?
C35b Fe1b H3c37b . . . 90.22 ?
C36b Fe1b C37b . . . 25.5(2) ?
C36b Fe1b H1c24b . . . 54.93 ?
C36b Fe1b H1c27b . . . 103.09 ?
C36b Fe1b H1c28b . . . 101.53 ?
C36b Fe1b H1c29b . . . 57.71 ?
C36b Fe1b H1c31b . . . 76.48 ?
C36b Fe1b H1c32b . . . 95.05 ?
C36b Fe1b H1c33b . . . 145.71 ?
C36b Fe1b H1c34b . . . 157.16 ?
C36b Fe1b H1c35b . . . 104.6 ?
C36b Fe1b H1c36b . . . 15.4 ?
C36b Fe1b H2c37b . . . 35.34 ?
C36b Fe1b H3c37b . . . 36.48 ?
C37b Fe1b H1c24b . . . 63.66 ?
C37b Fe1b H1c27b . . . 128.06 ?
C37b Fe1b H1c28b . . . 109.71 ?
C37b Fe1b H1c29b . . . 55.9 ?
C37b Fe1b H1c31b . . . 59.25 ?
C37b Fe1b H1c32b . . . 69.72 ?
C37b Fe1b H1c33b . . . 124.04 ?
C37b Fe1b H1c34b . . . 157.3 ?
C37b Fe1b H1c35b . . . 102.9 ?
C37b Fe1b H1c36b . . . 33.06 ?
C37b Fe1b H2c37b . . . 15.63 ?
C37b Fe1b H3c37b . . . 15.53 ?
H1c24b Fe1b H1c27b . . . 95.73 ?
H1c24b Fe1b H1c28b . . . 141.08 ?
H1c24b Fe1b H1c29b . . . 112.64 ?
H1c24b Fe1b H1c31b . . . 56.45 ?
H1c24b Fe1b H1c32b . . . 107.61 ?
H1c24b Fe1b H1c33b . . . 146.98 ?
H1c24b Fe1b H1c34b . . . 103.41 ?
H1c24b Fe1b H1c35b . . . 51.16 ?
H1c24b Fe1b H1c36b . . . 39.58 ?
H1c24b Fe1b H2c37b . . . 79.29 ?
H1c24b Fe1b H3c37b . . . 57.26 ?
H1c27b Fe1b H1c28b . . . 56.54 ?
H1c27b Fe1b H1c29b . . . 98.85 ?
H1c27b Fe1b H1c31b . . . 147.04 ?
H1c27b Fe1b H1c32b . . . 155.99 ?
H1c27b Fe1b H1c33b . . . 99.58 ?
H1c27b Fe1b H1c34b . . . 69.25 ?
H1c27b Fe1b H1c35b . . . 96.82 ?
H1c27b Fe1b H1c36b . . . 100.95 ?
H1c27b Fe1b H2c37b . . . 130.46 ?
H1c27b Fe1b H3c37b . . . 138.55 ?
H1c28b Fe1b H1c29b . . . 54.73 ?
H1c28b Fe1b H1c31b . . . 156.42 ?
H1c28b Fe1b H1c32b . . . 104.75 ?
H1c28b Fe1b H1c33b . . . 70.46 ?
H1c28b Fe1b H1c34b . . . 92.05 ?
H1c28b Fe1b H1c35b . . . 146.43 ?
H1c28b Fe1b H1c36b . . . 113.38 ?
H1c28b Fe1b H2c37b . . . 97.95 ?
H1c28b Fe1b H3c37b . . . 124.19 ?
H1c29b Fe1b H1c31b . . . 107.82 ?
H1c29b Fe1b H1c32b . . . 77.6 ?
H1c29b Fe1b H1c33b . . . 93.73 ?
H1c29b Fe1b H1c34b . . . 143.12 ?
H1c29b Fe1b H1c35b . . . 158.69 ?
H1c29b Fe1b H1c36b . . . 73.08 ?
H1c29b Fe1b H2c37b . . . 43.22 ?
H1c29b Fe1b H3c37b . . . 69.58 ?
H1c31b Fe1b H1c32b . . . 52.73 ?
H1c31b Fe1b H1c33b . . . 97.7 ?
H1c31b Fe1b H1c34b . . . 98.15 ?
H1c31b Fe1b H1c35b . . . 52.96 ?
H1c31b Fe1b H1c36b . . . 69.82 ?
H1c31b Fe1b H2c37b . . . 66.57 ?
H1c31b Fe1b H3c37b . . . 43.74 ?
H1c32b Fe1b H1c33b . . . 57.48 ?
H1c32b Fe1b H1c34b . . . 99.17 ?
H1c32b Fe1b H1c35b . . . 93.62 ?
H1c32b Fe1b H1c36b . . . 100.63 ?
H1c32b Fe1b H2c37b . . . 61.71 ?
H1c32b Fe1b H3c37b . . . 62.91 ?
H1c33b Fe1b H1c34b . . . 56.44 ?
H1c33b Fe1b H1c35b . . . 97.81 ?
H1c33b Fe1b H1c36b . . . 157.05 ?
H1c33b Fe1b H2c37b . . . 111.09 ?
H1c33b Fe1b H3c37b . . . 120.26 ?
H1c34b Fe1b H1c35b . . . 56.92 ?
H1c34b Fe1b H1c36b . . . 142.15 ?
H1c34b Fe1b H2c37b . . . 160.12 ?
H1c34b Fe1b H3c37b . . . 141.78 ?
H1c35b Fe1b H1c36b . . . 89.84 ?
H1c35b Fe1b H2c37b . . . 115.54 ?
H1c35b Fe1b H3c37b . . . 89.12 ?
H1c36b Fe1b H2c37b . . . 46.68 ?
H1c36b Fe1b H3c37b . . . 37.86 ?
H2c37b Fe1b H3c37b . . . 26.53 ?

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
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?
