# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1812864'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H31 Fe2 O8 Ru2 S2'
_chemical_formula_weight         1053.64

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9891(10)
_cell_length_b                   12.0802(10)
_cell_length_c                   15.8425(14)
_cell_angle_alpha                92.359(3)
_cell_angle_beta                 109.803(2)
_cell_angle_gamma                108.441(3)
_cell_volume                     2019.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    31056
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.38

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1050
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56992
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7909
_reflns_number_gt                6500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0140P)²+14.0462P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7909
_refine_ls_number_parameters     515
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.098
_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 0.17320(3) 0.27484(3) 0.22878(3) 0.01983(10) Uani 1 1 d . . .
Ru2 Ru 0.43193(3) 0.33582(3) 0.30630(3) 0.01963(10) Uani 1 1 d . . .
Fe1 Fe 0.61148(6) 0.21913(6) 0.11634(5) 0.02134(16) Uani 1 1 d . . .
Fe2 Fe 0.23415(7) 0.08295(7) 0.46907(5) 0.02593(17) Uani 1 1 d . . .
O1 O 0.3414(3) 0.4968(3) 0.1209(3) 0.0302(8) Uani 1 1 d . . .
O2 O 0.5196(3) 0.0737(3) 0.3020(2) 0.0249(7) Uani 1 1 d . . .
O3 O -0.0308(3) 0.0797(3) 0.0803(3) 0.0351(9) Uani 1 1 d . . .
O4 O 0.0848(4) 0.4806(4) 0.1605(4) 0.0610(15) Uani 1 1 d . . .
O5 O 0.0237(4) 0.2637(4) 0.3555(3) 0.0424(10) Uani 1 1 d . . .
O6 O 0.6494(4) 0.5324(4) 0.2828(3) 0.0564(13) Uani 1 1 d . . .
O7 O 0.3734(4) 0.5111(4) 0.4126(3) 0.0468(11) Uani 1 1 d . . .
O8 O 0.6140(4) 0.2820(4) 0.4747(3) 0.0483(12) Uani 1 1 d . . .
S1 S 0.2114(2) 0.42832(16) -0.07836(13) 0.0656(6) Uani 1 1 d . . .
C1 C 0.4362(4) 0.2200(4) 0.1065(3) 0.0192(9) Uani 1 1 d . . .
C2 C 0.4245(4) 0.1148(4) 0.0527(3) 0.0224(10) Uani 1 1 d . . .
H2 H 0.3858 0.0332 0.0603 0.027 Uiso 1 1 calc R . .
C3 C 0.4794(4) 0.1497(4) -0.0132(3) 0.0249(10) Uani 1 1 d . . .
H3 H 0.4852 0.0964 -0.0586 0.030 Uiso 1 1 calc R . .
C4 C 0.5259(5) 0.2749(5) -0.0008(3) 0.0255(11) Uani 1 1 d . . .
H4 H 0.5694 0.3231 -0.0363 0.031 Uiso 1 1 calc R . .
C5 C 0.5001(4) 0.3191(4) 0.0719(3) 0.0210(10) Uani 1 1 d . . .
H5 H 0.5222 0.4028 0.0950 0.025 Uiso 1 1 calc R . .
C6 C 0.7251(5) 0.2391(5) 0.2503(4) 0.0282(11) Uani 1 1 d . . .
H6 H 0.7021 0.2496 0.3031 0.034 Uiso 1 1 calc R . .
C7 C 0.7085(5) 0.1295(5) 0.2020(4) 0.0317(12) Uani 1 1 d . . .
H7 H 0.6709 0.0510 0.2155 0.038 Uiso 1 1 calc R . .
C8 C 0.7535(5) 0.1528(5) 0.1304(4) 0.0356(13) Uani 1 1 d . . .
H8 H 0.7528 0.0932 0.0861 0.043 Uiso 1 1 calc R . .
C9 C 0.7983(5) 0.2774(5) 0.1330(4) 0.0329(12) Uani 1 1 d . . .
H9 H 0.8348 0.3189 0.0915 0.039 Uiso 1 1 calc R . .
C10 C 0.7821(5) 0.3313(5) 0.2080(4) 0.0305(12) Uani 1 1 d . . .
H10 H 0.8049 0.4164 0.2265 0.037 Uiso 1 1 calc R . .
C11 C 0.3672(4) 0.2243(4) 0.1673(3) 0.0181(9) Uani 1 1 d . . .
C12 C 0.3015(4) 0.3047(4) 0.1634(3) 0.0186(9) Uani 1 1 d . . .
C13 C 0.2959(4) 0.3887(4) 0.0976(4) 0.0238(10) Uani 1 1 d . . .
C14 C 0.2249(5) 0.3355(5) 0.0012(4) 0.0291(11) Uani 1 1 d . . .
C15 C 0.1697(5) 0.2192(5) -0.0395(3) 0.0280(11) Uani 1 1 d . . .
H15 H 0.1670 0.1560 -0.0077 0.034 Uiso 1 1 calc R . .
C16 C 0.1176(6) 0.2063(6) -0.1347(4) 0.0508(18) Uani 1 1 d . . .
H16 H 0.0774 0.1334 -0.1730 0.061 Uiso 1 1 calc R . .
C17 C 0.1323(9) 0.3118(8) -0.1647(5) 0.082(3) Uani 1 1 d . . .
H17 H 0.1023 0.3192 -0.2257 0.098 Uiso 1 1 calc R . .
C18 C 0.2408(4) 0.0739(4) 0.3395(3) 0.0211(10) Uani 1 1 d . . .
C19 C 0.1162(5) 0.0129(5) 0.3366(4) 0.0282(11) Uani 1 1 d . . .
H19 H 0.0407 0.0312 0.3032 0.034 Uiso 1 1 calc R . .
C20 C 0.1187(5) -0.0781(5) 0.3898(4) 0.0339(12) Uani 1 1 d . . .
H20 H 0.0458 -0.1340 0.3988 0.041 Uiso 1 1 calc R . .
C21 C 0.2474(6) -0.0744(5) 0.4281(4) 0.0365(13) Uani 1 1 d . . .
H21 H 0.2779 -0.1271 0.4679 0.044 Uiso 1 1 calc R . .
C22 C 0.3224(5) 0.0205(5) 0.3984(4) 0.0306(12) Uani 1 1 d . . .
H22 H 0.4142 0.0447 0.4145 0.037 Uiso 1 1 calc R . .
C23 C 0.2800(6) 0.2543(5) 0.5297(4) 0.0407(14) Uani 1 1 d . . .
H23 H 0.2949 0.3252 0.5012 0.049 Uiso 1 1 calc R . .
C24 C 0.1626(6) 0.1808(6) 0.5311(4) 0.0373(13) Uani 1 1 d . . .
H24 H 0.0814 0.1920 0.5029 0.045 Uiso 1 1 calc R . .
C25 C 0.1811(6) 0.0873(6) 0.5793(4) 0.0354(13) Uani 1 1 d . . .
H25 H 0.1159 0.0239 0.5908 0.042 Uiso 1 1 calc R . .
C26 C 0.3117(6) 0.1025(6) 0.6074(4) 0.0389(14) Uani 1 1 d . . .
H26 H 0.3527 0.0515 0.6421 0.047 Uiso 1 1 calc R . .
C27 C 0.3727(6) 0.2059(6) 0.5778(4) 0.0458(16) Uani 1 1 d . . .
H27 H 0.4630 0.2379 0.5879 0.055 Uiso 1 1 calc R . .
C28 C 0.2704(4) 0.1601(4) 0.2784(3) 0.0189(9) Uani 1 1 d . . .
C29 C 0.3507(4) 0.1470(4) 0.2332(3) 0.0184(9) Uani 1 1 d . . .
C30 C 0.4127(4) 0.0531(4) 0.2489(3) 0.0200(10) Uani 1 1 d . . .
C31 C 0.3308(4) -0.0645(4) 0.1963(3) 0.0219(10) Uani 1 1 d . . .
C32 C 0.1960(4) -0.1003(4) 0.1371(3) 0.0194(10) Uani 1 1 d U . .
H32 H 0.1449 -0.0543 0.1265 0.023 Uiso 1 1 calc R . .
C33 C 0.1602(6) -0.2251(5) 0.0986(4) 0.0396(14) Uani 1 1 d . . .
H33 H 0.0794 -0.2689 0.0573 0.048 Uiso 1 1 calc R . .
C34 C 0.2523(6) -0.2716(5) 0.1272(4) 0.0362(13) Uani 1 1 d . . .
H34 H 0.2403 -0.3496 0.1074 0.043 Uiso 1 1 calc R . .
C35 C 0.0420(5) 0.1558(4) 0.1371(4) 0.0243(10) Uani 1 1 d . . .
C36 C 0.1195(5) 0.4077(5) 0.1880(4) 0.0339(13) Uani 1 1 d . . .
C37 C 0.0829(5) 0.2646(5) 0.3123(3) 0.0270(11) Uani 1 1 d . . .
C38 C 0.5684(5) 0.4596(5) 0.2920(4) 0.0333(12) Uani 1 1 d . . .
C39 C 0.3844(5) 0.4413(5) 0.3680(4) 0.0324(12) Uani 1 1 d . . .
C40 C 0.5470(5) 0.3040(5) 0.4130(4) 0.0328(12) Uani 1 1 d . . .
C41 C 0.0863(15) 0.5950(14) 0.3637(15) 0.262(16) Uani 1 1 d . . .
H41A H 0.1305 0.5432 0.3892 0.393 Uiso 1 1 calc R . .
H41B H 0.1462 0.6699 0.3640 0.393 Uiso 1 1 calc R . .
H41C H 0.0297 0.5604 0.3022 0.393 Uiso 1 1 calc R . .
C42 C 0.0103(15) 0.6131(8) 0.4203(7) 0.115(5) Uani 1 1 d . . .
H42A H 0.0650 0.6796 0.4689 0.139 Uiso 1 1 calc R . .
H42B H -0.0586 0.6354 0.3818 0.139 Uiso 1 1 calc R . .
C43 C -0.0422(11) 0.5154(9) 0.4603(6) 0.158(7) Uani 1 1 d D . .
H43A H -0.0848 0.4459 0.4132 0.190 Uiso 1 1 calc R . .
H43B H -0.1067 0.5311 0.4776 0.190 Uiso 1 1 calc R . .
S2 S 0.39004(14) -0.17699(13) 0.20143(11) 0.0378(3) Uani 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 C35 1.871(5) . ?
Ru1 C37 1.960(5) . ?
Ru1 C36 1.966(6) . ?
Ru1 C12 2.080(5) . ?
Ru1 C28 2.095(5) . ?
Ru1 Ru2 2.7517(6) . ?
Ru2 C39 1.907(6) . ?
Ru2 C38 1.922(6) . ?
Ru2 C40 1.928(6) . ?
Ru2 C12 2.207(5) . ?
Ru2 C29 2.259(4) . ?
Ru2 C28 2.279(4) . ?
Ru2 C11 2.281(4) . ?
Fe1 C9 2.042(5) . ?
Fe1 C5 2.048(5) . ?
Fe1 C10 2.049(5) . ?
Fe1 C4 2.050(5) . ?
Fe1 C2 2.051(5) . ?
Fe1 C6 2.052(5) . ?
Fe1 C8 2.052(5) . ?
Fe1 C7 2.053(5) . ?
Fe1 C1 2.057(5) . ?
Fe1 C3 2.059(5) . ?
Fe2 C26 2.039(6) . ?
Fe2 C22 2.045(5) . ?
Fe2 C20 2.049(6) . ?
Fe2 C19 2.051(6) . ?
Fe2 C24 2.053(6) . ?
Fe2 C25 2.054(5) . ?
Fe2 C21 2.054(6) . ?
Fe2 C27 2.055(6) . ?
Fe2 C23 2.066(6) . ?
Fe2 C18 2.081(5) . ?
O1 C13 1.229(6) . ?
O2 C30 1.209(6) . ?
O3 C35 1.144(6) . ?
O4 C36 1.131(7) . ?
O5 C37 1.137(6) . ?
O6 C38 1.142(7) . ?
O7 C39 1.146(7) . ?
O8 C40 1.138(7) . ?
S1 C17 1.694(9) . ?
S1 C14 1.722(5) . ?
C1 C5 1.442(6) . ?
C1 C2 1.442(6) . ?
C1 C11 1.475(6) . ?
C2 C3 1.424(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.416(7) . ?
C3 H3 0.9800 . ?
C4 C5 1.415(7) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C7 1.423(8) . ?
C6 C10 1.432(7) . ?
C6 H6 0.9800 . ?
C7 C8 1.415(8) . ?
C7 H7 0.9800 . ?
C8 C9 1.423(8) . ?
C8 H8 0.9800 . ?
C9 C10 1.429(8) . ?
C9 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C12 1.423(6) . ?
C11 C29 1.451(7) . ?
C12 C13 1.485(7) . ?
C13 C14 1.470(7) . ?
C14 C15 1.370(8) . ?
C15 C16 1.403(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(11) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.425(7) . ?
C18 C22 1.441(7) . ?
C18 C28 1.493(6) . ?
C19 C20 1.414(8) . ?
C19 H19 0.9800 . ?
C20 C21 1.439(8) . ?
C20 H20 0.9800 . ?
C21 C22 1.423(8) . ?
C21 H21 0.9800 . ?
C22 H22 0.9800 . ?
C23 C24 1.415(9) . ?
C23 C27 1.425(9) . ?
C23 H23 0.9800 . ?
C24 C25 1.422(8) . ?
C24 H24 0.9800 . ?
C25 C26 1.421(8) . ?
C25 H25 0.9800 . ?
C26 C27 1.420(9) . ?
C26 H26 0.9800 . ?
C27 H27 0.9800 . ?
C28 C29 1.421(6) . ?
C29 C30 1.528(6) . ?
C30 C31 1.464(7) . ?
C31 C32 1.475(6) . ?
C31 S2 1.714(5) . ?
C32 C33 1.472(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.347(8) . ?
C33 H33 0.9300 . ?
C34 S2 1.672(6) . ?
C34 H34 0.9300 . ?
C41 C42 1.53(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.433(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C43 1.470(10) 2_566 ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?

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
C35 Ru1 C37 95.5(2) . . ?
C35 Ru1 C36 97.1(2) . . ?
C37 Ru1 C36 88.1(2) . . ?
C35 Ru1 C12 95.73(19) . . ?
C37 Ru1 C12 168.3(2) . . ?
C36 Ru1 C12 93.6(2) . . ?
C35 Ru1 C28 92.72(19) . . ?
C37 Ru1 C28 98.88(19) . . ?
C36 Ru1 C28 167.39(19) . . ?
C12 Ru1 C28 77.45(18) . . ?
C35 Ru1 Ru2 135.11(15) . . ?
C37 Ru1 Ru2 116.73(15) . . ?
C36 Ru1 Ru2 113.39(15) . . ?
C12 Ru1 Ru2 52.14(13) . . ?
C28 Ru1 Ru2 54.07(12) . . ?
C39 Ru2 C38 94.3(2) . . ?
C39 Ru2 C40 97.1(2) . . ?
C38 Ru2 C40 91.4(2) . . ?
C39 Ru2 C12 104.1(2) . . ?
C38 Ru2 C12 95.5(2) . . ?
C40 Ru2 C12 157.2(2) . . ?
C39 Ru2 C29 139.0(2) . . ?
C38 Ru2 C29 124.9(2) . . ?
C40 Ru2 C29 94.1(2) . . ?
C12 Ru2 C29 64.25(16) . . ?
C39 Ru2 C28 102.9(2) . . ?
C38 Ru2 C28 160.3(2) . . ?
C40 Ru2 C28 96.0(2) . . ?
C12 Ru2 C28 71.18(17) . . ?
C29 Ru2 C28 36.48(16) . . ?
C39 Ru2 C11 140.5(2) . . ?
C38 Ru2 C11 95.72(19) . . ?
C40 Ru2 C11 120.8(2) . . ?
C12 Ru2 C11 36.92(16) . . ?
C29 Ru2 C11 37.26(16) . . ?
C28 Ru2 C11 64.82(16) . . ?
C39 Ru2 Ru1 71.92(16) . . ?
C38 Ru2 Ru1 132.01(18) . . ?
C40 Ru2 Ru1 134.91(17) . . ?
C12 Ru2 Ru1 48.08(12) . . ?
C29 Ru2 Ru1 72.34(11) . . ?
C28 Ru2 Ru1 48.09(12) . . ?
C11 Ru2 Ru1 73.06(11) . . ?
C9 Fe1 C5 122.1(2) . . ?
C9 Fe1 C10 40.9(2) . . ?
C5 Fe1 C10 106.8(2) . . ?
C9 Fe1 C4 104.1(2) . . ?
C5 Fe1 C4 40.41(19) . . ?
C10 Fe1 C4 118.8(2) . . ?
C9 Fe1 C2 154.3(2) . . ?
C5 Fe1 C2 68.67(19) . . ?
C10 Fe1 C2 164.4(2) . . ?
C4 Fe1 C2 68.2(2) . . ?
C9 Fe1 C6 68.9(2) . . ?
C5 Fe1 C6 122.4(2) . . ?
C10 Fe1 C6 40.9(2) . . ?
C4 Fe1 C6 155.7(2) . . ?
C2 Fe1 C6 127.9(2) . . ?
C9 Fe1 C8 40.7(2) . . ?
C5 Fe1 C8 158.7(2) . . ?
C10 Fe1 C8 68.3(2) . . ?
C4 Fe1 C8 122.2(2) . . ?
C2 Fe1 C8 121.4(2) . . ?
C6 Fe1 C8 68.3(2) . . ?
C9 Fe1 C7 68.3(2) . . ?
C5 Fe1 C7 159.0(2) . . ?
C10 Fe1 C7 68.2(2) . . ?
C4 Fe1 C7 160.2(2) . . ?
C2 Fe1 C7 110.3(2) . . ?
C6 Fe1 C7 40.6(2) . . ?
C8 Fe1 C7 40.3(2) . . ?
C9 Fe1 C1 160.9(2) . . ?
C5 Fe1 C1 41.13(18) . . ?
C10 Fe1 C1 125.8(2) . . ?
C4 Fe1 C1 68.67(19) . . ?
C2 Fe1 C1 41.11(18) . . ?
C6 Fe1 C1 110.1(2) . . ?
C8 Fe1 C1 158.1(2) . . ?
C7 Fe1 C1 124.1(2) . . ?
C9 Fe1 C3 117.9(2) . . ?
C5 Fe1 C3 68.2(2) . . ?
C10 Fe1 C3 153.2(2) . . ?
C4 Fe1 C3 40.3(2) . . ?
C2 Fe1 C3 40.53(19) . . ?
C6 Fe1 C3 163.7(2) . . ?
C8 Fe1 C3 106.3(2) . . ?
C7 Fe1 C3 125.6(2) . . ?
C1 Fe1 C3 68.74(19) . . ?
C26 Fe2 C22 116.5(2) . . ?
C26 Fe2 C20 122.0(2) . . ?
C22 Fe2 C20 68.6(2) . . ?
C26 Fe2 C19 160.8(2) . . ?
C22 Fe2 C19 68.3(2) . . ?
C20 Fe2 C19 40.3(2) . . ?
C26 Fe2 C24 68.1(2) . . ?
C22 Fe2 C24 167.1(2) . . ?
C20 Fe2 C24 120.3(2) . . ?
C19 Fe2 C24 111.6(2) . . ?
C26 Fe2 C25 40.6(2) . . ?
C22 Fe2 C25 150.2(2) . . ?
C20 Fe2 C25 105.1(2) . . ?
C19 Fe2 C25 126.5(2) . . ?
C24 Fe2 C25 40.5(2) . . ?
C26 Fe2 C21 102.6(2) . . ?
C22 Fe2 C21 40.6(2) . . ?
C20 Fe2 C21 41.1(2) . . ?
C19 Fe2 C21 68.4(2) . . ?
C24 Fe2 C21 152.1(2) . . ?
C25 Fe2 C21 115.5(2) . . ?
C26 Fe2 C27 40.6(3) . . ?
C22 Fe2 C27 107.4(2) . . ?
C20 Fe2 C27 159.8(3) . . ?
C19 Fe2 C27 158.4(2) . . ?
C24 Fe2 C27 67.6(3) . . ?
C25 Fe2 C27 68.0(2) . . ?
C21 Fe2 C27 123.1(3) . . ?
C26 Fe2 C23 68.4(3) . . ?
C22 Fe2 C23 128.5(2) . . ?
C20 Fe2 C23 156.6(3) . . ?
C19 Fe2 C23 124.7(2) . . ?
C24 Fe2 C23 40.2(2) . . ?
C25 Fe2 C23 68.2(2) . . ?
C21 Fe2 C23 162.4(3) . . ?
C27 Fe2 C23 40.4(3) . . ?
C26 Fe2 C18 153.8(2) . . ?
C22 Fe2 C18 40.87(19) . . ?
C20 Fe2 C18 68.2(2) . . ?
C19 Fe2 C18 40.35(19) . . ?
C24 Fe2 C18 130.8(2) . . ?
C25 Fe2 C18 165.6(2) . . ?
C21 Fe2 C18 68.4(2) . . ?
C27 Fe2 C18 122.6(2) . . ?
C23 Fe2 C18 112.6(2) . . ?
C17 S1 C14 91.4(3) . . ?
C5 C1 C2 106.6(4) . . ?
C5 C1 C11 125.9(4) . . ?
C2 C1 C11 125.7(4) . . ?
C5 C1 Fe1 69.1(3) . . ?
C2 C1 Fe1 69.2(3) . . ?
C11 C1 Fe1 138.4(3) . . ?
C3 C2 C1 108.3(4) . . ?
C3 C2 Fe1 70.1(3) . . ?
C1 C2 Fe1 69.7(3) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 Fe1 69.5(3) . . ?
C2 C3 Fe1 69.4(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 108.7(4) . . ?
C5 C4 Fe1 69.7(3) . . ?
C3 C4 Fe1 70.2(3) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 108.3(4) . . ?
C4 C5 Fe1 69.9(3) . . ?
C1 C5 Fe1 69.8(3) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 107.4(5) . . ?
C7 C6 Fe1 69.7(3) . . ?
C10 C6 Fe1 69.5(3) . . ?
C7 C6 H6 126.3 . . ?
C10 C6 H6 126.3 . . ?
Fe1 C6 H6 126.3 . . ?
C8 C7 C6 108.6(5) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 Fe1 69.7(3) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 125.7 . . ?
C7 C8 C9 108.2(5) . . ?
C7 C8 Fe1 69.8(3) . . ?
C9 C8 Fe1 69.3(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 107.7(5) . . ?
C8 C9 Fe1 70.1(3) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 108.0(5) . . ?
C9 C10 Fe1 69.3(3) . . ?
C6 C10 Fe1 69.7(3) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C29 111.5(4) . . ?
C12 C11 C1 122.0(4) . . ?
C29 C11 C1 126.5(4) . . ?
C12 C11 Ru2 68.7(3) . . ?
C29 C11 Ru2 70.5(3) . . ?
C1 C11 Ru2 130.7(3) . . ?
C11 C12 C13 122.7(4) . . ?
C11 C12 Ru1 117.8(3) . . ?
C13 C12 Ru1 117.7(3) . . ?
C11 C12 Ru2 74.4(3) . . ?
C13 C12 Ru2 128.8(3) . . ?
Ru1 C12 Ru2 79.78(16) . . ?
O1 C13 C14 120.8(5) . . ?
O1 C13 C12 123.1(5) . . ?
C14 C13 C12 116.0(4) . . ?
C15 C14 C13 130.4(5) . . ?
C15 C14 S1 111.2(4) . . ?
C13 C14 S1 118.3(4) . . ?
C14 C15 C16 112.3(5) . . ?
C14 C15 H15 123.9 . . ?
C16 C15 H15 123.9 . . ?
C17 C16 C15 112.6(6) . . ?
C17 C16 H16 123.7 . . ?
C15 C16 H16 123.7 . . ?
C16 C17 S1 112.4(5) . . ?
C16 C17 H17 123.8 . . ?
S1 C17 H17 123.8 . . ?
C19 C18 C22 106.7(4) . . ?
C19 C18 C28 124.0(4) . . ?
C22 C18 C28 128.3(4) . . ?
C19 C18 Fe2 68.7(3) . . ?
C22 C18 Fe2 68.2(3) . . ?
C28 C18 Fe2 136.2(3) . . ?
C20 C19 C18 109.2(5) . . ?
C20 C19 Fe2 69.7(3) . . ?
C18 C19 Fe2 71.0(3) . . ?
C20 C19 H19 125.4 . . ?
C18 C19 H19 125.4 . . ?
Fe2 C19 H19 125.4 . . ?
C19 C20 C21 107.9(5) . . ?
C19 C20 Fe2 69.9(3) . . ?
C21 C20 Fe2 69.7(3) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe2 C20 H20 126.0 . . ?
C22 C21 C20 107.4(5) . . ?
C22 C21 Fe2 69.3(3) . . ?
C20 C21 Fe2 69.3(3) . . ?
C22 C21 H21 126.3 . . ?
C20 C21 H21 126.3 . . ?
Fe2 C21 H21 126.3 . . ?
C21 C22 C18 108.6(5) . . ?
C21 C22 Fe2 70.1(3) . . ?
C18 C22 Fe2 70.9(3) . . ?
C21 C22 H22 125.7 . . ?
C18 C22 H22 125.7 . . ?
Fe2 C22 H22 125.7 . . ?
C24 C23 C27 107.1(5) . . ?
C24 C23 Fe2 69.4(3) . . ?
C27 C23 Fe2 69.4(4) . . ?
C24 C23 H23 126.5 . . ?
C27 C23 H23 126.5 . . ?
Fe2 C23 H23 126.5 . . ?
C23 C24 C25 109.1(5) . . ?
C23 C24 Fe2 70.4(3) . . ?
C25 C24 Fe2 69.8(3) . . ?
C23 C24 H24 125.5 . . ?
C25 C24 H24 125.5 . . ?
Fe2 C24 H24 125.5 . . ?
C26 C25 C24 107.4(5) . . ?
C26 C25 Fe2 69.1(3) . . ?
C24 C25 Fe2 69.7(3) . . ?
C26 C25 H25 126.3 . . ?
C24 C25 H25 126.3 . . ?
Fe2 C25 H25 126.3 . . ?
C27 C26 C25 108.0(5) . . ?
C27 C26 Fe2 70.3(3) . . ?
C25 C26 Fe2 70.3(3) . . ?
C27 C26 H26 126.0 . . ?
C25 C26 H26 126.0 . . ?
Fe2 C26 H26 126.0 . . ?
C26 C27 C23 108.5(5) . . ?
C26 C27 Fe2 69.1(3) . . ?
C23 C27 Fe2 70.2(3) . . ?
C26 C27 H27 125.7 . . ?
C23 C27 H27 125.7 . . ?
Fe2 C27 H27 125.7 . . ?
C29 C28 C18 118.1(4) . . ?
C29 C28 Ru1 114.8(3) . . ?
C18 C28 Ru1 125.6(3) . . ?
C29 C28 Ru2 71.0(2) . . ?
C18 C28 Ru2 131.2(3) . . ?
Ru1 C28 Ru2 77.84(15) . . ?
C28 C29 C11 116.7(4) . . ?
C28 C29 C30 122.5(4) . . ?
C11 C29 C30 120.7(4) . . ?
C28 C29 Ru2 72.5(3) . . ?
C11 C29 Ru2 72.2(2) . . ?
C30 C29 Ru2 127.6(3) . . ?
O2 C30 C31 122.9(4) . . ?
O2 C30 C29 122.7(4) . . ?
C31 C30 C29 114.4(4) . . ?
C30 C31 C32 126.5(4) . . ?
C30 C31 S2 119.8(4) . . ?
C32 C31 S2 113.7(3) . . ?
C33 C32 C31 104.6(4) . . ?
C33 C32 H32 127.7 . . ?
C31 C32 H32 127.7 . . ?
C34 C33 C32 115.6(5) . . ?
C34 C33 H33 122.2 . . ?
C32 C33 H33 122.2 . . ?
C33 C34 S2 114.1(4) . . ?
C33 C34 H34 122.9 . . ?
S2 C34 H34 122.9 . . ?
O3 C35 Ru1 174.4(4) . . ?
O4 C36 Ru1 176.6(6) . . ?
O5 C37 Ru1 173.5(4) . . ?
O6 C38 Ru2 179.3(5) . . ?
O7 C39 Ru2 170.5(5) . . ?
O8 C40 Ru2 178.0(5) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C41 117.4(12) . . ?
C43 C42 H42A 107.9 . . ?
C41 C42 H42A 107.9 . . ?
C43 C42 H42B 107.9 . . ?
C41 C42 H42B 107.9 . . ?
H42A C42 H42B 107.2 . . ?
C42 C43 C43 119.1(14) . 2_566 ?
C42 C43 H43A 107.5 . . ?
C43 C43 H43A 107.5 2_566 . ?
C42 C43 H43B 107.5 . . ?
C43 C43 H43B 107.5 2_566 . ?
H43A C43 H43B 107.0 . . ?
C34 S2 C31 92.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1833765'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H12 Fe O11 Ru3 S'
_chemical_formula_weight         903.49

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   17.659(3)
_cell_length_b                   10.0342(19)
_cell_length_c                   33.191(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.971(5)
_cell_angle_gamma                90.00
_cell_volume                     5753.4(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    45518
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7508
_exptl_absorpt_correction_T_max  0.8121
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76940
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5660
_reflns_number_gt                5227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0138P)²+20.1280P] 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_number_reflns         5660
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_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 0.118988(13) 0.62705(2) 0.184213(7) 0.02097(6) Uani 1 1 d . . .
Ru3 Ru 0.059920(13) 0.36679(2) 0.171576(7) 0.02121(6) Uani 1 1 d . . .
Ru2 Ru 0.167541(12) 0.45670(2) 0.129787(7) 0.01771(6) Uani 1 1 d . . .
Fe1 Fe -0.03091(2) 0.84313(4) 0.070444(13) 0.02006(9) Uani 1 1 d . . .
S1 S -0.14893(5) 0.38037(8) 0.02459(3) 0.03071(18) Uani 1 1 d . . .
C12 C 0.04031(15) 0.4751(3) 0.11497(8) 0.0165(6) Uani 1 1 d . . .
C1 C 0.05801(15) 0.7122(3) 0.09026(8) 0.0176(6) Uani 1 1 d . . .
C13 C -0.00725(16) 0.4175(3) 0.07656(8) 0.0198(6) Uani 1 1 d . . .
O1 O 0.02048(12) 0.3569(2) 0.05124(7) 0.0326(5) Uani 1 1 d . . .
C21 C 0.21699(16) 0.5783(3) 0.10005(9) 0.0237(6) Uani 1 1 d . . .
C25 C -0.03812(19) 0.2722(3) 0.16193(9) 0.0277(7) Uani 1 1 d . . .
C14 C -0.09205(16) 0.4301(3) 0.07069(9) 0.0199(6) Uani 1 1 d . . .
C3 C 0.07063(16) 0.9176(3) 0.05981(9) 0.0250(6) Uani 1 1 d . . .
H3 H 0.0824 1.0137 0.0560 0.030 Uiso 1 1 calc R . .
O7 O 0.31554(14) 0.3819(3) 0.19153(8) 0.0494(7) Uani 1 1 d . . .
O9 O -0.09413(13) 0.2138(2) 0.15643(8) 0.0392(6) Uani 1 1 d . . .
O5 O 0.24563(13) 0.6496(2) 0.08133(8) 0.0363(6) Uani 1 1 d . . .
C5 C 0.02940(16) 0.7011(3) 0.04639(8) 0.0206(6) Uani 1 1 d . . .
H5 H 0.0069 0.6191 0.0314 0.025 Uiso 1 1 calc R . .
C20 C 0.1793(2) 0.5879(4) 0.23974(10) 0.0348(8) Uani 1 1 d . . .
C23 C 0.26178(19) 0.4101(3) 0.16785(10) 0.0298(7) Uani 1 1 d . . .
C10 C -0.14454(18) 0.7878(4) 0.05767(12) 0.0366(8) Uani 1 1 d . . .
H10 H -0.1660 0.7032 0.0439 0.044 Uiso 1 1 calc R . .
C4 C 0.03746(17) 0.8270(3) 0.02813(9) 0.0245(6) Uani 1 1 d . . .
H4 H 0.0216 0.8486 -0.0019 0.029 Uiso 1 1 calc R . .
O4 O 0.21566(17) 0.5639(3) 0.27125(8) 0.0573(8) Uani 1 1 d . . .
C9 C -0.13478(19) 0.9093(4) 0.03774(12) 0.0407(9) Uani 1 1 d . . .
H9 H -0.1480 0.9254 0.0074 0.049 Uiso 1 1 calc R . .
C8 C -0.1027(2) 1.0037(4) 0.06811(13) 0.0436(10) Uani 1 1 d . . .
H8 H -0.0894 1.0983 0.0630 0.052 Uiso 1 1 calc R . .
C11 C 0.06498(15) 0.6076(3) 0.12198(8) 0.0164(6) Uani 1 1 d . . .
C2 C 0.08318(16) 0.8481(3) 0.09789(9) 0.0225(6) Uani 1 1 d . . .
H2 H 0.1052 0.8874 0.1255 0.027 Uiso 1 1 calc R . .
O8 O 0.14216(15) 0.1225(2) 0.14600(8) 0.0436(6) Uani 1 1 d . . .
O6 O 0.17922(13) 0.2545(2) 0.06208(8) 0.0372(6) Uani 1 1 d . . .
C15 C -0.13801(15) 0.4739(3) 0.09839(9) 0.0176(6) Uani 1 1 d . . .
H15 H -0.1182 0.5048 0.1256 0.021 Uiso 1 1 calc R . .
O11 O -0.04427(13) 0.5637(3) 0.20623(7) 0.0408(6) Uani 1 1 d . . .
C22 C 0.17218(16) 0.3298(3) 0.08659(10) 0.0248(7) Uani 1 1 d . . .
C16 C -0.21754(17) 0.4649(3) 0.07980(11) 0.0305(7) Uani 1 1 d . . .
H16 H -0.2577 0.4903 0.0934 0.037 Uiso 1 1 calc R . .
C24 C 0.11666(19) 0.2235(3) 0.15244(10) 0.0299(7) Uani 1 1 d . . .
C17 C -0.23111(18) 0.4169(3) 0.04099(11) 0.0332(8) Uani 1 1 d . . .
H17 H -0.2815 0.4049 0.0246 0.040 Uiso 1 1 calc R . .
C6 C -0.11851(19) 0.8073(4) 0.10060(11) 0.0361(8) Uani 1 1 d . . .
H6 H -0.1181 0.7384 0.1224 0.043 Uiso 1 1 calc R . .
C7 C -0.0922(2) 0.9397(4) 0.10729(12) 0.0392(9) Uani 1 1 d . . .
H7 H -0.0704 0.9814 0.1346 0.047 Uiso 1 1 calc R . .
C27 C 0.00928(18) 0.5262(3) 0.19477(9) 0.0281(7) Uani 1 1 d . . .
C26 C 0.0981(2) 0.2975(4) 0.22678(10) 0.0377(8) Uani 1 1 d . . .
O2 O 0.02990(18) 0.8711(3) 0.20471(9) 0.0562(8) Uani 1 1 d . . .
C19 C 0.20226(18) 0.7329(3) 0.17387(9) 0.0266(7) Uani 1 1 d . . .
C18 C 0.0625(2) 0.7793(4) 0.19761(10) 0.0342(8) Uani 1 1 d . . .
O10 O 0.1210(2) 0.2557(3) 0.25890(8) 0.0670(9) Uani 1 1 d . . .
O3 O 0.24997(13) 0.8033(3) 0.16896(7) 0.0381(6) Uani 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 C19 1.902(3) . ?
Ru1 C18 1.926(4) . ?
Ru1 C20 1.967(3) . ?
Ru1 C11 2.097(3) . ?
Ru1 C27 2.276(3) . ?
Ru1 Ru2 2.7501(5) . ?
Ru1 Ru3 2.8111(6) . ?
Ru3 C24 1.933(4) . ?
Ru3 C25 1.942(3) . ?
Ru3 C26 1.945(3) . ?
Ru3 C27 2.058(3) . ?
Ru3 C12 2.136(3) . ?
Ru3 Ru2 2.7282(5) . ?
Ru2 C21 1.893(3) . ?
Ru2 C23 1.927(3) . ?
Ru2 C22 1.932(3) . ?
Ru2 C12 2.206(3) . ?
Ru2 C11 2.333(3) . ?
Fe1 C2 2.032(3) . ?
Fe1 C5 2.038(3) . ?
Fe1 C7 2.038(3) . ?
Fe1 C9 2.039(3) . ?
Fe1 C4 2.040(3) . ?
Fe1 C3 2.040(3) . ?
Fe1 C10 2.040(3) . ?
Fe1 C6 2.041(3) . ?
Fe1 C8 2.041(3) . ?
Fe1 C1 2.048(3) . ?
S1 C17 1.693(3) . ?
S1 C14 1.721(3) . ?
C12 C11 1.403(4) . ?
C12 C13 1.490(4) . ?
C1 C2 1.441(4) . ?
C1 C5 1.443(4) . ?
C1 C11 1.474(4) . ?
C13 O1 1.220(3) . ?
C13 C14 1.475(4) . ?
C21 O5 1.133(4) . ?
C25 O9 1.132(4) . ?
C14 C15 1.416(4) . ?
C3 C2 1.420(4) . ?
C3 C4 1.421(4) . ?
C3 H3 1.0000 . ?
O7 C23 1.136(4) . ?
C5 C4 1.420(4) . ?
C5 H5 1.0000 . ?
C20 O4 1.134(4) . ?
C10 C9 1.414(5) . ?
C10 C6 1.417(5) . ?
C10 H10 1.0000 . ?
C4 H4 1.0000 . ?
C9 C8 1.414(6) . ?
C9 H9 1.0000 . ?
C8 C7 1.428(5) . ?
C8 H8 1.0000 . ?
C2 H2 1.0000 . ?
O8 C24 1.147(4) . ?
O6 C22 1.136(4) . ?
C15 C16 1.415(4) . ?
C15 H15 0.9500 . ?
O11 C27 1.153(4) . ?
C16 C17 1.349(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C6 C7 1.410(5) . ?
C6 H6 1.0000 . ?
C7 H7 1.0000 . ?
C26 O10 1.139(4) . ?
O2 C18 1.137(4) . ?
C19 O3 1.137(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Ru1 C18 93.18(14) . . ?
C19 Ru1 C20 89.55(13) . . ?
C18 Ru1 C20 98.48(15) . . ?
C19 Ru1 C11 94.88(11) . . ?
C18 Ru1 C11 98.62(12) . . ?
C20 Ru1 C11 162.06(13) . . ?
C19 Ru1 C27 172.12(13) . . ?
C18 Ru1 C27 79.58(14) . . ?
C20 Ru1 C27 94.55(13) . . ?
C11 Ru1 C27 83.25(10) . . ?
C19 Ru1 Ru2 82.56(9) . . ?
C18 Ru1 Ru2 153.07(10) . . ?
C20 Ru1 Ru2 108.03(11) . . ?
C11 Ru1 Ru2 55.61(7) . . ?
C27 Ru1 Ru2 102.47(8) . . ?
C19 Ru1 Ru3 140.24(9) . . ?
C18 Ru1 Ru3 125.26(10) . . ?
C20 Ru1 Ru3 93.80(10) . . ?
C11 Ru1 Ru3 71.80(8) . . ?
C27 Ru1 Ru3 46.26(8) . . ?
Ru2 Ru1 Ru3 58.746(12) . . ?
C24 Ru3 C25 95.02(13) . . ?
C24 Ru3 C26 86.65(15) . . ?
C25 Ru3 C26 95.95(14) . . ?
C24 Ru3 C27 174.68(13) . . ?
C25 Ru3 C27 89.98(13) . . ?
C26 Ru3 C27 91.03(14) . . ?
C24 Ru3 C12 95.17(12) . . ?
C25 Ru3 C12 97.31(11) . . ?
C26 Ru3 C12 166.40(13) . . ?
C27 Ru3 C12 85.97(11) . . ?
C24 Ru3 Ru2 67.41(9) . . ?
C25 Ru3 Ru2 140.27(9) . . ?
C26 Ru3 Ru2 117.09(11) . . ?
C27 Ru3 Ru2 109.62(9) . . ?
C12 Ru3 Ru2 52.22(7) . . ?
C24 Ru3 Ru1 122.57(10) . . ?
C25 Ru3 Ru1 140.27(9) . . ?
C26 Ru3 Ru1 98.41(11) . . ?
C27 Ru3 Ru1 53.05(9) . . ?
C12 Ru3 Ru1 69.26(8) . . ?
Ru2 Ru3 Ru1 59.509(10) . . ?
C21 Ru2 C23 93.97(13) . . ?
C21 Ru2 C22 86.73(13) . . ?
C23 Ru2 C22 99.37(13) . . ?
C21 Ru2 C12 112.85(11) . . ?
C23 Ru2 C12 150.20(12) . . ?
C22 Ru2 C12 95.04(11) . . ?
C21 Ru2 C11 87.43(11) . . ?
C23 Ru2 C11 140.83(12) . . ?
C22 Ru2 C11 119.78(11) . . ?
C12 Ru2 C11 35.86(10) . . ?
C21 Ru2 Ru3 157.45(9) . . ?
C23 Ru2 Ru3 100.62(10) . . ?
C22 Ru2 Ru3 107.49(9) . . ?
C12 Ru2 Ru3 49.93(7) . . ?
C11 Ru2 Ru3 70.40(7) . . ?
C21 Ru2 Ru1 100.50(9) . . ?
C23 Ru2 Ru1 93.71(10) . . ?
C22 Ru2 Ru1 164.61(9) . . ?
C12 Ru2 Ru1 69.66(7) . . ?
C11 Ru2 Ru1 47.86(6) . . ?
Ru3 Ru2 Ru1 61.745(13) . . ?
C2 Fe1 C5 69.07(12) . . ?
C2 Fe1 C7 108.66(14) . . ?
C5 Fe1 C7 162.34(13) . . ?
C2 Fe1 C9 158.34(14) . . ?
C5 Fe1 C9 120.30(14) . . ?
C7 Fe1 C9 68.50(16) . . ?
C2 Fe1 C4 68.73(12) . . ?
C5 Fe1 C4 40.77(12) . . ?
C7 Fe1 C4 156.17(14) . . ?
C9 Fe1 C4 104.77(14) . . ?
C2 Fe1 C3 40.82(12) . . ?
C5 Fe1 C3 68.83(12) . . ?
C7 Fe1 C3 121.67(14) . . ?
C9 Fe1 C3 120.98(14) . . ?
C4 Fe1 C3 40.78(12) . . ?
C2 Fe1 C10 160.19(13) . . ?
C5 Fe1 C10 107.44(14) . . ?
C7 Fe1 C10 68.42(16) . . ?
C9 Fe1 C10 40.57(14) . . ?
C4 Fe1 C10 122.17(14) . . ?
C3 Fe1 C10 157.79(14) . . ?
C2 Fe1 C6 124.49(14) . . ?
C5 Fe1 C6 125.42(13) . . ?
C7 Fe1 C6 40.42(14) . . ?
C9 Fe1 C6 68.20(15) . . ?
C4 Fe1 C6 160.17(14) . . ?
C3 Fe1 C6 158.78(14) . . ?
C10 Fe1 C6 40.64(15) . . ?
C2 Fe1 C8 123.19(15) . . ?
C5 Fe1 C8 155.17(14) . . ?
C7 Fe1 C8 40.97(14) . . ?
C9 Fe1 C8 40.55(16) . . ?
C4 Fe1 C8 119.21(13) . . ?
C3 Fe1 C8 105.38(14) . . ?
C10 Fe1 C8 68.35(16) . . ?
C6 Fe1 C8 68.29(14) . . ?
C2 Fe1 C1 41.34(11) . . ?
C5 Fe1 C1 41.36(11) . . ?
C7 Fe1 C1 125.41(13) . . ?
C9 Fe1 C1 157.63(14) . . ?
C4 Fe1 C1 69.29(11) . . ?
C3 Fe1 C1 69.37(12) . . ?
C10 Fe1 C1 123.20(13) . . ?
C6 Fe1 C1 109.76(13) . . ?
C8 Fe1 C1 161.25(15) . . ?
C17 S1 C14 91.85(15) . . ?
C11 C12 C13 127.6(2) . . ?
C11 C12 Ru3 110.38(18) . . ?
C13 C12 Ru3 121.0(2) . . ?
C11 C12 Ru2 77.03(15) . . ?
C13 C12 Ru2 121.70(18) . . ?
Ru3 C12 Ru2 77.84(9) . . ?
C2 C1 C5 106.3(2) . . ?
C2 C1 C11 124.9(2) . . ?
C5 C1 C11 128.8(3) . . ?
C2 C1 Fe1 68.73(16) . . ?
C5 C1 Fe1 68.94(15) . . ?
C11 C1 Fe1 129.13(19) . . ?
O1 C13 C14 119.6(3) . . ?
O1 C13 C12 123.2(3) . . ?
C14 C13 C12 117.2(2) . . ?
O5 C21 Ru2 178.2(3) . . ?
O9 C25 Ru3 178.1(3) . . ?
C15 C14 C13 130.1(3) . . ?
C15 C14 S1 111.1(2) . . ?
C13 C14 S1 118.8(2) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 Fe1 69.30(16) . . ?
C4 C3 Fe1 69.60(16) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 Fe1 69.67(16) . . ?
C1 C5 Fe1 69.70(15) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
O4 C20 Ru1 178.0(3) . . ?
O7 C23 Ru2 177.1(3) . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 69.7(2) . . ?
C6 C10 Fe1 69.73(19) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 Fe1 69.56(16) . . ?
C3 C4 Fe1 69.62(17) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.8(2) . . ?
C10 C9 Fe1 69.76(19) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 Fe1 69.64(19) . . ?
C7 C8 Fe1 69.41(18) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 126.1 . . ?
C12 C11 C1 125.4(2) . . ?
C12 C11 Ru1 108.28(19) . . ?
C1 C11 Ru1 126.2(2) . . ?
C12 C11 Ru2 67.10(15) . . ?
C1 C11 Ru2 119.29(17) . . ?
Ru1 C11 Ru2 76.53(8) . . ?
C3 C2 C1 108.8(3) . . ?
C3 C2 Fe1 69.88(16) . . ?
C1 C2 Fe1 69.93(16) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 125.6 . . ?
C16 C15 C14 110.4(3) . . ?
C16 C15 H15 124.8 . . ?
C14 C15 H15 124.8 . . ?
O6 C22 Ru2 176.2(3) . . ?
C17 C16 C15 113.7(3) . . ?
C17 C16 H16 123.1 . . ?
C15 C16 H16 123.1 . . ?
O8 C24 Ru3 165.6(3) . . ?
C16 C17 S1 113.0(2) . . ?
C16 C17 H17 123.5 . . ?
S1 C17 H17 123.5 . . ?
C7 C6 C10 108.4(3) . . ?
C7 C6 Fe1 69.68(19) . . ?
C10 C6 Fe1 69.64(18) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C8 107.7(4) . . ?
C6 C7 Fe1 69.89(19) . . ?
C8 C7 Fe1 69.62(19) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 126.1 . . ?
O11 C27 Ru3 145.8(3) . . ?
O11 C27 Ru1 133.4(3) . . ?
Ru3 C27 Ru1 80.69(11) . . ?
O10 C26 Ru3 179.2(4) . . ?
O3 C19 Ru1 175.3(3) . . ?
O2 C18 Ru1 178.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1833764'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 Fe2 O8 Ru2'
_chemical_formula_weight         998.50

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'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.8872(5)
_cell_length_b                   24.2002(12)
_cell_length_c                   15.6004(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.503(2)
_cell_angle_gamma                90.00
_cell_volume                     3708.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    43280
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            89603
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7292
_reflns_number_gt                6412
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0164P)²+4.5840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7292
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_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 0.024845(19) 0.296823(7) 0.997044(12) 0.01694(5) Uani 1 1 d . . .
Ru2 Ru 0.284483(18) 0.298506(7) 1.075096(12) 0.01487(5) Uani 1 1 d . . .
Fe1 Fe 0.46652(3) 0.425332(13) 0.84771(2) 0.01759(8) Uani 1 1 d . . .
Fe2 Fe 0.51107(4) 0.154771(13) 0.95993(2) 0.01863(8) Uani 1 1 d . . .
C1 C 0.4172(2) 0.34894(9) 0.90279(14) 0.0160(5) Uani 1 1 d . . .
C2 C 0.5277(2) 0.37628(10) 0.95305(16) 0.0218(5) Uani 1 1 d . . .
H2 H 0.5301 0.3872 1.0137 0.026 Uiso 1 1 calc R . .
C3 C 0.6346(3) 0.38416(10) 0.89973(17) 0.0269(6) Uani 1 1 d . . .
H3 H 0.7238 0.4006 0.9179 0.032 Uiso 1 1 calc R . .
C4 C 0.5902(3) 0.36315(10) 0.81697(17) 0.0254(6) Uani 1 1 d . . .
H4 H 0.6433 0.3626 0.7676 0.030 Uiso 1 1 calc R . .
C5 C 0.4566(3) 0.34206(9) 0.81797(15) 0.0200(5) Uani 1 1 d . . .
H5 H 0.4006 0.3255 0.7688 0.024 Uiso 1 1 calc R . .
C6 C 0.3565(3) 0.49612(10) 0.8666(2) 0.0358(7) Uani 1 1 d . . .
H6 H 0.2949 0.5013 0.9110 0.043 Uiso 1 1 calc R . .
C7 C 0.4961(3) 0.50725(10) 0.8760(2) 0.0374(7) Uani 1 1 d . . .
H7 H 0.5490 0.5223 0.9277 0.045 Uiso 1 1 calc R . .
C8 C 0.5470(3) 0.49397(11) 0.7978(2) 0.0426(8) Uani 1 1 d . . .
H8 H 0.6411 0.4986 0.7849 0.051 Uiso 1 1 calc R . .
C9 C 0.4369(4) 0.47471(11) 0.74075(19) 0.0442(8) Uani 1 1 d . . .
H9 H 0.4409 0.4629 0.6810 0.053 Uiso 1 1 calc R . .
C10 C 0.3203(3) 0.47610(11) 0.7837(2) 0.0375(7) Uani 1 1 d . . .
H10 H 0.2287 0.4648 0.7596 0.045 Uiso 1 1 calc R . .
C11 C 0.2995(2) 0.32029(9) 0.93531(14) 0.0153(5) Uani 1 1 d . . .
C12 C 0.1807(2) 0.34497(9) 0.95984(14) 0.0163(5) Uani 1 1 d . . .
C13 C 0.1509(2) 0.40528(9) 0.95159(15) 0.0180(5) Uani 1 1 d . . .
C14 C 0.0669(2) 0.42142(9) 0.86944(15) 0.0192(5) Uani 1 1 d . . .
C15 C 0.0577(3) 0.38826(10) 0.79634(16) 0.0242(5) Uani 1 1 d . . .
H15 H 0.1033 0.3546 0.7981 0.029 Uiso 1 1 calc R . .
C16 C -0.0189(3) 0.40482(11) 0.72075(17) 0.0311(6) Uani 1 1 d . . .
H16 H -0.0242 0.3824 0.6720 0.037 Uiso 1 1 calc R . .
C17 C -0.0870(3) 0.45454(12) 0.71806(19) 0.0349(7) Uani 1 1 d . . .
H17 H -0.1390 0.4657 0.6676 0.042 Uiso 1 1 calc R . .
C18 C -0.0778(3) 0.48799(11) 0.7908(2) 0.0344(7) Uani 1 1 d . . .
H18 H -0.1234 0.5217 0.7886 0.041 Uiso 1 1 calc R . .
C19 C -0.0019(3) 0.47177(10) 0.86599(17) 0.0257(6) Uani 1 1 d . . .
H19 H 0.0035 0.4944 0.9144 0.031 Uiso 1 1 calc R . .
C20 C 0.4056(2) 0.22416(9) 0.91328(14) 0.0170(5) Uani 1 1 d . . .
C21 C 0.3808(3) 0.17790(9) 0.85571(15) 0.0199(5) Uani 1 1 d . . .
H21 H 0.2918 0.1613 0.8374 0.024 Uiso 1 1 calc R . .
C22 C 0.5073(3) 0.16076(10) 0.82959(15) 0.0230(5) Uani 1 1 d . . .
H22 H 0.5206 0.1302 0.7902 0.028 Uiso 1 1 calc R . .
C23 C 0.6111(3) 0.19503(10) 0.87075(16) 0.0232(5) Uani 1 1 d . . .
H23 H 0.7085 0.1923 0.8649 0.028 Uiso 1 1 calc R . .
C24 C 0.5494(2) 0.23392(9) 0.92234(16) 0.0202(5) Uani 1 1 d . . .
H24 H 0.5974 0.2624 0.9588 0.024 Uiso 1 1 calc R . .
C25 C 0.4608(3) 0.13269(11) 1.07933(17) 0.0280(6) Uani 1 1 d . . .
H25 H 0.3973 0.1523 1.1125 0.034 Uiso 1 1 calc R . .
C26 C 0.4265(3) 0.08983(11) 1.01862(18) 0.0336(7) Uani 1 1 d . . .
H26 H 0.3353 0.0745 1.0027 0.040 Uiso 1 1 calc R . .
C27 C 0.5474(4) 0.07315(11) 0.9852(2) 0.0418(8) Uani 1 1 d . . .
H27 H 0.5546 0.0442 0.9421 0.050 Uiso 1 1 calc R . .
C28 C 0.6561(3) 0.10548(13) 1.0248(2) 0.0395(7) Uani 1 1 d . . .
H28 H 0.7515 0.1028 1.0138 0.047 Uiso 1 1 calc R . .
C29 C 0.6029(3) 0.14229(12) 1.08329(17) 0.0328(6) Uani 1 1 d . . .
H29 H 0.6549 0.1697 1.1196 0.039 Uiso 1 1 calc R . .
C30 C 0.2969(2) 0.25908(9) 0.94314(14) 0.0157(5) Uani 1 1 d . . .
C31 C 0.1774(2) 0.23999(9) 0.97566(15) 0.0170(5) Uani 1 1 d . . .
C32 C 0.1432(2) 0.18098(9) 0.99261(16) 0.0209(5) Uani 1 1 d . . .
C33 C 0.0590(2) 0.15055(10) 0.92149(17) 0.0242(5) Uani 1 1 d . . .
C34 C 0.0257(3) 0.17323(11) 0.84000(17) 0.0270(6) Uani 1 1 d . . .
H34 H 0.0604 0.2076 0.8272 0.032 Uiso 1 1 calc R . .
C35 C -0.0585(3) 0.14521(12) 0.7777(2) 0.0381(7) Uani 1 1 d . . .
H35 H -0.0809 0.1610 0.7237 0.046 Uiso 1 1 calc R . .
C36 C -0.1093(3) 0.09398(13) 0.7955(2) 0.0476(9) Uani 1 1 d . . .
H36 H -0.1666 0.0753 0.7538 0.057 Uiso 1 1 calc R . .
C37 C -0.0745(4) 0.07061(13) 0.8754(2) 0.0513(10) Uani 1 1 d . . .
H37 H -0.1078 0.0358 0.8870 0.062 Uiso 1 1 calc R . .
C38 C 0.0093(3) 0.09811(11) 0.9389(2) 0.0356(7) Uani 1 1 d . . .
H38 H 0.0323 0.0818 0.9926 0.043 Uiso 1 1 calc R . .
C39 C -0.0902(3) 0.29090(10) 0.89070(17) 0.0234(5) Uani 1 1 d . . .
C40 C -0.0689(3) 0.35954(10) 1.04149(16) 0.0230(5) Uani 1 1 d . . .
C41 C -0.0742(3) 0.24559(10) 1.06336(18) 0.0264(6) Uani 1 1 d . . .
C42 C 0.4774(3) 0.28751(11) 1.11224(16) 0.0272(6) Uani 1 1 d . . .
C43 C 0.2773(3) 0.36279(10) 1.14584(16) 0.0215(5) Uani 1 1 d . . .
C44 C 0.2212(3) 0.25601(10) 1.16562(16) 0.0235(5) Uani 1 1 d . . .
O1 O 0.18028(18) 0.43819(7) 1.00993(11) 0.0251(4) Uani 1 1 d . . .
O2 O 0.16438(18) 0.16037(7) 1.06429(11) 0.0263(4) Uani 1 1 d . . .
O3 O -0.15296(19) 0.28697(8) 0.82529(12) 0.0321(4) Uani 1 1 d . . .
O4 O -0.1207(2) 0.39656(8) 1.06840(12) 0.0328(4) Uani 1 1 d . . .
O5 O -0.1265(2) 0.21583(9) 1.10527(15) 0.0458(6) Uani 1 1 d . . .
O6 O 0.5883(2) 0.28238(10) 1.13714(14) 0.0455(6) Uani 1 1 d . . .
O7 O 0.2699(2) 0.39874(7) 1.19152(11) 0.0322(4) Uani 1 1 d . . .
O8 O 0.1820(2) 0.23291(7) 1.22136(12) 0.0326(4) Uani 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 C39 1.908(3) . ?
Ru1 C40 1.947(3) . ?
Ru1 C41 1.948(3) . ?
Ru1 C12 2.067(2) . ?
Ru1 C31 2.096(2) . ?
Ru1 Ru2 2.7141(3) . ?
Ru2 C44 1.909(3) . ?
Ru2 C43 1.913(2) . ?
Ru2 C42 1.948(3) . ?
Ru2 C11 2.265(2) . ?
Ru2 C12 2.266(2) . ?
Ru2 C31 2.272(2) . ?
Ru2 C30 2.285(2) . ?
Fe1 C3 2.027(2) . ?
Fe1 C4 2.031(2) . ?
Fe1 C8 2.034(3) . ?
Fe1 C7 2.045(3) . ?
Fe1 C9 2.046(3) . ?
Fe1 C2 2.062(2) . ?
Fe1 C10 2.066(3) . ?
Fe1 C5 2.068(2) . ?
Fe1 C6 2.068(3) . ?
Fe1 C1 2.119(2) . ?
Fe2 C22 2.035(2) . ?
Fe2 C21 2.035(2) . ?
Fe2 C27 2.038(3) . ?
Fe2 C28 2.043(3) . ?
Fe2 C23 2.043(2) . ?
Fe2 C26 2.045(3) . ?
Fe2 C24 2.051(2) . ?
Fe2 C25 2.052(3) . ?
Fe2 C29 2.055(3) . ?
Fe2 C20 2.065(2) . ?
C1 C5 1.431(3) . ?
C1 C2 1.432(3) . ?
C1 C11 1.492(3) . ?
C2 C3 1.430(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.411(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C10 1.389(4) . ?
C6 C7 1.398(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.409(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.406(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.398(5) . ?
C9 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C12 1.409(3) . ?
C11 C30 1.487(3) . ?
C12 C13 1.492(3) . ?
C13 O1 1.219(3) . ?
C13 C14 1.498(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.433(3) . ?
C20 C21 1.439(3) . ?
C20 C30 1.483(3) . ?
C21 C22 1.421(3) . ?
C21 H21 0.9800 . ?
C22 C23 1.415(4) . ?
C22 H22 0.9800 . ?
C23 C24 1.420(3) . ?
C23 H23 0.9800 . ?
C24 H24 0.9800 . ?
C25 C29 1.419(4) . ?
C25 C26 1.420(4) . ?
C25 H25 0.9800 . ?
C26 C27 1.417(4) . ?
C26 H26 0.9800 . ?
C27 C28 1.413(5) . ?
C27 H27 0.9800 . ?
C28 C29 1.419(4) . ?
C28 H28 0.9800 . ?
C29 H29 0.9800 . ?
C30 C31 1.414(3) . ?
C31 C32 1.498(3) . ?
C32 O2 1.221(3) . ?
C32 C33 1.503(4) . ?
C33 C34 1.390(4) . ?
C33 C38 1.398(3) . ?
C34 C35 1.383(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 O3 1.137(3) . ?
C40 O4 1.136(3) . ?
C41 O5 1.136(3) . ?
C42 O6 1.128(3) . ?
C43 O7 1.132(3) . ?
C44 O8 1.138(3) . ?

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
C39 Ru1 C40 96.16(10) . . ?
C39 Ru1 C41 97.34(11) . . ?
C40 Ru1 C41 91.08(10) . . ?
C39 Ru1 C12 100.85(10) . . ?
C40 Ru1 C12 93.48(10) . . ?
C41 Ru1 C12 160.65(10) . . ?
C39 Ru1 C31 100.44(9) . . ?
C40 Ru1 C31 161.58(10) . . ?
C41 Ru1 C31 94.65(9) . . ?
C12 Ru1 C31 75.65(9) . . ?
C39 Ru1 Ru2 146.28(7) . . ?
C40 Ru1 Ru2 107.03(7) . . ?
C41 Ru1 Ru2 106.15(8) . . ?
C12 Ru1 Ru2 54.56(6) . . ?
C31 Ru1 Ru2 54.55(6) . . ?
C44 Ru2 C43 88.55(10) . . ?
C44 Ru2 C42 95.65(11) . . ?
C43 Ru2 C42 92.20(10) . . ?
C44 Ru2 C11 154.22(9) . . ?
C43 Ru2 C11 112.14(9) . . ?
C42 Ru2 C11 98.60(10) . . ?
C44 Ru2 C12 134.24(10) . . ?
C43 Ru2 C12 90.64(9) . . ?
C42 Ru2 C12 130.10(10) . . ?
C11 Ru2 C12 36.23(8) . . ?
C44 Ru2 C31 90.17(9) . . ?
C43 Ru2 C31 148.87(9) . . ?
C42 Ru2 C31 118.87(9) . . ?
C11 Ru2 C31 64.14(8) . . ?
C12 Ru2 C31 68.49(8) . . ?
C44 Ru2 C30 119.81(9) . . ?
C43 Ru2 C30 150.28(9) . . ?
C42 Ru2 C30 93.47(9) . . ?
C11 Ru2 C30 38.15(8) . . ?
C12 Ru2 C30 63.75(8) . . ?
C31 Ru2 C30 36.17(8) . . ?
C44 Ru2 Ru1 87.20(8) . . ?
C43 Ru2 Ru1 100.14(7) . . ?
C42 Ru2 Ru1 167.41(7) . . ?
C11 Ru2 Ru1 74.53(6) . . ?
C12 Ru2 Ru1 48.01(6) . . ?
C31 Ru2 Ru1 48.73(6) . . ?
C30 Ru2 Ru1 74.57(6) . . ?
C3 Fe1 C4 40.69(11) . . ?
C3 Fe1 C8 102.48(12) . . ?
C4 Fe1 C8 104.04(11) . . ?
C3 Fe1 C7 107.42(12) . . ?
C4 Fe1 C7 133.97(12) . . ?
C8 Fe1 C7 40.41(13) . . ?
C3 Fe1 C9 130.46(13) . . ?
C4 Fe1 C9 105.94(12) . . ?
C8 Fe1 C9 40.30(13) . . ?
C7 Fe1 C9 67.29(12) . . ?
C3 Fe1 C2 40.93(10) . . ?
C4 Fe1 C2 68.37(10) . . ?
C8 Fe1 C2 133.07(12) . . ?
C7 Fe1 C2 111.35(11) . . ?
C9 Fe1 C2 171.20(13) . . ?
C3 Fe1 C10 169.40(11) . . ?
C4 Fe1 C10 137.22(12) . . ?
C8 Fe1 C10 67.19(12) . . ?
C7 Fe1 C10 66.61(12) . . ?
C9 Fe1 C10 39.75(13) . . ?
C2 Fe1 C10 148.59(12) . . ?
C3 Fe1 C5 68.08(10) . . ?
C4 Fe1 C5 40.49(10) . . ?
C8 Fe1 C5 136.11(11) . . ?
C7 Fe1 C5 174.46(12) . . ?
C9 Fe1 C5 112.79(11) . . ?
C2 Fe1 C5 67.66(9) . . ?
C10 Fe1 C5 117.28(11) . . ?
C3 Fe1 C6 140.41(12) . . ?
C4 Fe1 C6 171.16(11) . . ?
C8 Fe1 C6 67.24(11) . . ?
C7 Fe1 C6 39.72(12) . . ?
C9 Fe1 C6 66.66(12) . . ?
C2 Fe1 C6 118.33(11) . . ?
C10 Fe1 C6 39.27(12) . . ?
C5 Fe1 C6 145.77(11) . . ?
C3 Fe1 C1 67.94(9) . . ?
C4 Fe1 C1 67.76(9) . . ?
C8 Fe1 C1 170.27(11) . . ?
C7 Fe1 C1 142.38(11) . . ?
C9 Fe1 C1 145.29(12) . . ?
C2 Fe1 C1 40.05(9) . . ?
C10 Fe1 C1 122.29(10) . . ?
C5 Fe1 C1 39.94(9) . . ?
C6 Fe1 C1 121.06(10) . . ?
C22 Fe2 C21 40.87(9) . . ?
C22 Fe2 C27 104.18(11) . . ?
C21 Fe2 C27 120.19(12) . . ?
C22 Fe2 C28 117.95(11) . . ?
C21 Fe2 C28 154.35(11) . . ?
C27 Fe2 C28 40.52(13) . . ?
C22 Fe2 C23 40.62(10) . . ?
C21 Fe2 C23 68.66(10) . . ?
C27 Fe2 C23 120.36(11) . . ?
C28 Fe2 C23 104.42(11) . . ?
C22 Fe2 C26 122.69(11) . . ?
C21 Fe2 C26 108.36(11) . . ?
C27 Fe2 C26 40.60(12) . . ?
C28 Fe2 C26 68.24(12) . . ?
C23 Fe2 C26 157.74(11) . . ?
C22 Fe2 C24 68.33(10) . . ?
C21 Fe2 C24 68.62(10) . . ?
C27 Fe2 C24 157.83(12) . . ?
C28 Fe2 C24 123.02(12) . . ?
C23 Fe2 C24 40.59(9) . . ?
C26 Fe2 C24 160.73(11) . . ?
C22 Fe2 C25 161.20(11) . . ?
C21 Fe2 C25 126.87(10) . . ?
C27 Fe2 C25 68.15(12) . . ?
C28 Fe2 C25 68.11(11) . . ?
C23 Fe2 C25 158.11(11) . . ?
C26 Fe2 C25 40.55(11) . . ?
C24 Fe2 C25 125.05(10) . . ?
C22 Fe2 C29 154.48(11) . . ?
C21 Fe2 C29 163.96(10) . . ?
C27 Fe2 C29 68.10(12) . . ?
C28 Fe2 C29 40.50(12) . . ?
C23 Fe2 C29 120.75(11) . . ?
C26 Fe2 C29 68.13(12) . . ?
C24 Fe2 C29 109.19(11) . . ?
C25 Fe2 C29 40.42(11) . . ?
C22 Fe2 C20 68.82(9) . . ?
C21 Fe2 C20 41.07(9) . . ?
C27 Fe2 C20 157.98(12) . . ?
C28 Fe2 C20 161.33(12) . . ?
C23 Fe2 C20 68.68(9) . . ?
C26 Fe2 C20 124.52(11) . . ?
C24 Fe2 C20 40.73(9) . . ?
C25 Fe2 C20 111.52(10) . . ?
C29 Fe2 C20 126.97(11) . . ?
C5 C1 C2 106.8(2) . . ?
C5 C1 C11 124.4(2) . . ?
C2 C1 C11 127.2(2) . . ?
C5 C1 Fe1 68.11(12) . . ?
C2 C1 Fe1 67.83(13) . . ?
C11 C1 Fe1 140.12(16) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe1 68.22(14) . . ?
C1 C2 Fe1 72.12(13) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.9 . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 Fe1 69.81(14) . . ?
C2 C3 Fe1 70.85(14) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 108.2(2) . . ?
C3 C4 Fe1 69.50(14) . . ?
C5 C4 Fe1 71.16(14) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 108.6(2) . . ?
C4 C5 Fe1 68.35(13) . . ?
C1 C5 Fe1 71.95(13) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C10 C6 C7 108.2(3) . . ?
C10 C6 Fe1 70.26(16) . . ?
C7 C6 Fe1 69.24(15) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 Fe1 71.04(15) . . ?
C8 C7 Fe1 69.38(15) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 107.3(3) . . ?
C9 C8 Fe1 70.31(16) . . ?
C7 C8 Fe1 70.21(15) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
Fe1 C8 H8 126.3 . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 Fe1 70.88(16) . . ?
C8 C9 Fe1 69.39(17) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C6 C10 C9 108.4(3) . . ?
C6 C10 Fe1 70.46(16) . . ?
C9 C10 Fe1 69.37(17) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C12 C11 C30 112.17(19) . . ?
C12 C11 C1 127.01(19) . . ?
C30 C11 C1 120.81(19) . . ?
C12 C11 Ru2 71.92(13) . . ?
C30 C11 Ru2 71.66(12) . . ?
C1 C11 Ru2 125.04(15) . . ?
C11 C12 C13 123.6(2) . . ?
C11 C12 Ru1 120.55(16) . . ?
C13 C12 Ru1 115.44(16) . . ?
C11 C12 Ru2 71.85(13) . . ?
C13 C12 Ru2 128.42(16) . . ?
Ru1 C12 Ru2 77.43(7) . . ?
O1 C13 C12 123.1(2) . . ?
O1 C13 C14 122.0(2) . . ?
C12 C13 C14 114.45(19) . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 C13 122.0(2) . . ?
C19 C14 C13 118.8(2) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C24 C20 C21 106.7(2) . . ?
C24 C20 C30 128.4(2) . . ?
C21 C20 C30 124.1(2) . . ?
C24 C20 Fe2 69.09(13) . . ?
C21 C20 Fe2 68.34(13) . . ?
C30 C20 Fe2 135.05(16) . . ?
C22 C21 C20 108.2(2) . . ?
C22 C21 Fe2 69.54(14) . . ?
C20 C21 Fe2 70.59(13) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
Fe2 C21 H21 125.9 . . ?
C23 C22 C21 108.4(2) . . ?
C23 C22 Fe2 70.01(14) . . ?
C21 C22 Fe2 69.58(13) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe2 C22 H22 125.8 . . ?
C22 C23 C24 108.1(2) . . ?
C22 C23 Fe2 69.38(14) . . ?
C24 C23 Fe2 70.01(13) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Fe2 C23 H23 126.0 . . ?
C23 C24 C20 108.7(2) . . ?
C23 C24 Fe2 69.40(13) . . ?
C20 C24 Fe2 70.17(13) . . ?
C23 C24 H24 125.7 . . ?
C20 C24 H24 125.7 . . ?
Fe2 C24 H24 125.7 . . ?
C29 C25 C26 108.0(3) . . ?
C29 C25 Fe2 69.89(15) . . ?
C26 C25 Fe2 69.44(15) . . ?
C29 C25 H25 126.0 . . ?
C26 C25 H25 126.0 . . ?
Fe2 C25 H25 126.0 . . ?
C27 C26 C25 107.8(3) . . ?
C27 C26 Fe2 69.44(15) . . ?
C25 C26 Fe2 70.01(14) . . ?
C27 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
Fe2 C26 H26 126.1 . . ?
C28 C27 C26 108.2(3) . . ?
C28 C27 Fe2 69.92(16) . . ?
C26 C27 Fe2 69.95(15) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe2 C27 H27 125.9 . . ?
C27 C28 C29 108.1(3) . . ?
C27 C28 Fe2 69.56(16) . . ?
C29 C28 Fe2 70.21(15) . . ?
C27 C28 H28 126.0 . . ?
C29 C28 H28 126.0 . . ?
Fe2 C28 H28 126.0 . . ?
C28 C29 C25 107.9(3) . . ?
C28 C29 Fe2 69.29(16) . . ?
C25 C29 Fe2 69.69(15) . . ?
C28 C29 H29 126.1 . . ?
C25 C29 H29 126.1 . . ?
Fe2 C29 H29 126.1 . . ?
C31 C30 C20 126.2(2) . . ?
C31 C30 C11 112.21(19) . . ?
C20 C30 C11 121.46(19) . . ?
C31 C30 Ru2 71.41(13) . . ?
C20 C30 Ru2 129.46(16) . . ?
C11 C30 Ru2 70.20(12) . . ?
C30 C31 C32 126.1(2) . . ?
C30 C31 Ru1 119.20(15) . . ?
C32 C31 Ru1 114.61(15) . . ?
C30 C31 Ru2 72.42(13) . . ?
C32 C31 Ru2 124.80(16) . . ?
Ru1 C31 Ru2 76.72(7) . . ?
O2 C32 C31 122.2(2) . . ?
O2 C32 C33 120.0(2) . . ?
C31 C32 C33 117.0(2) . . ?
C34 C33 C38 119.0(3) . . ?
C34 C33 C32 122.4(2) . . ?
C38 C33 C32 118.6(2) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
O3 C39 Ru1 176.5(2) . . ?
O4 C40 Ru1 178.4(2) . . ?
O5 C41 Ru1 176.5(2) . . ?
O6 C42 Ru2 176.8(2) . . ?
O7 C43 Ru2 175.6(2) . . ?
O8 C44 Ru2 176.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1812871'
_audit_update_record             
;
2017-12-21 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H24 Fe2 O8 Ru2 S2'
_chemical_formula_weight         1010.55

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.0452(5)
_cell_length_b                   18.9355(8)
_cell_length_c                   16.7320(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.767(2)
_cell_angle_gamma                90.00
_cell_volume                     3634.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    154(2)
_cell_measurement_reflns_used    66640
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      154(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            120716
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7138
_reflns_number_gt                6563
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0274P)²+6.7624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7138
_refine_ls_number_parameters     487
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_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 0.928600(17) 0.109782(11) 0.328770(13) 0.01095(6) Uani 1 1 d . . .
Ru2 Ru 0.793261(17) 0.222406(11) 0.257335(12) 0.01081(6) Uani 1 1 d . . .
Fe3 Fe 1.05959(3) 0.41569(2) 0.32275(2) 0.01377(9) Uani 1 1 d . . .
Fe4 Fe 0.67432(3) 0.35928(2) 0.45054(2) 0.01611(9) Uani 1 1 d . . .
C1 C 0.9793(2) 0.34182(13) 0.37955(15) 0.0114(5) Uani 1 1 d . . .
C2 C 0.9093(2) 0.40345(14) 0.35402(17) 0.0150(5) Uani 1 1 d . . .
H2 H 0.8284 0.4045 0.3139 0.018 Uiso 1 1 calc R . .
C3 C 0.9732(3) 0.46303(15) 0.39533(18) 0.0199(6) Uani 1 1 d . . .
H3 H 0.9447 0.5129 0.3899 0.024 Uiso 1 1 calc R . .
C4 C 1.0842(3) 0.43941(16) 0.44582(18) 0.0213(6) Uani 1 1 d . . .
H4 H 1.1477 0.4698 0.4820 0.026 Uiso 1 1 calc R . .
C5 C 1.0897(2) 0.36465(15) 0.43578(16) 0.0168(5) Uani 1 1 d . . .
H5 H 1.1578 0.3336 0.4632 0.020 Uiso 1 1 calc R . .
C6 C 1.0744(3) 0.38645(16) 0.20726(18) 0.0221(6) Uani 1 1 d . . .
H6 H 1.0413 0.3428 0.1752 0.026 Uiso 1 1 calc R . .
C7 C 1.0176(3) 0.45276(16) 0.20128(18) 0.0229(6) Uani 1 1 d . . .
H7 H 0.9374 0.4640 0.1641 0.027 Uiso 1 1 calc R . .
C8 C 1.0935(3) 0.50002(16) 0.25747(19) 0.0247(6) Uani 1 1 d . . .
H8 H 1.0768 0.5507 0.2663 0.030 Uiso 1 1 calc R . .
C9 C 1.1983(3) 0.46314(18) 0.2988(2) 0.0281(7) Uani 1 1 d . . .
H9 H 1.2684 0.4832 0.3415 0.034 Uiso 1 1 calc R . .
C10 C 1.1858(3) 0.39273(17) 0.2677(2) 0.0262(7) Uani 1 1 d . . .
H10 H 1.2454 0.3544 0.2852 0.031 Uiso 1 1 calc R . .
C11 C 0.9393(2) 0.26720(13) 0.36791(15) 0.0107(5) Uani 1 1 d . . .
C12 C 0.9834(2) 0.21406(13) 0.32581(15) 0.0114(5) Uani 1 1 d . . .
C13 C 1.0766(2) 0.22193(13) 0.28510(17) 0.0138(5) Uani 1 1 d . . .
C14 C 1.1969(2) 0.20792(15) 0.33839(18) 0.0170(5) Uani 1 1 d U . .
C15 C 1.2414(2) 0.19970(14) 0.43115(17) 0.0163(4) Uani 1 1 d U . .
H15 H 1.2002 0.2075 0.4706 0.020 Uiso 1 1 calc R . .
C16 C 1.3628(3) 0.17693(18) 0.4485(2) 0.0300(6) Uani 1 1 d U . .
H16 H 1.4118 0.1676 0.5038 0.036 Uiso 1 1 calc R . .
C17 C 1.4001(3) 0.1701(2) 0.3806(2) 0.0368(8) Uani 1 1 d . . .
H17 H 1.4769 0.1554 0.3842 0.044 Uiso 1 1 calc R . .
C18 C 0.7974(2) 0.28073(14) 0.45896(16) 0.0134(5) Uani 1 1 d . . .
C19 C 0.7010(2) 0.25696(15) 0.48631(18) 0.0177(6) Uani 1 1 d . . .
H19 H 0.6477 0.2168 0.4616 0.021 Uiso 1 1 calc R . .
C20 C 0.6961(3) 0.29898(16) 0.55535(19) 0.0241(6) Uani 1 1 d . . .
H20 H 0.6388 0.2937 0.5874 0.029 Uiso 1 1 calc R . .
C21 C 0.7857(3) 0.35002(16) 0.57035(18) 0.0225(6) Uani 1 1 d . . .
H21 H 0.8019 0.3875 0.6145 0.027 Uiso 1 1 calc R . .
C22 C 0.8483(2) 0.33977(15) 0.51155(17) 0.0169(6) Uani 1 1 d . . .
H22 H 0.9154 0.3689 0.5071 0.020 Uiso 1 1 calc R . .
C23 C 0.6035(3) 0.39288(16) 0.32913(19) 0.0230(6) Uani 1 1 d . . .
H23 H 0.6268 0.3765 0.2797 0.028 Uiso 1 1 calc R . .
C24 C 0.5159(3) 0.36180(18) 0.3591(2) 0.0282(7) Uani 1 1 d . . .
H24 H 0.4666 0.3200 0.3343 0.034 Uiso 1 1 calc R . .
C25 C 0.5115(3) 0.40089(18) 0.4305(2) 0.0329(8) Uani 1 1 d . . .
H25 H 0.4584 0.3912 0.4650 0.039 Uiso 1 1 calc R . .
C26 C 0.5957(3) 0.45574(17) 0.4449(2) 0.0300(7) Uani 1 1 d . . .
H26 H 0.6120 0.4914 0.4912 0.036 Uiso 1 1 calc R . .
C27 C 0.6528(3) 0.45100(16) 0.3822(2) 0.0243(6) Uani 1 1 d . . .
H27 H 0.7165 0.4826 0.3766 0.029 Uiso 1 1 calc R . .
C28 C 0.8479(2) 0.24105(13) 0.40146(15) 0.0105(5) Uani 1 1 d . . .
C29 C 0.8198(2) 0.16905(14) 0.37890(15) 0.0115(5) Uani 1 1 d . . .
C30 C 0.7305(2) 0.12577(14) 0.40103(17) 0.0129(5) Uani 1 1 d . . .
C31 C 0.7614(2) 0.09532(14) 0.48556(17) 0.0159(5) Uani 1 1 d U . .
C32 C 0.8592(3) 0.11185(15) 0.55794(17) 0.0177(5) Uani 1 1 d U . .
H32 H 0.9204 0.1440 0.5595 0.021 Uiso 1 1 calc R . .
C33 C 0.8473(3) 0.07108(16) 0.62700(19) 0.0237(6) Uani 1 1 d . . .
H33 H 0.9020 0.0735 0.6816 0.028 Uiso 1 1 calc R . .
C34 C 0.7518(3) 0.02870(17) 0.60836(19) 0.0260(7) Uani 1 1 d . . .
H34 H 0.7340 -0.0014 0.6482 0.031 Uiso 1 1 calc R . .
C35 C 1.0197(2) 0.07360(14) 0.25782(17) 0.0167(6) Uani 1 1 d . . .
C36 C 1.0343(2) 0.08191(14) 0.43251(18) 0.0177(6) Uani 1 1 d . . .
C37 C 0.8384(2) 0.02246(15) 0.31743(17) 0.0179(6) Uani 1 1 d . . .
C38 C 0.7952(2) 0.29687(15) 0.17905(17) 0.0182(6) Uani 1 1 d . . .
C39 C 0.7897(3) 0.15142(17) 0.1760(2) 0.0323(8) Uani 1 1 d . . .
C40 C 0.6266(3) 0.22897(18) 0.23034(19) 0.0275(7) Uani 1 1 d . . .
S2 S 0.66783(7) 0.03478(4) 0.50722(5) 0.02722(17) Uani 1 1 d . . .
S1 S 1.29967(7) 0.18970(5) 0.28972(6) 0.0367(2) Uani 1 1 d U . .
O1 O 1.05573(17) 0.22829(10) 0.20894(12) 0.0188(4) Uani 1 1 d . . .
O2 O 0.63648(16) 0.11104(11) 0.34881(12) 0.0193(4) Uani 1 1 d . . .
O3 O 1.07225(18) 0.05550(12) 0.21612(14) 0.0264(5) Uani 1 1 d . . .
O4 O 1.09502(19) 0.06711(12) 0.49708(13) 0.0279(5) Uani 1 1 d . . .
O5 O 0.7863(2) -0.02798(12) 0.31282(14) 0.0299(5) Uani 1 1 d . . .
O6 O 0.7949(2) 0.33845(12) 0.13042(14) 0.0322(5) Uani 1 1 d . . .
O7 O 0.7776(3) 0.11833(15) 0.11707(16) 0.0690(11) Uani 1 1 d . . .
O8 O 0.52818(19) 0.23273(17) 0.21323(17) 0.0468(7) Uani 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 C36 1.888(3) . ?
Ru1 C37 1.956(3) . ?
Ru1 C35 1.969(3) . ?
Ru1 C29 2.086(2) . ?
Ru1 C12 2.087(3) . ?
Ru1 Ru2 2.7285(3) . ?
Ru2 C39 1.904(3) . ?
Ru2 C40 1.923(3) . ?
Ru2 C38 1.929(3) . ?
Ru2 C29 2.205(2) . ?
Ru2 C12 2.231(2) . ?
Ru2 C11 2.292(2) . ?
Ru2 C28 2.325(2) . ?
Fe3 C3 2.033(3) . ?
Fe3 C4 2.039(3) . ?
Fe3 C9 2.042(3) . ?
Fe3 C8 2.045(3) . ?
Fe3 C2 2.045(3) . ?
Fe3 C10 2.050(3) . ?
Fe3 C5 2.055(3) . ?
Fe3 C7 2.062(3) . ?
Fe3 C6 2.070(3) . ?
Fe3 C1 2.087(2) . ?
Fe4 C19 2.024(3) . ?
Fe4 C20 2.041(3) . ?
Fe4 C25 2.045(3) . ?
Fe4 C26 2.047(3) . ?
Fe4 C23 2.050(3) . ?
Fe4 C24 2.050(3) . ?
Fe4 C21 2.052(3) . ?
Fe4 C27 2.052(3) . ?
Fe4 C22 2.065(3) . ?
Fe4 C18 2.074(3) . ?
C1 C2 1.427(4) . ?
C1 C5 1.440(4) . ?
C1 C11 1.486(4) . ?
C2 C3 1.421(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.418(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.429(4) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.417(5) . ?
C6 C7 1.419(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.413(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.423(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.422(5) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.420(3) . ?
C11 C28 1.466(3) . ?
C12 C13 1.489(3) . ?
C13 O1 1.227(3) . ?
C13 C14 1.474(4) . ?
C14 C15 1.488(4) . ?
C14 S1 1.712(3) . ?
C15 C16 1.465(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.349(5) . ?
C16 H16 0.9500 . ?
C17 S1 1.671(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.439(4) . ?
C18 C19 1.444(4) . ?
C18 C28 1.489(3) . ?
C19 C20 1.418(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.413(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.423(4) . ?
C21 H21 1.0000 . ?
C22 H22 1.0000 . ?
C23 C27 1.425(4) . ?
C23 C24 1.426(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.421(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.420(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.423(4) . ?
C26 H26 1.0000 . ?
C27 H27 1.0000 . ?
C28 C29 1.427(4) . ?
C29 C30 1.487(3) . ?
C30 O2 1.233(3) . ?
C30 C31 1.466(4) . ?
C31 C32 1.443(4) . ?
C31 S2 1.722(3) . ?
C32 C33 1.433(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(5) . ?
C33 H33 0.9500 . ?
C34 S2 1.690(3) . ?
C34 H34 0.9500 . ?
C35 O3 1.129(3) . ?
C36 O4 1.140(4) . ?
C37 O5 1.132(4) . ?
C38 O6 1.132(4) . ?
C39 O7 1.139(4) . ?
C40 O8 1.133(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 Ru1 C37 92.96(12) . . ?
C36 Ru1 C35 96.52(11) . . ?
C37 Ru1 C35 92.44(11) . . ?
C36 Ru1 C29 96.36(10) . . ?
C37 Ru1 C29 95.48(10) . . ?
C35 Ru1 C29 164.49(10) . . ?
C36 Ru1 C12 99.03(11) . . ?
C37 Ru1 C12 165.42(10) . . ?
C35 Ru1 C12 94.39(11) . . ?
C29 Ru1 C12 75.07(10) . . ?
C36 Ru1 Ru2 140.03(8) . . ?
C37 Ru1 Ru2 112.23(8) . . ?
C35 Ru1 Ru2 112.10(8) . . ?
C29 Ru1 Ru2 52.48(7) . . ?
C12 Ru1 Ru2 53.21(7) . . ?
C39 Ru2 C40 94.79(15) . . ?
C39 Ru2 C38 91.89(13) . . ?
C40 Ru2 C38 91.21(13) . . ?
C39 Ru2 C29 107.53(12) . . ?
C40 Ru2 C29 95.37(11) . . ?
C38 Ru2 C29 158.83(11) . . ?
C39 Ru2 C12 96.48(12) . . ?
C40 Ru2 C12 163.63(11) . . ?
C38 Ru2 C12 100.22(10) . . ?
C29 Ru2 C12 69.92(9) . . ?
C39 Ru2 C11 133.05(12) . . ?
C40 Ru2 C11 130.93(12) . . ?
C38 Ru2 C11 96.45(10) . . ?
C29 Ru2 C11 64.24(9) . . ?
C12 Ru2 C11 36.57(9) . . ?
C39 Ru2 C28 141.83(11) . . ?
C40 Ru2 C28 100.30(11) . . ?
C38 Ru2 C28 122.34(10) . . ?
C29 Ru2 C28 36.61(9) . . ?
C12 Ru2 C28 63.68(9) . . ?
C11 Ru2 C28 37.03(8) . . ?
C39 Ru2 Ru1 68.99(9) . . ?
C40 Ru2 Ru1 126.50(10) . . ?
C38 Ru2 Ru1 137.67(8) . . ?
C29 Ru2 Ru1 48.60(6) . . ?
C12 Ru2 Ru1 48.51(7) . . ?
C11 Ru2 Ru1 74.14(6) . . ?
C28 Ru2 Ru1 73.86(6) . . ?
C3 Fe3 C4 40.77(12) . . ?
C3 Fe3 C9 121.47(13) . . ?
C4 Fe3 C9 103.07(12) . . ?
C3 Fe3 C8 101.36(12) . . ?
C4 Fe3 C8 112.11(12) . . ?
C9 Fe3 C8 40.76(13) . . ?
C3 Fe3 C2 40.78(11) . . ?
C4 Fe3 C2 68.51(11) . . ?
C9 Fe3 C2 160.29(13) . . ?
C8 Fe3 C2 124.19(12) . . ?
C3 Fe3 C10 161.25(13) . . ?
C4 Fe3 C10 126.98(13) . . ?
C9 Fe3 C10 40.68(13) . . ?
C8 Fe3 C10 68.23(12) . . ?
C2 Fe3 C10 157.89(12) . . ?
C3 Fe3 C5 68.67(11) . . ?
C4 Fe3 C5 40.87(11) . . ?
C9 Fe3 C5 117.56(12) . . ?
C8 Fe3 C5 148.31(12) . . ?
C2 Fe3 C5 68.44(11) . . ?
C10 Fe3 C5 111.55(12) . . ?
C3 Fe3 C7 115.00(12) . . ?
C4 Fe3 C7 146.81(12) . . ?
C9 Fe3 C7 68.02(12) . . ?
C8 Fe3 C7 40.24(12) . . ?
C2 Fe3 C7 108.71(11) . . ?
C10 Fe3 C7 67.75(12) . . ?
C5 Fe3 C7 171.27(12) . . ?
C3 Fe3 C6 151.83(12) . . ?
C4 Fe3 C6 167.04(12) . . ?
C9 Fe3 C6 67.99(13) . . ?
C8 Fe3 C6 67.78(12) . . ?
C2 Fe3 C6 122.95(12) . . ?
C10 Fe3 C6 40.22(13) . . ?
C5 Fe3 C6 133.80(12) . . ?
C7 Fe3 C6 40.16(12) . . ?
C3 Fe3 C1 68.34(11) . . ?
C4 Fe3 C1 68.43(10) . . ?
C9 Fe3 C1 154.82(12) . . ?
C8 Fe3 C1 164.25(12) . . ?
C2 Fe3 C1 40.39(10) . . ?
C10 Fe3 C1 124.92(11) . . ?
C5 Fe3 C1 40.69(10) . . ?
C7 Fe3 C1 131.97(11) . . ?
C6 Fe3 C1 115.46(11) . . ?
C19 Fe4 C20 40.84(12) . . ?
C19 Fe4 C25 118.35(13) . . ?
C20 Fe4 C25 102.81(13) . . ?
C19 Fe4 C26 153.78(12) . . ?
C20 Fe4 C26 118.35(13) . . ?
C25 Fe4 C26 40.62(14) . . ?
C19 Fe4 C23 124.79(12) . . ?
C20 Fe4 C23 158.53(13) . . ?
C25 Fe4 C23 68.27(13) . . ?
C26 Fe4 C23 68.34(13) . . ?
C19 Fe4 C24 105.69(13) . . ?
C20 Fe4 C24 120.04(13) . . ?
C25 Fe4 C24 40.60(14) . . ?
C26 Fe4 C24 68.45(14) . . ?
C23 Fe4 C24 40.72(12) . . ?
C19 Fe4 C21 68.40(12) . . ?
C20 Fe4 C21 40.40(13) . . ?
C25 Fe4 C21 120.14(13) . . ?
C26 Fe4 C21 106.06(13) . . ?
C23 Fe4 C21 160.94(12) . . ?
C24 Fe4 C21 156.03(13) . . ?
C19 Fe4 C27 163.06(12) . . ?
C20 Fe4 C27 155.98(13) . . ?
C25 Fe4 C27 68.33(13) . . ?
C26 Fe4 C27 40.63(12) . . ?
C23 Fe4 C27 40.67(12) . . ?
C24 Fe4 C27 68.53(13) . . ?
C21 Fe4 C27 123.39(13) . . ?
C19 Fe4 C22 68.73(11) . . ?
C20 Fe4 C22 68.30(12) . . ?
C25 Fe4 C22 158.15(13) . . ?
C26 Fe4 C22 124.61(13) . . ?
C23 Fe4 C22 126.72(12) . . ?
C24 Fe4 C22 161.10(12) . . ?
C21 Fe4 C22 40.45(11) . . ?
C27 Fe4 C22 111.30(12) . . ?
C19 Fe4 C18 41.25(10) . . ?
C20 Fe4 C18 68.83(11) . . ?
C25 Fe4 C18 156.58(13) . . ?
C26 Fe4 C18 162.62(12) . . ?
C23 Fe4 C18 111.25(11) . . ?
C24 Fe4 C18 123.40(12) . . ?
C21 Fe4 C18 68.37(11) . . ?
C27 Fe4 C18 127.65(11) . . ?
C22 Fe4 C18 40.68(11) . . ?
C2 C1 C5 107.1(2) . . ?
C2 C1 C11 126.9(2) . . ?
C5 C1 C11 124.6(2) . . ?
C2 C1 Fe3 68.24(14) . . ?
C5 C1 Fe3 68.47(14) . . ?
C11 C1 Fe3 138.95(18) . . ?
C3 C2 C1 108.7(2) . . ?
C3 C2 Fe3 69.13(15) . . ?
C1 C2 Fe3 71.37(15) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe3 C2 H2 125.7 . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 Fe3 69.85(16) . . ?
C2 C3 Fe3 70.09(15) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe3 C3 H3 125.9 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe3 69.38(16) . . ?
C5 C4 Fe3 70.18(16) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe3 C4 H4 125.9 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Fe3 68.95(16) . . ?
C1 C5 Fe3 70.83(15) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe3 C5 H5 126.0 . . ?
C10 C6 C7 107.9(3) . . ?
C10 C6 Fe3 69.14(17) . . ?
C7 C6 Fe3 69.63(16) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Fe3 C6 H6 126.1 . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 Fe3 69.23(17) . . ?
C6 C7 Fe3 70.21(16) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe3 C7 H7 125.9 . . ?
C7 C8 C9 108.1(3) . . ?
C7 C8 Fe3 70.53(16) . . ?
C9 C8 Fe3 69.49(17) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe3 C8 H8 126.0 . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 Fe3 69.97(17) . . ?
C8 C9 Fe3 69.75(16) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe3 C9 H9 126.2 . . ?
C6 C10 C9 108.1(3) . . ?
C6 C10 Fe3 70.64(16) . . ?
C9 C10 Fe3 69.34(17) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe3 C10 H10 125.9 . . ?
C12 C11 C28 112.8(2) . . ?
C12 C11 C1 125.7(2) . . ?
C28 C11 C1 121.5(2) . . ?
C12 C11 Ru2 69.40(14) . . ?
C28 C11 Ru2 72.70(14) . . ?
C1 C11 Ru2 126.58(17) . . ?
C11 C12 C13 127.2(2) . . ?
C11 C12 Ru1 119.34(18) . . ?
C13 C12 Ru1 113.18(17) . . ?
C11 C12 Ru2 74.02(14) . . ?
C13 C12 Ru2 123.89(17) . . ?
Ru1 C12 Ru2 78.29(8) . . ?
O1 C13 C14 119.9(2) . . ?
O1 C13 C12 122.7(2) . . ?
C14 C13 C12 116.4(2) . . ?
C13 C14 C15 128.7(2) . . ?
C13 C14 S1 117.9(2) . . ?
C15 C14 S1 113.08(19) . . ?
C16 C15 C14 104.9(2) . . ?
C16 C15 H15 127.5 . . ?
C14 C15 H15 127.5 . . ?
C17 C16 C15 115.5(3) . . ?
C17 C16 H16 122.3 . . ?
C15 C16 H16 122.3 . . ?
C16 C17 S1 114.2(2) . . ?
C16 C17 H17 122.9 . . ?
S1 C17 H17 122.9 . . ?
C22 C18 C19 106.4(2) . . ?
C22 C18 C28 127.3(2) . . ?
C19 C18 C28 125.0(2) . . ?
C22 C18 Fe4 69.31(15) . . ?
C19 C18 Fe4 67.51(14) . . ?
C28 C18 Fe4 137.93(18) . . ?
C20 C19 C18 108.7(3) . . ?
C20 C19 Fe4 70.23(17) . . ?
C18 C19 Fe4 71.24(15) . . ?
C20 C19 H19 125.6 . . ?
C18 C19 H19 125.6 . . ?
Fe4 C19 H19 125.6 . . ?
C21 C20 C19 108.0(2) . . ?
C21 C20 Fe4 70.19(17) . . ?
C19 C20 Fe4 68.94(16) . . ?
C21 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Fe4 C20 H20 126.0 . . ?
C20 C21 C22 108.7(3) . . ?
C20 C21 Fe4 69.41(17) . . ?
C22 C21 Fe4 70.28(16) . . ?
C20 C21 H21 125.6 . . ?
C22 C21 H21 125.6 . . ?
Fe4 C21 H21 125.6 . . ?
C21 C22 C18 108.2(2) . . ?
C21 C22 Fe4 69.26(16) . . ?
C18 C22 Fe4 70.01(15) . . ?
C21 C22 H22 125.9 . . ?
C18 C22 H22 125.9 . . ?
Fe4 C22 H22 125.9 . . ?
C27 C23 C24 108.2(3) . . ?
C27 C23 Fe4 69.73(17) . . ?
C24 C23 Fe4 69.65(18) . . ?
C27 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
Fe4 C23 H23 125.9 . . ?
C25 C24 C23 107.6(3) . . ?
C25 C24 Fe4 69.49(19) . . ?
C23 C24 Fe4 69.63(17) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
Fe4 C24 H24 126.2 . . ?
C26 C25 C24 108.4(3) . . ?
C26 C25 Fe4 69.77(18) . . ?
C24 C25 Fe4 69.91(17) . . ?
C26 C25 H25 125.8 . . ?
C24 C25 H25 125.8 . . ?
Fe4 C25 H25 125.8 . . ?
C25 C26 C27 108.0(3) . . ?
C25 C26 Fe4 69.61(18) . . ?
C27 C26 Fe4 69.87(17) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe4 C26 H26 126.0 . . ?
C26 C27 C23 107.8(3) . . ?
C26 C27 Fe4 69.50(17) . . ?
C23 C27 Fe4 69.60(17) . . ?
C26 C27 H27 126.1 . . ?
C23 C27 H27 126.1 . . ?
Fe4 C27 H27 126.1 . . ?
C29 C28 C11 111.5(2) . . ?
C29 C28 C18 122.8(2) . . ?
C11 C28 C18 125.4(2) . . ?
C29 C28 Ru2 67.14(14) . . ?
C11 C28 Ru2 70.26(13) . . ?
C18 C28 Ru2 134.80(17) . . ?
C28 C29 C30 126.3(2) . . ?
C28 C29 Ru1 119.53(18) . . ?
C30 C29 Ru1 113.25(17) . . ?
C28 C29 Ru2 76.25(14) . . ?
C30 C29 Ru2 124.74(17) . . ?
Ru1 C29 Ru2 78.91(8) . . ?
O2 C30 C31 120.2(2) . . ?
O2 C30 C29 121.8(2) . . ?
C31 C30 C29 117.8(2) . . ?
C32 C31 C30 128.8(2) . . ?
C32 C31 S2 112.8(2) . . ?
C30 C31 S2 118.3(2) . . ?
C33 C32 C31 107.7(3) . . ?
C33 C32 H32 126.2 . . ?
C31 C32 H32 126.2 . . ?
C34 C33 C32 114.8(3) . . ?
C34 C33 H33 122.6 . . ?
C32 C33 H33 122.6 . . ?
C33 C34 S2 113.3(2) . . ?
C33 C34 H34 123.3 . . ?
S2 C34 H34 123.3 . . ?
O3 C35 Ru1 177.3(2) . . ?
O4 C36 Ru1 176.6(2) . . ?
O5 C37 Ru1 178.4(2) . . ?
O6 C38 Ru2 177.0(3) . . ?
O7 C39 Ru2 167.4(3) . . ?
O8 C40 Ru2 179.0(3) . . ?
C34 S2 C31 91.48(15) . . ?
C17 S1 C14 92.27(15) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1836272'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5.03 H2.74 Fe0.23 O1.37 Ru0.34 S0.23'
_chemical_formula_weight         139.85

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   14.508(4)
_cell_length_b                   8.676(3)
_cell_length_c                   34.637(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.749(10)
_cell_angle_gamma                90.00
_cell_volume                     4297(2)
_cell_formula_units_Z            35
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7688
_exptl_absorpt_correction_T_max  0.8085
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67291
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7879
_reflns_number_gt                7285
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0766P)²+262.2787P] 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_number_reflns         7879
_refine_ls_number_parameters     552
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.1088
_refine_ls_wR_factor_ref         0.2750
_refine_ls_wR_factor_gt          0.2718
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.004

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 0.89253(8) 0.37905(12) 0.06989(3) 0.0217(3) Uani 1 1 d . . .
Ru2 Ru 0.83057(8) 0.67964(12) 0.05752(3) 0.0225(3) Uani 1 1 d . . .
Ru3 Ru 0.98068(8) 0.61540(13) 0.11863(3) 0.0242(3) Uani 1 1 d . . .
Fe1 Fe 0.6833(2) 0.3058(3) 0.18172(10) 0.0528(9) Uani 1 1 d . . .
Fe2 Fe 1.08550(14) 0.2945(2) 0.25726(7) 0.0273(5) Uani 1 1 d . . .
S1 S 0.4818(3) 0.5245(6) 0.05006(16) 0.0501(12) Uani 1 1 d . . .
C1 C 0.7471(11) 0.2883(15) 0.1348(4) 0.025(3) Uani 1 1 d . . .
C2 C 0.6548(17) 0.242(3) 0.1222(7) 0.067(6) Uani 1 1 d U . .
H2 H 0.6096 0.2971 0.1017 0.081 Uiso 1 1 calc R . .
C3 C 0.6291(19) 0.128(3) 0.1483(7) 0.089(11) Uani 1 1 d . . .
H3 H 0.5652 0.0832 0.1473 0.107 Uiso 1 1 calc R . .
C4 C 0.7079(15) 0.0824(18) 0.1722(6) 0.048(5) Uani 1 1 d . . .
H4 H 0.7130 -0.0023 0.1921 0.057 Uiso 1 1 calc R . .
C5 C 0.7818(13) 0.177(2) 0.1641(5) 0.051(6) Uani 1 1 d . . .
H5 H 0.8482 0.1699 0.1778 0.061 Uiso 1 1 calc R . .
C6 C 0.6673(15) 0.542(2) 0.1899(7) 0.087(5) Uani 1 1 d GU . .
H6 H 0.6963 0.6265 0.1762 0.104 Uiso 1 1 calc R . .
C7 C 0.5770(15) 0.479(3) 0.1780(6) 0.093(5) Uani 1 1 d GU . .
H7 H 0.5320 0.5081 0.1540 0.112 Uiso 1 1 calc R . .
C8 C 0.5644(15) 0.360(3) 0.2046(7) 0.094(5) Uani 1 1 d GU . .
H8 H 0.5075 0.2942 0.2034 0.113 Uiso 1 1 calc R . .
C9 C 0.6470(16) 0.350(3) 0.2329(6) 0.091(5) Uani 1 1 d GU . .
H9 H 0.6569 0.2803 0.2562 0.109 Uiso 1 1 calc R . .
C10 C 0.7106(15) 0.462(3) 0.2238(6) 0.091(5) Uani 1 1 d GU . .
H10 H 0.7735 0.4856 0.2395 0.109 Uiso 1 1 calc R . .
C11 C 0.8015(10) 0.4105(15) 0.1186(4) 0.023(3) Uani 1 1 d . . .
C12 C 0.7650(10) 0.4971(16) 0.0843(4) 0.023(3) Uani 1 1 d . . .
C13 C 0.6678(10) 0.4684(16) 0.0629(4) 0.024(3) Uani 1 1 d . . .
C14 C 0.5917(10) 0.5672(17) 0.0720(4) 0.024(3) Uani 1 1 d . . .
C15 C 0.5968(8) 0.7019(15) 0.0999(4) 0.017(3) Uani 1 1 d . . .
H15 H 0.6507 0.7445 0.1158 0.021 Uiso 1 1 calc R . .
C16 C 0.5005(12) 0.751(2) 0.0971(4) 0.036(4) Uani 1 1 d . . .
H16 H 0.4834 0.8363 0.1115 0.043 Uiso 1 1 calc R . .
C17 C 0.4362(12) 0.669(2) 0.0727(5) 0.044(4) Uani 1 1 d . . .
H17 H 0.3711 0.6905 0.0689 0.052 Uiso 1 1 calc R . .
C18 C 1.0854(13) 0.2545(18) 0.1999(5) 0.037(4) Uani 1 1 d . . .
C19 C 1.0421(18) 0.131(2) 0.2181(7) 0.074(8) Uani 1 1 d . . .
H19 H 0.9767 0.0920 0.2104 0.089 Uiso 1 1 calc R . .
C20 C 1.1113(16) 0.070(2) 0.2475(6) 0.054(5) Uani 1 1 d . . .
H20 H 1.1019 -0.0174 0.2653 0.065 Uiso 1 1 calc R . .
C21 C 1.1933(11) 0.157(2) 0.2498(5) 0.038(4) Uani 1 1 d . . .
H21 H 1.2521 0.1413 0.2691 0.046 Uiso 1 1 calc R . .
C22 C 1.1785(11) 0.271(2) 0.2204(4) 0.036(4) Uani 1 1 d . . .
H22 H 1.2249 0.3501 0.2151 0.043 Uiso 1 1 calc R . .
C23 C 1.0065(13) 0.468(2) 0.2715(6) 0.075(4) Uani 1 1 d GU . .
H23 H 0.9506 0.5127 0.2543 0.090 Uiso 1 1 calc R . .
C24 C 1.0058(13) 0.345(2) 0.2965(6) 0.083(5) Uani 1 1 d GU . .
H24 H 0.9493 0.2862 0.3010 0.099 Uiso 1 1 calc R . .
C25 C 1.0948(15) 0.327(2) 0.3171(6) 0.084(5) Uani 1 1 d GU . .
H25 H 1.1152 0.2483 0.3379 0.100 Uiso 1 1 calc R . .
C26 C 1.1504(13) 0.439(2) 0.3049(6) 0.087(5) Uani 1 1 d GU . .
H26 H 1.2192 0.4518 0.3140 0.104 Uiso 1 1 calc R . .
C27 C 1.0958(13) 0.526(2) 0.2767(6) 0.074(5) Uani 1 1 d GU . .
H27 H 1.1174 0.6153 0.2623 0.088 Uiso 1 1 calc R . .
C28 C 1.0378(11) 0.3530(17) 0.1675(5) 0.033(4) Uani 1 1 d . . .
C29 C 1.0780(10) 0.4594(17) 0.1467(4) 0.028(3) Uani 1 1 d U . .
C30 C 1.1799(11) 0.4841(17) 0.1474(5) 0.033(3) Uani 1 1 d . . .
C31 C 1.2316(8) 0.3498(16) 0.1320(5) 0.049(2) Uani 1 1 d DU . .
S2 S 1.3477(5) 0.3825(8) 0.1343(2) 0.0735(15) Uani 1 1 d DU . .
C32 C 1.1964(9) 0.2042(14) 0.1151(4) 0.031(2) Uani 1 1 d DU . .
H32 H 1.1339 0.1675 0.1121 0.038 Uiso 1 1 calc R . .
C33 C 1.2748(11) 0.1264(18) 0.1037(5) 0.048(2) Uani 1 1 d DU . .
H33 H 1.2715 0.0271 0.0920 0.057 Uiso 1 1 calc R . .
C34 C 1.3600(16) 0.218(3) 0.1122(7) 0.060(2) Uani 1 1 d U . .
H34 H 1.4178 0.1848 0.1056 0.071 Uiso 1 1 calc R . .
C35 C 0.8989(11) 0.4418(17) 0.1334(5) 0.029(3) Uani 1 1 d . . .
C36 C 0.8286(11) 0.2877(18) 0.0218(5) 0.031(3) Uani 1 1 d . . .
C37 C 0.9355(11) 0.1787(17) 0.0873(5) 0.031(3) Uani 1 1 d . . .
C38 C 1.0028(12) 0.4359(17) 0.0506(5) 0.031(3) Uani 1 1 d . . .
C39 C 0.7690(11) 0.6213(17) 0.0077(4) 0.027(3) Uani 1 1 d . . .
C40 C 0.7543(11) 0.8638(19) 0.0575(5) 0.037(4) Uani 1 1 d . . .
C41 C 0.9221(11) 0.7873(17) 0.0322(5) 0.031(3) Uani 1 1 d . . .
C42 C 0.8678(12) 0.7513(18) 0.1198(5) 0.036(4) Uani 1 1 d . . .
C43 C 1.0752(11) 0.7388(19) 0.0968(5) 0.036(4) Uani 1 1 d . . .
C44 C 1.0193(12) 0.7087(17) 0.1674(5) 0.033(4) Uani 1 1 d . . .
O1 O 0.6521(8) 0.3719(13) 0.0364(3) 0.033(2) Uani 1 1 d . . .
O2 O 1.2175(8) 0.6073(14) 0.1578(4) 0.044(3) Uani 1 1 d . . .
O4 O 0.7963(9) 0.2297(15) -0.0066(3) 0.045(3) Uani 1 1 d . . .
O5 O 0.9610(9) 0.0604(13) 0.0985(4) 0.043(3) Uani 1 1 d . . .
O6 O 1.0704(7) 0.4611(14) 0.0373(3) 0.037(3) Uani 1 1 d . . .
O7 O 0.7299(8) 0.5906(15) -0.0238(3) 0.041(3) Uani 1 1 d . . .
O8 O 0.7129(10) 0.9749(15) 0.0582(4) 0.055(4) Uani 1 1 d . . .
O9 O 0.9723(8) 0.8466(13) 0.0145(4) 0.039(3) Uani 1 1 d . . .
O10 O 0.8302(9) 0.8238(14) 0.1407(4) 0.045(3) Uani 1 1 d . . .
O11 O 1.1324(10) 0.8092(17) 0.0855(4) 0.055(3) Uani 1 1 d . . .
O12 O 1.0395(11) 0.7607(15) 0.1981(4) 0.055(4) Uani 1 1 d . . .
O3 O 0.9420(7) 0.3438(11) 0.1618(3) 0.029(2) Uani 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 C38 1.901(17) . ?
Ru1 C37 1.909(16) . ?
Ru1 C36 1.934(15) . ?
Ru1 C12 2.243(14) . ?
Ru1 C35 2.253(15) . ?
Ru1 C11 2.329(14) . ?
Ru1 Ru2 2.7681(17) . ?
Ru1 Ru3 2.8213(16) . ?
Ru2 C39 1.875(14) . ?
Ru2 C40 1.944(16) . ?
Ru2 C41 1.948(16) . ?
Ru2 C12 2.139(14) . ?
Ru2 C42 2.223(17) . ?
Ru2 Ru3 2.8237(17) . ?
Ru3 C44 1.872(15) . ?
Ru3 C43 1.99(2) . ?
Ru3 C42 2.024(17) . ?
Ru3 C35 2.036(16) . ?
Ru3 C29 2.075(14) . ?
Fe1 C9 1.97(2) . ?
Fe1 C10 1.98(2) . ?
Fe1 C5 1.990(16) . ?
Fe1 C3 2.01(3) . ?
Fe1 C1 2.008(15) . ?
Fe1 C4 2.008(15) . ?
Fe1 C8 2.07(2) . ?
Fe1 C6 2.09(2) . ?
Fe1 C2 2.11(3) . ?
Fe1 C7 2.14(2) . ?
Fe2 C24 1.976(19) . ?
Fe2 C19 1.99(2) . ?
Fe2 C23 2.003(18) . ?
Fe2 C21 2.019(15) . ?
Fe2 C22 2.019(14) . ?
Fe2 C18 2.015(17) . ?
Fe2 C20 2.025(18) . ?
Fe2 C25 2.07(2) . ?
Fe2 C27 2.116(19) . ?
Fe2 C26 2.16(2) . ?
S1 C17 1.671(19) . ?
S1 C14 1.686(15) . ?
C1 C2 1.39(3) . ?
C1 C5 1.431(19) . ?
C1 C11 1.49(2) . ?
C2 C3 1.43(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.35(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.41(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.416(16) . ?
C6 C10 1.416(16) . ?
C6 H6 1.0000 . ?
C7 C8 1.416(16) . ?
C7 H7 0.9999 . ?
C8 C9 1.415(16) . ?
C8 H8 0.9999 . ?
C9 C10 1.416(16) . ?
C9 H9 0.9999 . ?
C10 H10 0.9999 . ?
C11 C12 1.429(18) . ?
C11 C35 1.44(2) . ?
C12 C13 1.499(19) . ?
C13 O1 1.235(18) . ?
C13 C14 1.474(19) . ?
C14 C15 1.513(19) . ?
C15 C16 1.45(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.35(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C22 1.42(2) . ?
C18 C19 1.44(3) . ?
C18 C28 1.49(2) . ?
C19 C20 1.40(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.40(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.41(2) . ?
C21 H21 1.0000 . ?
C22 H22 1.0000 . ?
C23 C27 1.375(14) . ?
C23 C24 1.375(14) . ?
C23 H23 1.0000 . ?
C24 C25 1.375(14) . ?
C24 H24 1.0001 . ?
C25 C26 1.375(14) . ?
C25 H25 1.0001 . ?
C26 C27 1.375(14) . ?
C26 H26 1.0001 . ?
C27 H27 1.0001 . ?
C28 C29 1.36(2) . ?
C28 O3 1.372(18) . ?
C29 C30 1.49(2) . ?
C30 O2 1.226(19) . ?
C30 C31 1.529(19) . ?
C31 C32 1.449(9) . ?
C31 S2 1.697(9) . ?
S2 C34 1.65(2) . ?
C32 C33 1.434(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.46(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 O3 1.370(18) . ?
C36 O4 1.133(19) . ?
C37 O5 1.138(19) . ?
C38 O6 1.17(2) . ?
C39 O7 1.169(18) . ?
C40 O8 1.14(2) . ?
C41 O9 1.151(19) . ?
C42 O10 1.16(2) . ?
C43 O11 1.15(2) . ?
C44 O12 1.147(19) . ?

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
C38 Ru1 C37 95.6(7) . . ?
C38 Ru1 C36 96.4(7) . . ?
C37 Ru1 C36 88.9(7) . . ?
C38 Ru1 C12 137.3(6) . . ?
C37 Ru1 C12 125.6(6) . . ?
C36 Ru1 C12 94.9(6) . . ?
C38 Ru1 C35 112.6(6) . . ?
C37 Ru1 C35 87.4(6) . . ?
C36 Ru1 C35 151.0(6) . . ?
C12 Ru1 C35 64.6(5) . . ?
C38 Ru1 C11 147.1(6) . . ?
C37 Ru1 C11 94.2(6) . . ?
C36 Ru1 C11 115.1(6) . . ?
C12 Ru1 C11 36.4(5) . . ?
C35 Ru1 C11 36.7(5) . . ?
C38 Ru1 Ru2 88.4(4) . . ?
C37 Ru1 Ru2 170.6(5) . . ?
C36 Ru1 Ru2 99.0(5) . . ?
C12 Ru1 Ru2 49.2(4) . . ?
C35 Ru1 Ru2 83.2(4) . . ?
C11 Ru1 Ru2 78.0(3) . . ?
C38 Ru1 Ru3 72.5(4) . . ?
C37 Ru1 Ru3 112.5(5) . . ?
C36 Ru1 Ru3 156.3(5) . . ?
C12 Ru1 Ru3 80.9(4) . . ?
C35 Ru1 Ru3 45.6(4) . . ?
C11 Ru1 Ru3 74.7(4) . . ?
Ru2 Ru1 Ru3 60.68(4) . . ?
C39 Ru2 C40 92.2(7) . . ?
C39 Ru2 C41 88.3(6) . . ?
C40 Ru2 C41 92.1(7) . . ?
C39 Ru2 C12 91.3(6) . . ?
C40 Ru2 C12 108.3(6) . . ?
C41 Ru2 C12 159.6(6) . . ?
C39 Ru2 C42 165.8(7) . . ?
C40 Ru2 C42 79.4(7) . . ?
C41 Ru2 C42 103.3(6) . . ?
C12 Ru2 C42 80.7(6) . . ?
C39 Ru2 Ru1 88.9(5) . . ?
C40 Ru2 Ru1 160.8(5) . . ?
C41 Ru2 Ru1 107.1(5) . . ?
C12 Ru2 Ru1 52.5(4) . . ?
C42 Ru2 Ru1 95.4(4) . . ?
C39 Ru2 Ru3 145.5(5) . . ?
C40 Ru2 Ru3 122.0(5) . . ?
C41 Ru2 Ru3 86.2(4) . . ?
C12 Ru2 Ru3 82.6(4) . . ?
C42 Ru2 Ru3 45.4(4) . . ?
Ru1 Ru2 Ru3 60.59(4) . . ?
C44 Ru3 C43 89.4(7) . . ?
C44 Ru3 C42 81.3(7) . . ?
C43 Ru3 C42 107.8(7) . . ?
C44 Ru3 C35 101.0(7) . . ?
C43 Ru3 C35 164.5(6) . . ?
C42 Ru3 C35 85.3(6) . . ?
C44 Ru3 C29 77.5(6) . . ?
C43 Ru3 C29 94.1(6) . . ?
C42 Ru3 C29 149.2(7) . . ?
C35 Ru3 C29 77.2(6) . . ?
C44 Ru3 Ru1 152.9(5) . . ?
C43 Ru3 Ru1 115.9(5) . . ?
C42 Ru3 Ru1 98.6(5) . . ?
C35 Ru3 Ru1 52.3(4) . . ?
C29 Ru3 Ru1 90.6(4) . . ?
C44 Ru3 Ru2 131.8(5) . . ?
C43 Ru3 Ru2 95.9(4) . . ?
C42 Ru3 Ru2 51.4(5) . . ?
C35 Ru3 Ru2 85.8(4) . . ?
C29 Ru3 Ru2 149.0(4) . . ?
Ru1 Ru3 Ru2 58.73(4) . . ?
C9 Fe1 C10 42.0(5) . . ?
C9 Fe1 C5 134.4(8) . . ?
C10 Fe1 C5 123.1(9) . . ?
C9 Fe1 C3 122.0(10) . . ?
C10 Fe1 C3 163.9(10) . . ?
C5 Fe1 C3 67.9(12) . . ?
C9 Fe1 C1 166.7(8) . . ?
C10 Fe1 C1 125.8(7) . . ?
C5 Fe1 C1 42.0(6) . . ?
C3 Fe1 C1 70.4(9) . . ?
C9 Fe1 C4 114.6(8) . . ?
C10 Fe1 C4 139.7(9) . . ?
C5 Fe1 C4 41.4(8) . . ?
C3 Fe1 C4 39.4(9) . . ?
C1 Fe1 C4 71.1(6) . . ?
C9 Fe1 C8 40.9(5) . . ?
C10 Fe1 C8 68.8(7) . . ?
C5 Fe1 C8 158.9(8) . . ?
C3 Fe1 C8 97.2(11) . . ?
C1 Fe1 C8 148.8(8) . . ?
C4 Fe1 C8 117.7(8) . . ?
C9 Fe1 C6 68.6(7) . . ?
C10 Fe1 C6 40.6(5) . . ?
C5 Fe1 C6 134.1(8) . . ?
C3 Fe1 C6 142.3(10) . . ?
C1 Fe1 C6 105.1(7) . . ?
C4 Fe1 C6 175.5(8) . . ?
C8 Fe1 C6 66.8(7) . . ?
C9 Fe1 C2 153.3(10) . . ?
C10 Fe1 C2 151.6(9) . . ?
C5 Fe1 C2 65.5(9) . . ?
C3 Fe1 C2 40.7(8) . . ?
C1 Fe1 C2 39.5(7) . . ?
C4 Fe1 C2 66.3(9) . . ?
C8 Fe1 C2 113.4(10) . . ?
C6 Fe1 C2 112.4(9) . . ?
C9 Fe1 C7 67.5(7) . . ?
C10 Fe1 C7 67.3(7) . . ?
C5 Fe1 C7 157.4(8) . . ?
C3 Fe1 C7 107.3(11) . . ?
C1 Fe1 C7 115.5(7) . . ?
C4 Fe1 C7 144.5(9) . . ?
C8 Fe1 C7 39.2(5) . . ?
C6 Fe1 C7 39.0(4) . . ?
C2 Fe1 C7 96.0(10) . . ?
C24 Fe2 C19 118.2(11) . . ?
C24 Fe2 C23 40.4(5) . . ?
C19 Fe2 C23 125.1(9) . . ?
C24 Fe2 C21 140.8(8) . . ?
C19 Fe2 C21 69.7(9) . . ?
C23 Fe2 C21 164.6(8) . . ?
C24 Fe2 C22 171.3(8) . . ?
C19 Fe2 C22 70.4(10) . . ?
C23 Fe2 C22 134.7(8) . . ?
C21 Fe2 C22 40.9(7) . . ?
C24 Fe2 C18 144.3(8) . . ?
C19 Fe2 C18 42.1(9) . . ?
C23 Fe2 C18 117.8(7) . . ?
C21 Fe2 C18 69.1(6) . . ?
C22 Fe2 C18 41.3(7) . . ?
C24 Fe2 C20 118.3(9) . . ?
C19 Fe2 C20 40.9(8) . . ?
C23 Fe2 C20 153.4(9) . . ?
C21 Fe2 C20 40.5(8) . . ?
C22 Fe2 C20 68.6(9) . . ?
C18 Fe2 C20 68.8(8) . . ?
C24 Fe2 C25 39.6(4) . . ?
C19 Fe2 C25 137.5(9) . . ?
C23 Fe2 C25 66.1(7) . . ?
C21 Fe2 C25 106.8(7) . . ?
C22 Fe2 C25 135.1(8) . . ?
C18 Fe2 C25 175.8(7) . . ?
C20 Fe2 C25 108.4(8) . . ?
C24 Fe2 C27 65.8(7) . . ?
C19 Fe2 C27 153.1(8) . . ?
C23 Fe2 C27 38.9(4) . . ?
C21 Fe2 C27 126.0(8) . . ?
C22 Fe2 C27 106.1(8) . . ?
C18 Fe2 C27 117.7(7) . . ?
C20 Fe2 C27 164.3(8) . . ?
C25 Fe2 C27 64.1(6) . . ?
C24 Fe2 C26 64.9(7) . . ?
C19 Fe2 C26 169.2(8) . . ?
C23 Fe2 C26 64.5(6) . . ?
C21 Fe2 C26 101.2(7) . . ?
C22 Fe2 C26 106.9(7) . . ?
C18 Fe2 C26 141.4(8) . . ?
C20 Fe2 C26 128.2(8) . . ?
C25 Fe2 C26 37.8(4) . . ?
C27 Fe2 C26 37.5(4) . . ?
C17 S1 C14 92.5(8) . . ?
C2 C1 C5 103.5(16) . . ?
C2 C1 C11 128.9(14) . . ?
C5 C1 C11 127.2(15) . . ?
C2 C1 Fe1 74.1(13) . . ?
C5 C1 Fe1 68.4(8) . . ?
C11 C1 Fe1 126.7(9) . . ?
C1 C2 C3 109.8(19) . . ?
C1 C2 Fe1 66.4(11) . . ?
C3 C2 Fe1 65.9(14) . . ?
C1 C2 H2 124.5 . . ?
C3 C2 H2 124.5 . . ?
Fe1 C2 H2 124.5 . . ?
C4 C3 C2 108(2) . . ?
C4 C3 Fe1 70.3(12) . . ?
C2 C3 Fe1 73.4(14) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 107.4(15) . . ?
C3 C4 Fe1 70.3(14) . . ?
C5 C4 Fe1 68.6(10) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 110.2(16) . . ?
C4 C5 Fe1 69.9(9) . . ?
C1 C5 Fe1 69.7(9) . . ?
C4 C5 H5 124.9 . . ?
C1 C5 H5 124.9 . . ?
Fe1 C5 H5 124.9 . . ?
C7 C6 C10 108.0 . . ?
C7 C6 Fe1 72.5(8) . . ?
C10 C6 Fe1 65.6(8) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe1 C6 H6 126.0 . . ?
C6 C7 C8 108.0 . . ?
C6 C7 Fe1 68.5(8) . . ?
C8 C7 Fe1 67.7(8) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.0 . . ?
C9 C8 Fe1 65.7(8) . . ?
C7 C8 Fe1 73.1(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.0 . . ?
C8 C9 Fe1 73.4(9) . . ?
C10 C9 Fe1 69.5(8) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C9 C10 C6 108.0 . . ?
C9 C10 Fe1 68.5(8) . . ?
C6 C10 Fe1 73.8(8) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C35 113.4(13) . . ?
C12 C11 C1 122.9(13) . . ?
C35 C11 C1 123.4(13) . . ?
C12 C11 Ru1 68.6(8) . . ?
C35 C11 Ru1 68.8(8) . . ?
C1 C11 Ru1 126.3(9) . . ?
C11 C12 C13 120.6(13) . . ?
C11 C12 Ru2 128.4(10) . . ?
C13 C12 Ru2 111.0(9) . . ?
C11 C12 Ru1 75.1(8) . . ?
C13 C12 Ru1 123.7(9) . . ?
Ru2 C12 Ru1 78.3(5) . . ?
O1 C13 C14 120.1(13) . . ?
O1 C13 C12 121.4(13) . . ?
C14 C13 C12 118.3(12) . . ?
C13 C14 C15 129.0(12) . . ?
C13 C14 S1 117.5(11) . . ?
C15 C14 S1 113.5(10) . . ?
C16 C15 C14 103.9(12) . . ?
C16 C15 H15 128.1 . . ?
C14 C15 H15 128.1 . . ?
C17 C16 C15 116.4(15) . . ?
C17 C16 H16 121.8 . . ?
C15 C16 H16 121.8 . . ?
C16 C17 S1 113.7(13) . . ?
C16 C17 H17 123.1 . . ?
S1 C17 H17 123.1 . . ?
C22 C18 C19 107.7(15) . . ?
C22 C18 C28 126.8(16) . . ?
C19 C18 C28 125.3(16) . . ?
C22 C18 Fe2 69.5(9) . . ?
C19 C18 Fe2 68.1(12) . . ?
C28 C18 Fe2 124.7(11) . . ?
C20 C19 C18 106.6(19) . . ?
C20 C19 Fe2 70.8(12) . . ?
C18 C19 Fe2 69.8(10) . . ?
C20 C19 H19 126.6 . . ?
C18 C19 H19 126.7 . . ?
Fe2 C19 H19 126.6 . . ?
C21 C20 C19 109.5(18) . . ?
C21 C20 Fe2 69.5(10) . . ?
C19 C20 Fe2 68.3(11) . . ?
C21 C20 H20 125.2 . . ?
C19 C20 H20 125.2 . . ?
Fe2 C20 H20 125.2 . . ?
C20 C21 C22 108.3(15) . . ?
C20 C21 Fe2 70.0(10) . . ?
C22 C21 Fe2 69.6(8) . . ?
C20 C21 H21 125.8 . . ?
C22 C21 H21 125.8 . . ?
Fe2 C21 H21 125.8 . . ?
C21 C22 C18 107.7(16) . . ?
C21 C22 Fe2 69.6(9) . . ?
C18 C22 Fe2 69.2(9) . . ?
C21 C22 H22 126.2 . . ?
C18 C22 H22 126.2 . . ?
Fe2 C22 H22 126.2 . . ?
C27 C23 C24 108.0 . . ?
C27 C23 Fe2 75.0(8) . . ?
C24 C23 Fe2 68.7(8) . . ?
C27 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
Fe2 C23 H23 125.9 . . ?
C25 C24 C23 108.0 . . ?
C25 C24 Fe2 74.1(8) . . ?
C23 C24 Fe2 70.8(8) . . ?
C25 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
Fe2 C24 H24 125.9 . . ?
C26 C25 C24 108.0 . . ?
C26 C25 Fe2 74.4(7) . . ?
C24 C25 Fe2 66.3(8) . . ?
C26 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
Fe2 C25 H25 126.0 . . ?
C25 C26 C27 108.0 . . ?
C25 C26 Fe2 67.8(7) . . ?
C27 C26 Fe2 69.6(7) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe2 C26 H26 126.0 . . ?
C26 C27 C23 108.0 . . ?
C26 C27 Fe2 72.9(7) . . ?
C23 C27 Fe2 66.1(7) . . ?
C26 C27 H27 126.0 . . ?
C23 C27 H27 126.0 . . ?
Fe2 C27 H27 126.0 . . ?
C29 C28 O3 118.6(13) . . ?
C29 C28 C18 127.2(14) . . ?
O3 C28 C18 113.8(15) . . ?
C28 C29 C30 127.0(13) . . ?
C28 C29 Ru3 111.8(11) . . ?
C30 C29 Ru3 120.5(11) . . ?
O2 C30 C29 121.4(14) . . ?
O2 C30 C31 123.2(15) . . ?
C29 C30 C31 115.3(12) . . ?
C32 C31 C30 130.2(10) . . ?
C32 C31 S2 116.3(9) . . ?
C30 C31 S2 113.4(10) . . ?
C34 S2 C31 91.1(10) . . ?
C33 C32 C31 106.3(9) . . ?
C33 C32 H32 126.9 . . ?
C31 C32 H32 126.8 . . ?
C32 C33 C34 112.0(13) . . ?
C32 C33 H33 124.0 . . ?
C34 C33 H33 124.0 . . ?
C33 C34 S2 114.3(15) . . ?
C33 C34 H34 122.8 . . ?
S2 C34 H34 122.8 . . ?
O3 C35 C11 116.0(13) . . ?
O3 C35 Ru3 115.1(10) . . ?
C11 C35 Ru3 128.8(11) . . ?
O3 C35 Ru1 119.3(9) . . ?
C11 C35 Ru1 74.5(8) . . ?
Ru3 C35 Ru1 82.1(6) . . ?
O4 C36 Ru1 175.7(14) . . ?
O5 C37 Ru1 178.4(14) . . ?
O6 C38 Ru1 175.3(13) . . ?
O7 C39 Ru2 177.5(14) . . ?
O8 C40 Ru2 177.1(17) . . ?
O9 C41 Ru2 174.5(13) . . ?
O10 C42 Ru3 142.6(14) . . ?
O10 C42 Ru2 133.9(13) . . ?
Ru3 C42 Ru2 83.2(6) . . ?
O11 C43 Ru3 177.3(15) . . ?
O12 C44 Ru3 176.2(16) . . ?
C35 O3 C28 113.3(12) . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.933
_refine_diff_density_max         6.411
_refine_diff_density_min         -3.011
_refine_diff_density_rms         0.299
####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1833763'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 181 51 ' '
2 0.367 0.342 0.826 9 3 ' '
3 0.633 0.658 0.174 9 3 ' '
_platon_squeeze_details          
;
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 Fe2 O8 Ru2'
_chemical_formula_weight         998.50

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.420(2)
_cell_length_b                   12.656(2)
_cell_length_c                   14.050(2)
_cell_angle_alpha                94.236(5)
_cell_angle_beta                 106.349(5)
_cell_angle_gamma                107.077(5)
_cell_volume                     1996.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2.47
_cell_measurement_theta_min      26.38
_cell_measurement_theta_max      50211

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_T_max  0.8639
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69759
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7831
_reflns_number_gt                7395
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0223P)²+4.7729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7831
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.17325(2) 0.245946(18) 0.244929(17) 0.01647(6) Uani 1 1 d . . .
Ru2 Ru 0.41653(2) 0.311069(18) 0.328688(17) 0.01695(6) Uani 1 1 d . . .
Fe1 Fe 0.24111(4) 0.07013(3) 0.50984(3) 0.01916(10) Uani 1 1 d . . .
Fe2 Fe 0.61295(4) 0.22476(4) 0.11137(3) 0.02201(10) Uani 1 1 d . . .
O1 O 0.51315(18) 0.05910(18) 0.29702(17) 0.0262(5) Uani 1 1 d . . .
C31 C 0.3008(2) 0.2842(2) 0.1716(2) 0.0170(6) Uani 1 1 d . . .
O2 O 0.3418(2) 0.47136(17) 0.14092(17) 0.0283(5) Uani 1 1 d . . .
O4 O -0.0196(2) 0.0656(2) 0.08251(19) 0.0355(6) Uani 1 1 d . . .
O3 O 0.0111(2) 0.2164(2) 0.37895(19) 0.0363(6) Uani 1 1 d . . .
C12 C 0.3534(2) 0.1334(2) 0.2409(2) 0.0162(5) Uani 1 1 d . . .
C11 C 0.2733(2) 0.1421(2) 0.2955(2) 0.0166(6) Uani 1 1 d . . .
C30 C 0.3699(2) 0.2108(2) 0.1716(2) 0.0157(5) Uani 1 1 d . . .
C39 C 0.0769(3) 0.2250(3) 0.3357(2) 0.0237(6) Uani 1 1 d . . .
C40 C 0.0526(3) 0.1348(3) 0.1440(2) 0.0230(6) Uani 1 1 d . . .
O7 O 0.5842(2) 0.2772(2) 0.5214(2) 0.0460(7) Uani 1 1 d . . .
C32 C 0.2975(3) 0.3713(2) 0.1063(2) 0.0194(6) Uani 1 1 d . . .
O8 O 0.6174(3) 0.5072(2) 0.3074(2) 0.0486(7) Uani 1 1 d . . .
C44 C 0.5435(3) 0.4347(3) 0.3152(2) 0.0303(7) Uani 1 1 d . . .
C43 C 0.5220(3) 0.2896(3) 0.4498(3) 0.0288(7) Uani 1 1 d . . .
C14 C 0.3252(3) -0.0750(2) 0.2064(2) 0.0215(6) Uani 1 1 d . . .
O5 O 0.0816(2) 0.4380(2) 0.1729(3) 0.0496(8) Uani 1 1 d . . .
C21 C 0.4426(3) 0.1190(3) 0.0418(2) 0.0219(6) Uani 1 1 d . . .
H21 H 0.4112 0.0404 0.0491 0.026 Uiso 1 1 calc R . .
C20 C 0.4413(2) 0.2144(2) 0.1030(2) 0.0185(6) Uani 1 1 d . . .
C1 C 0.2579(3) 0.0627(2) 0.3666(2) 0.0186(6) Uani 1 1 d . . .
C24 C 0.4978(3) 0.3122(3) 0.0669(2) 0.0226(6) Uani 1 1 d . . .
H24 H 0.5110 0.3900 0.0945 0.027 Uiso 1 1 calc R . .
C5 C 0.3494(3) 0.0321(2) 0.4363(2) 0.0203(6) Uani 1 1 d . . .
H5 H 0.4352 0.0697 0.4537 0.024 Uiso 1 1 calc R . .
C6 C 0.2328(3) 0.2221(3) 0.5651(2) 0.0288(7) Uani 1 1 d . . .
H6 H 0.2277 0.2837 0.5276 0.035 Uiso 1 1 calc R . .
C13 C 0.4087(3) 0.0412(2) 0.2518(2) 0.0193(6) Uani 1 1 d . . .
C8 C 0.1815(3) 0.0612(3) 0.6314(2) 0.0298(7) Uani 1 1 d . . .
H8 H 0.1346 -0.0072 0.6485 0.036 Uiso 1 1 calc R . .
C15 C 0.2120(3) -0.0955(3) 0.1394(2) 0.0256(7) Uani 1 1 d . . .
H15 H 0.1864 -0.0358 0.1207 0.031 Uiso 1 1 calc R . .
C7 C 0.1351(3) 0.1319(3) 0.5697(3) 0.0305(7) Uani 1 1 d . . .
H7 H 0.0509 0.1210 0.5370 0.037 Uiso 1 1 calc R . .
C19 C 0.3618(3) -0.1657(3) 0.2342(3) 0.0317(8) Uani 1 1 d . . .
H19 H 0.4368 -0.1530 0.2797 0.038 Uiso 1 1 calc R . .
C23 C 0.5310(3) 0.2770(3) -0.0158(2) 0.0269(7) Uani 1 1 d . . .
H23 H 0.5710 0.3262 -0.0550 0.032 Uiso 1 1 calc R . .
C22 C 0.4965(3) 0.1579(3) -0.0314(2) 0.0266(7) Uani 1 1 d . . .
H22 H 0.5091 0.1108 -0.0830 0.032 Uiso 1 1 calc R . .
C25 C 0.7125(3) 0.2336(3) 0.2570(3) 0.0379(9) Uani 1 1 d . . .
H25 H 0.6838 0.2312 0.3153 0.045 Uiso 1 1 calc R . .
C4 C 0.2935(3) -0.0626(3) 0.4749(2) 0.0244(6) Uani 1 1 d . . .
H4 H 0.3341 -0.1015 0.5232 0.029 Uiso 1 1 calc R . .
C9 C 0.3068(3) 0.1069(3) 0.6641(2) 0.0287(7) Uani 1 1 d . . .
H9 H 0.3619 0.0753 0.7074 0.034 Uiso 1 1 calc R . .
C41 C 0.1164(3) 0.3695(3) 0.2025(3) 0.0281(7) Uani 1 1 d . . .
C27 C 0.7608(3) 0.1796(3) 0.1199(3) 0.0366(8) Uani 1 1 d . . .
H27 H 0.7713 0.1331 0.0666 0.044 Uiso 1 1 calc R . .
C2 C 0.1464(3) -0.0134(2) 0.3663(2) 0.0213(6) Uani 1 1 d . . .
H2 H 0.0677 -0.0126 0.3272 0.026 Uiso 1 1 calc R . .
C3 C 0.1688(3) -0.0903(2) 0.4315(2) 0.0251(7) Uani 1 1 d . . .
H3 H 0.1084 -0.1517 0.4449 0.030 Uiso 1 1 calc R . .
C28 C 0.7908(3) 0.2983(3) 0.1344(3) 0.0349(8) Uani 1 1 d . . .
H28 H 0.8261 0.3481 0.0932 0.042 Uiso 1 1 calc R . .
C10 C 0.3393(3) 0.2064(3) 0.6229(2) 0.0277(7) Uani 1 1 d . . .
H10 H 0.4204 0.2552 0.6326 0.033 Uiso 1 1 calc R . .
C42 C 0.3557(3) 0.4032(3) 0.3968(3) 0.0293(7) Uani 1 1 d . . .
C16 C 0.1372(3) -0.2051(3) 0.1004(3) 0.0338(8) Uani 1 1 d . . .
H16 H 0.0613 -0.2186 0.0560 0.041 Uiso 1 1 calc R . .
C18 C 0.2870(4) -0.2742(3) 0.1944(3) 0.0409(9) Uani 1 1 d . . .
H18 H 0.3121 -0.3343 0.2128 0.049 Uiso 1 1 calc R . .
C26 C 0.7120(3) 0.1402(3) 0.1957(3) 0.0376(9) Uani 1 1 d . . .
H26 H 0.6831 0.0616 0.2039 0.045 Uiso 1 1 calc R . .
C17 C 0.1754(4) -0.2936(3) 0.1274(3) 0.0399(9) Uani 1 1 d . . .
H17 H 0.1256 -0.3668 0.1004 0.048 Uiso 1 1 calc R . .
C29 C 0.7612(3) 0.3319(3) 0.2200(3) 0.0378(8) Uani 1 1 d . . .
H29 H 0.7724 0.4089 0.2482 0.045 Uiso 1 1 calc R . .
O6 O 0.3375(2) 0.4665(2) 0.4480(2) 0.0445(7) Uani 1 1 d . . .
C34 C 0.1928(3) 0.2211(3) -0.0495(2) 0.0262(7) Uani 1 1 d . . .
H34 H 0.2082 0.1671 -0.0113 0.031 Uiso 1 1 calc R . .
C33 C 0.2289(3) 0.3325(3) -0.0029(2) 0.0225(6) Uani 1 1 d . . .
C38 C 0.2005(4) 0.4114(3) -0.0598(3) 0.0457(10) Uani 1 1 d . . .
H38 H 0.2233 0.4858 -0.0294 0.055 Uiso 1 1 calc R . .
C35 C 0.1345(3) 0.1903(3) -0.1518(3) 0.0386(9) Uani 1 1 d . . .
H35 H 0.1133 0.1163 -0.1826 0.046 Uiso 1 1 calc R . .
C36 C 0.1078(4) 0.2694(4) -0.2084(3) 0.0563(13) Uani 1 1 d . . .
H36 H 0.0696 0.2491 -0.2775 0.068 Uiso 1 1 calc R . .
C37 C 0.1383(5) 0.3797(4) -0.1615(3) 0.0664(16) Uani 1 1 d . . .
H37 H 0.1169 0.4323 -0.1988 0.080 Uiso 1 1 calc R . .


_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 C40 1.872(3) . ?
Ru1 C39 1.962(3) . ?
Ru1 C41 1.962(3) . ?
Ru1 C31 2.085(3) . ?
Ru1 C11 2.092(3) . ?
Ru1 Ru2 2.7543(6) . ?
Ru2 C42 1.899(3) . ?
Ru2 C43 1.926(3) . ?
Ru2 C44 1.932(3) . ?
Ru2 C31 2.206(3) . ?
Ru2 C11 2.259(3) . ?
Ru2 C12 2.281(3) . ?
Ru2 C30 2.292(3) . ?
Fe1 C8 2.042(3) . ?
Fe1 C3 2.045(3) . ?
Fe1 C7 2.045(3) . ?
Fe1 C4 2.045(3) . ?
Fe1 C2 2.046(3) . ?
Fe1 C5 2.049(3) . ?
Fe1 C9 2.053(3) . ?
Fe1 C10 2.062(3) . ?
Fe1 C6 2.062(3) . ?
Fe1 C1 2.078(3) . ?
Fe2 C24 2.046(3) . ?
Fe2 C25 2.047(4) . ?
Fe2 C28 2.048(3) . ?
Fe2 C29 2.050(4) . ?
Fe2 C21 2.050(3) . ?
Fe2 C26 2.050(3) . ?
Fe2 C23 2.051(3) . ?
Fe2 C27 2.052(3) . ?
Fe2 C22 2.056(3) . ?
Fe2 C20 2.065(3) . ?
O1 C13 1.217(4) . ?
C31 C30 1.438(4) . ?
C31 C32 1.488(4) . ?
O2 C32 1.221(4) . ?
O4 C40 1.144(4) . ?
O3 C39 1.134(4) . ?
C12 C11 1.438(4) . ?
C12 C30 1.444(4) . ?
C12 C13 1.515(4) . ?
C11 C1 1.480(4) . ?
C30 C20 1.477(4) . ?
O7 C43 1.135(4) . ?
C32 C33 1.494(4) . ?
O8 C44 1.129(4) . ?
C14 C15 1.391(4) . ?
C14 C19 1.396(4) . ?
C14 C13 1.497(4) . ?
O5 C41 1.132(4) . ?
C21 C22 1.421(4) . ?
C21 C20 1.436(4) . ?
C21 H21 0.9800 . ?
C20 C24 1.436(4) . ?
C1 C2 1.434(4) . ?
C1 C5 1.445(4) . ?
C24 C23 1.421(4) . ?
C24 H24 0.9800 . ?
C5 C4 1.425(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.421(5) . ?
C6 C10 1.422(5) . ?
C6 H6 0.9800 . ?
C8 C9 1.413(5) . ?
C8 C7 1.421(5) . ?
C8 H8 0.9800 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C7 H7 0.9800 . ?
C19 C18 1.380(5) . ?
C19 H19 0.9300 . ?
C23 C22 1.422(5) . ?
C23 H23 0.9800 . ?
C22 H22 0.9800 . ?
C25 C26 1.409(6) . ?
C25 C29 1.419(5) . ?
C25 H25 0.9800 . ?
C4 C3 1.418(5) . ?
C4 H4 0.9800 . ?
C9 C10 1.422(5) . ?
C9 H9 0.9800 . ?
C27 C26 1.418(5) . ?
C27 C28 1.421(5) . ?
C27 H27 0.9800 . ?
C2 C3 1.419(4) . ?
C2 H2 0.9800 . ?
C3 H3 0.9800 . ?
C28 C29 1.423(5) . ?
C28 H28 0.9800 . ?
C10 H10 0.9800 . ?
C42 O6 1.151(4) . ?
C16 C17 1.378(5) . ?
C16 H16 0.9300 . ?
C18 C17 1.378(6) . ?
C18 H18 0.9300 . ?
C26 H26 0.9800 . ?
C17 H17 0.9300 . ?
C29 H29 0.9800 . ?
C34 C35 1.381(5) . ?
C34 C33 1.394(4) . ?
C34 H34 0.9300 . ?
C33 C38 1.387(5) . ?
C38 C37 1.383(5) . ?
C38 H38 0.9300 . ?
C35 C36 1.382(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?

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
C40 Ru1 C39 91.39(13) . . ?
C40 Ru1 C41 95.18(13) . . ?
C39 Ru1 C41 89.12(13) . . ?
C40 Ru1 C31 98.62(12) . . ?
C39 Ru1 C31 169.69(12) . . ?
C41 Ru1 C31 92.43(12) . . ?
C40 Ru1 C11 95.18(12) . . ?
C39 Ru1 C11 99.36(12) . . ?
C41 Ru1 C11 166.43(12) . . ?
C31 Ru1 C11 77.36(11) . . ?
C40 Ru1 Ru2 138.01(9) . . ?
C39 Ru1 Ru2 118.17(9) . . ?
C41 Ru1 Ru2 113.12(9) . . ?
C31 Ru1 Ru2 52.03(8) . . ?
C11 Ru1 Ru2 53.48(7) . . ?
C42 Ru2 C43 94.77(15) . . ?
C42 Ru2 C44 94.68(14) . . ?
C43 Ru2 C44 90.66(14) . . ?
C42 Ru2 C31 102.04(13) . . ?
C43 Ru2 C31 161.52(12) . . ?
C44 Ru2 C31 95.51(12) . . ?
C42 Ru2 C11 101.98(12) . . ?
C43 Ru2 C11 97.66(12) . . ?
C44 Ru2 C11 160.63(12) . . ?
C31 Ru2 C11 71.54(10) . . ?
C42 Ru2 C12 138.13(12) . . ?
C43 Ru2 C12 98.20(12) . . ?
C44 Ru2 C12 124.64(12) . . ?
C31 Ru2 C12 64.04(10) . . ?
C11 Ru2 C12 36.92(10) . . ?
C42 Ru2 C30 138.75(12) . . ?
C43 Ru2 C30 124.86(12) . . ?
C44 Ru2 C30 95.72(12) . . ?
C31 Ru2 C30 37.23(10) . . ?
C11 Ru2 C30 65.19(10) . . ?
C12 Ru2 C30 36.83(10) . . ?
C42 Ru2 Ru1 70.21(10) . . ?
C43 Ru2 Ru1 134.23(10) . . ?
C44 Ru2 Ru1 132.20(10) . . ?
C31 Ru2 Ru1 48.17(7) . . ?
C11 Ru2 Ru1 48.09(7) . . ?
C12 Ru2 Ru1 72.29(7) . . ?
C30 Ru2 Ru1 73.32(7) . . ?
C8 Fe1 C3 103.96(13) . . ?
C8 Fe1 C7 40.68(14) . . ?
C3 Fe1 C7 117.25(14) . . ?
C8 Fe1 C4 113.75(13) . . ?
C3 Fe1 C4 40.56(13) . . ?
C7 Fe1 C4 148.96(13) . . ?
C8 Fe1 C2 126.09(13) . . ?
C3 Fe1 C2 40.58(12) . . ?
C7 Fe1 C2 109.54(13) . . ?
C4 Fe1 C2 68.42(12) . . ?
C8 Fe1 C5 148.75(13) . . ?
C3 Fe1 C5 68.39(12) . . ?
C7 Fe1 C5 169.73(13) . . ?
C4 Fe1 C5 40.73(12) . . ?
C2 Fe1 C5 68.58(12) . . ?
C8 Fe1 C9 40.39(14) . . ?
C3 Fe1 C9 123.07(13) . . ?
C7 Fe1 C9 68.15(14) . . ?
C4 Fe1 C9 103.79(13) . . ?
C2 Fe1 C9 161.79(13) . . ?
C5 Fe1 C9 116.95(13) . . ?
C8 Fe1 C10 68.09(14) . . ?
C3 Fe1 C10 161.69(13) . . ?
C7 Fe1 C10 68.20(14) . . ?
C4 Fe1 C10 125.88(13) . . ?
C2 Fe1 C10 157.09(13) . . ?
C5 Fe1 C10 109.33(13) . . ?
C9 Fe1 C10 40.44(13) . . ?
C8 Fe1 C6 68.02(14) . . ?
C3 Fe1 C6 153.79(13) . . ?
C7 Fe1 C6 40.49(14) . . ?
C4 Fe1 C6 165.63(14) . . ?
C2 Fe1 C6 123.02(13) . . ?
C5 Fe1 C6 131.35(13) . . ?
C9 Fe1 C6 67.81(13) . . ?
C10 Fe1 C6 40.33(13) . . ?
C8 Fe1 C1 165.99(13) . . ?
C3 Fe1 C1 68.41(12) . . ?
C7 Fe1 C1 131.15(13) . . ?
C4 Fe1 C1 68.67(12) . . ?
C2 Fe1 C1 40.68(11) . . ?
C5 Fe1 C1 40.99(11) . . ?
C9 Fe1 C1 153.62(13) . . ?
C10 Fe1 C1 122.63(12) . . ?
C6 Fe1 C1 113.34(12) . . ?
C24 Fe2 C25 124.92(15) . . ?
C24 Fe2 C28 120.44(13) . . ?
C25 Fe2 C28 68.16(14) . . ?
C24 Fe2 C29 107.20(14) . . ?
C25 Fe2 C29 40.53(15) . . ?
C28 Fe2 C29 40.63(15) . . ?
C24 Fe2 C21 68.57(12) . . ?
C25 Fe2 C21 125.56(13) . . ?
C28 Fe2 C21 157.87(14) . . ?
C29 Fe2 C21 160.89(14) . . ?
C24 Fe2 C26 161.84(14) . . ?
C25 Fe2 C26 40.23(16) . . ?
C28 Fe2 C26 68.20(14) . . ?
C29 Fe2 C26 68.06(16) . . ?
C21 Fe2 C26 109.82(14) . . ?
C24 Fe2 C23 40.57(12) . . ?
C25 Fe2 C23 159.11(15) . . ?
C28 Fe2 C23 104.50(13) . . ?
C29 Fe2 C23 121.36(14) . . ?
C21 Fe2 C23 68.36(13) . . ?
C26 Fe2 C23 157.11(15) . . ?
C24 Fe2 C27 155.88(13) . . ?
C25 Fe2 C27 67.84(16) . . ?
C28 Fe2 C27 40.54(15) . . ?
C29 Fe2 C27 68.10(16) . . ?
C21 Fe2 C27 123.51(14) . . ?
C26 Fe2 C27 40.45(15) . . ?
C23 Fe2 C27 120.09(14) . . ?
C24 Fe2 C22 68.20(13) . . ?
C25 Fe2 C22 160.10(15) . . ?
C28 Fe2 C22 120.71(14) . . ?
C29 Fe2 C22 156.99(14) . . ?
C21 Fe2 C22 40.49(12) . . ?
C26 Fe2 C22 123.16(15) . . ?
C23 Fe2 C22 40.50(13) . . ?
C27 Fe2 C22 106.39(15) . . ?
C24 Fe2 C20 40.88(11) . . ?
C25 Fe2 C20 110.55(13) . . ?
C28 Fe2 C20 157.97(14) . . ?
C29 Fe2 C20 123.87(14) . . ?
C21 Fe2 C20 40.85(11) . . ?
C26 Fe2 C20 126.04(13) . . ?
C23 Fe2 C20 68.54(12) . . ?
C27 Fe2 C20 161.07(13) . . ?
C22 Fe2 C20 68.36(12) . . ?
C30 C31 C32 123.8(3) . . ?
C30 C31 Ru1 117.8(2) . . ?
C32 C31 Ru1 117.3(2) . . ?
C30 C31 Ru2 74.63(16) . . ?
C32 C31 Ru2 126.02(19) . . ?
Ru1 C31 Ru2 79.80(10) . . ?
C11 C12 C30 116.6(2) . . ?
C11 C12 C13 120.2(2) . . ?
C30 C12 C13 123.0(2) . . ?
C11 C12 Ru2 70.74(15) . . ?
C30 C12 Ru2 72.02(15) . . ?
C13 C12 Ru2 131.11(19) . . ?
C12 C11 C1 115.9(2) . . ?
C12 C11 Ru1 114.77(19) . . ?
C1 C11 Ru1 128.4(2) . . ?
C12 C11 Ru2 72.34(15) . . ?
C1 C11 Ru2 126.25(19) . . ?
Ru1 C11 Ru2 78.43(9) . . ?
C31 C30 C12 111.3(2) . . ?
C31 C30 C20 121.7(2) . . ?
C12 C30 C20 126.9(2) . . ?
C31 C30 Ru2 68.14(15) . . ?
C12 C30 Ru2 71.15(15) . . ?
C20 C30 Ru2 130.67(19) . . ?
O3 C39 Ru1 171.3(3) . . ?
O4 C40 Ru1 178.6(3) . . ?
O2 C32 C31 121.8(3) . . ?
O2 C32 C33 120.5(3) . . ?
C31 C32 C33 117.5(2) . . ?
O8 C44 Ru2 179.8(3) . . ?
O7 C43 Ru2 179.8(4) . . ?
C15 C14 C19 119.2(3) . . ?
C15 C14 C13 122.3(3) . . ?
C19 C14 C13 118.5(3) . . ?
C22 C21 C20 108.3(3) . . ?
C22 C21 Fe2 69.97(18) . . ?
C20 C21 Fe2 70.15(17) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
Fe2 C21 H21 125.9 . . ?
C24 C20 C21 106.9(3) . . ?
C24 C20 C30 125.9(3) . . ?
C21 C20 C30 125.6(3) . . ?
C24 C20 Fe2 68.84(16) . . ?
C21 C20 Fe2 69.01(16) . . ?
C30 C20 Fe2 138.3(2) . . ?
C2 C1 C5 106.5(2) . . ?
C2 C1 C11 125.3(3) . . ?
C5 C1 C11 127.3(3) . . ?
C2 C1 Fe1 68.45(17) . . ?
C5 C1 Fe1 68.42(16) . . ?
C11 C1 Fe1 136.0(2) . . ?
C23 C24 C20 108.5(3) . . ?
C23 C24 Fe2 69.91(17) . . ?
C20 C24 Fe2 70.28(16) . . ?
C23 C24 H24 125.8 . . ?
C20 C24 H24 125.8 . . ?
Fe2 C24 H24 125.8 . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 69.50(17) . . ?
C1 C5 Fe1 70.59(16) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 108.2(3) . . ?
C7 C6 Fe1 69.10(18) . . ?
C10 C6 Fe1 69.83(18) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
O1 C13 C14 121.7(3) . . ?
O1 C13 C12 122.8(3) . . ?
C14 C13 C12 115.5(2) . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Fe1 70.21(18) . . ?
C7 C8 Fe1 69.77(18) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 Fe1 69.54(18) . . ?
C6 C7 Fe1 70.41(19) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.1 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C24 C23 C22 108.0(3) . . ?
C24 C23 Fe2 69.52(18) . . ?
C22 C23 Fe2 69.91(18) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
Fe2 C23 H23 126.0 . . ?
C21 C22 C23 108.3(3) . . ?
C21 C22 Fe2 69.55(18) . . ?
C23 C22 Fe2 69.58(19) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe2 C22 H22 125.8 . . ?
C26 C25 C29 108.5(3) . . ?
C26 C25 Fe2 70.0(2) . . ?
C29 C25 Fe2 69.8(2) . . ?
C26 C25 H25 125.8 . . ?
C29 C25 H25 125.8 . . ?
Fe2 C25 H25 125.8 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe1 69.70(17) . . ?
C5 C4 Fe1 69.78(17) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.40(18) . . ?
C10 C9 Fe1 70.14(18) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
O5 C41 Ru1 176.3(3) . . ?
C26 C27 C28 108.1(3) . . ?
C26 C27 Fe2 69.7(2) . . ?
C28 C27 Fe2 69.57(19) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
Fe2 C27 H27 126.0 . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 Fe1 69.67(18) . . ?
C1 C2 Fe1 70.87(17) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 125.6 . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe1 69.73(18) . . ?
C2 C3 Fe1 69.75(17) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.8 . . ?
C27 C28 C29 107.8(3) . . ?
C27 C28 Fe2 69.89(19) . . ?
C29 C28 Fe2 69.76(19) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
Fe2 C28 H28 126.1 . . ?
C6 C10 C9 107.6(3) . . ?
C6 C10 Fe1 69.84(18) . . ?
C9 C10 Fe1 69.42(19) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
O6 C42 Ru2 168.9(3) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C25 C26 C27 108.0(3) . . ?
C25 C26 Fe2 69.8(2) . . ?
C27 C26 Fe2 69.85(19) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe2 C26 H26 126.0 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C25 C29 C28 107.7(3) . . ?
C25 C29 Fe2 69.6(2) . . ?
C28 C29 Fe2 69.6(2) . . ?
C25 C29 H29 126.2 . . ?
C28 C29 H29 126.2 . . ?
Fe2 C29 H29 126.2 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C38 C33 C34 119.2(3) . . ?
C38 C33 C32 118.1(3) . . ?
C34 C33 C32 122.8(3) . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1833755'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H30 Cl2 Fe2 N2 O10 Ru2'
_chemical_formula_weight         1143.45

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'
N N 0.0061 0.0033 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   22.8840(19)
_cell_length_b                   15.4397(13)
_cell_length_c                   23.772(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8399.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    80452
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4544
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7982
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            256536
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8244
_reflns_number_gt                7250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0172P)²+12.4366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8244
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_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 0.178506(8) 0.632224(12) 0.108162(7) 0.01529(5) Uani 1 1 d . . .
Ru2 Ru 0.288677(8) 0.699174(12) 0.092411(8) 0.01642(5) Uani 1 1 d . . .
Fe1 Fe 0.063508(15) 0.80588(2) 0.238515(14) 0.02223(8) Uani 1 1 d . . .
Fe2 Fe 0.057940(15) 0.82410(2) -0.001705(13) 0.01902(8) Uani 1 1 d . . .
O1 O 0.26047(8) 0.63192(11) 0.23562(7) 0.0247(4) Uani 1 1 d . . .
O2 O 0.39535(11) 0.96730(15) 0.37510(10) 0.0524(6) Uani 1 1 d . . .
O3 O 0.36549(10) 1.05750(13) 0.31195(8) 0.0384(5) Uani 1 1 d . . .
O4 O 0.20179(7) 0.67357(10) -0.03416(7) 0.0215(4) Uani 1 1 d . . .
O5 O 0.09373(8) 0.55328(14) 0.19369(8) 0.0370(5) Uani 1 1 d . . .
O6 O 0.10355(9) 0.54861(13) 0.01589(8) 0.0363(5) Uani 1 1 d . . .
O7 O 0.26176(8) 0.47953(11) 0.11918(7) 0.0258(4) Uani 1 1 d . . .
O8 O 0.35702(9) 0.86685(13) 0.09543(9) 0.0388(5) Uani 1 1 d . . .
O9 O 0.38268(9) 0.60359(14) 0.16303(9) 0.0411(5) Uani 1 1 d . . .
O10 O 0.34356(9) 0.63466(14) -0.01900(9) 0.0411(5) Uani 1 1 d . . .
N1 N 0.36859(10) 0.98434(15) 0.33233(9) 0.0284(5) Uani 1 1 d . . .
N2 N 0.28304(10) 1.04442(14) -0.12187(9) 0.0287(5) Uani 1 1 d . . .
H2A H 0.2856 1.0448 -0.1588 0.034 Uiso 1 1 calc R . .
H2B H 0.2920 1.0912 -0.1026 0.034 Uiso 1 1 calc R . .
C1 C 0.14420(10) 0.80406(15) 0.19670(9) 0.0184(5) Uani 1 1 d . . .
C2 C 0.14864(10) 0.77657(18) 0.25474(10) 0.0241(5) Uani 1 1 d . . .
H2 H 0.1637 0.7194 0.2682 0.029 Uiso 1 1 calc R . .
C3 C 0.12908(12) 0.84560(19) 0.28937(11) 0.0313(6) Uani 1 1 d . . .
H3A H 0.1284 0.8456 0.3314 0.038 Uiso 1 1 calc R . .
C4 C 0.11126(13) 0.91499(19) 0.25404(12) 0.0358(7) Uani 1 1 d . . .
H4 H 0.0953 0.9719 0.2670 0.043 Uiso 1 1 calc R . .
C5 C 0.11960(12) 0.88950(17) 0.19715(11) 0.0263(6) Uani 1 1 d . . .
H5 H 0.1098 0.9250 0.1632 0.032 Uiso 1 1 calc R . .
C6 C 0.00291(11) 0.7198(2) 0.20808(11) 0.0340(7) Uani 1 1 d . . .
H6 H 0.0090 0.6783 0.1764 0.041 Uiso 1 1 calc R . .
C7 C 0.01409(12) 0.7030(2) 0.26617(12) 0.0352(7) Uani 1 1 d . . .
H7 H 0.0293 0.6476 0.2824 0.042 Uiso 1 1 calc R . .
C8 C -0.00025(12) 0.7787(2) 0.29651(11) 0.0382(7) Uani 1 1 d . . .
H8 H 0.0034 0.7863 0.3381 0.046 Uiso 1 1 calc R . .
C9 C -0.02015(12) 0.8424(2) 0.25824(12) 0.0414(8) Uani 1 1 d . . .
H9 H -0.0334 0.9023 0.2680 0.050 Uiso 1 1 calc R . .
C10 C -0.01789(11) 0.8056(2) 0.20321(12) 0.0381(7) Uani 1 1 d . . .
H10 H -0.0293 0.8353 0.1675 0.046 Uiso 1 1 calc R . .
C11 C 0.17789(10) 0.76660(14) 0.14909(9) 0.0161(4) Uani 1 1 d . . .
C12 C 0.23139(10) 0.72181(14) 0.15944(9) 0.0168(5) Uani 1 1 d . . .
C13 C 0.25724(10) 0.70508(15) 0.21560(9) 0.0184(5) Uani 1 1 d . . .
C14 C 0.28586(10) 0.78014(15) 0.24527(10) 0.0187(5) Uani 1 1 d . . .
C15 C 0.31960(10) 0.76322(16) 0.29308(10) 0.0216(5) Uani 1 1 d . . .
H15 H 0.3247 0.7052 0.3055 0.026 Uiso 1 1 calc R . .
C16 C 0.34549(11) 0.83027(17) 0.32239(10) 0.0245(5) Uani 1 1 d . . .
H16 H 0.3676 0.8192 0.3554 0.029 Uiso 1 1 calc R . .
C17 C 0.33858(10) 0.91353(16) 0.30269(10) 0.0222(5) Uani 1 1 d . . .
C18 C 0.30494(10) 0.93305(16) 0.25586(10) 0.0221(5) Uani 1 1 d . . .
H18 H 0.3002 0.9912 0.2436 0.027 Uiso 1 1 calc R . .
C19 C 0.27848(10) 0.86545(16) 0.22755(10) 0.0214(5) Uani 1 1 d . . .
H19 H 0.2549 0.8773 0.1956 0.026 Uiso 1 1 calc R . .
C20 C 0.11294(10) 0.82278(15) 0.06844(9) 0.0180(5) Uani 1 1 d . . .
C21 C 0.05381(11) 0.80470(18) 0.08320(10) 0.0246(5) Uani 1 1 d . . .
H21 H 0.0395 0.7510 0.1023 0.030 Uiso 1 1 calc R . .
C22 C 0.01866(12) 0.8765(2) 0.06683(10) 0.0311(6) Uani 1 1 d . . .
H22 H -0.0244 0.8824 0.0729 0.037 Uiso 1 1 calc R . .
C23 C 0.05577(12) 0.93890(18) 0.04123(11) 0.0296(6) Uani 1 1 d . . .
H23 H 0.0432 0.9960 0.0256 0.036 Uiso 1 1 calc R . .
C24 C 0.11358(11) 0.90606(16) 0.04139(10) 0.0229(5) Uani 1 1 d . . .
H24 H 0.1487 0.9356 0.0254 0.027 Uiso 1 1 calc R . .
C25 C 0.07530(11) 0.72888(18) -0.06055(10) 0.0257(5) Uani 1 1 d . . .
H25 H 0.1067 0.6841 -0.0579 0.031 Uiso 1 1 calc R . .
C26 C 0.01752(12) 0.72046(19) -0.04013(11) 0.0315(6) Uani 1 1 d . . .
H26 H 0.0007 0.6686 -0.0208 0.038 Uiso 1 1 calc R . .
C27 C -0.01244(11) 0.7993(2) -0.05200(11) 0.0317(6) Uani 1 1 d . . .
H27 H -0.0542 0.8122 -0.0427 0.038 Uiso 1 1 calc R . .
C28 C 0.02675(12) 0.85557(19) -0.08004(10) 0.0288(6) Uani 1 1 d . . .
H28 H 0.0177 0.9152 -0.0939 0.035 Uiso 1 1 calc R . .
C29 C 0.08108(11) 0.81212(18) -0.08501(10) 0.0260(6) Uani 1 1 d . . .
H29 H 0.1172 0.8361 -0.1028 0.031 Uiso 1 1 calc R . .
C30 C 0.16589(10) 0.77598(14) 0.08903(9) 0.0152(4) Uani 1 1 d . . .
C31 C 0.21151(10) 0.74108(14) 0.05493(9) 0.0151(4) Uani 1 1 d . . .
C32 C 0.21223(9) 0.74063(15) -0.00797(9) 0.0163(5) Uani 1 1 d . . .
C33 C 0.23197(10) 0.81967(15) -0.03706(9) 0.0170(5) Uani 1 1 d . . .
C34 C 0.24764(10) 0.89459(15) -0.00787(9) 0.0187(5) Uani 1 1 d . . .
H34 H 0.2474 0.8939 0.0321 0.022 Uiso 1 1 calc R . .
C35 C 0.26343(10) 0.96932(15) -0.03541(10) 0.0203(5) Uani 1 1 d . . .
H35 H 0.2732 1.0197 -0.0145 0.024 Uiso 1 1 calc R . .
C36 C 0.26519(10) 0.97125(15) -0.09450(10) 0.0196(5) Uani 1 1 d . . .
C37 C 0.25068(11) 0.89597(16) -0.12430(10) 0.0211(5) Uani 1 1 d . . .
H37 H 0.2521 0.8960 -0.1642 0.025 Uiso 1 1 calc R . .
C38 C 0.23435(10) 0.82174(15) -0.09601(10) 0.0190(5) Uani 1 1 d . . .
H38 H 0.2245 0.7712 -0.1168 0.023 Uiso 1 1 calc R . .
C39 C 0.12494(11) 0.58391(16) 0.16265(10) 0.0235(5) Uani 1 1 d . . .
C40 C 0.13178(11) 0.58071(16) 0.04919(10) 0.0240(5) Uani 1 1 d . . .
C41 C 0.23366(11) 0.53989(15) 0.11330(9) 0.0195(5) Uani 1 1 d . . .
C42 C 0.33195(11) 0.80364(16) 0.09399(11) 0.0240(5) Uani 1 1 d . . .
C43 C 0.32347(11) 0.65789(17) 0.02173(11) 0.0259(5) Uani 1 1 d . . .
C44 C 0.34828(11) 0.63761(17) 0.13732(11) 0.0259(5) Uani 1 1 d . . .
C45A C 0.41113(17) 0.9261(3) -0.1055(2) 0.0701(12) Uani 1 1 d . . .
H45C H 0.3814 0.9654 -0.0892 0.084 Uiso 1 1 calc R . .
H45D H 0.4009 0.9167 -0.1454 0.084 Uiso 1 1 calc R . .
Cl1A Cl 0.40747(5) 0.82833(7) -0.07087(4) 0.0666(3) Uani 1 1 d . . .
Cl2A Cl 0.47831(5) 0.97713(9) -0.10250(7) 0.1002(5) Uani 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 C41 1.908(2) . ?
Ru1 C39 1.933(3) . ?
Ru1 C40 1.934(3) . ?
Ru1 C12 2.205(2) . ?
Ru1 C31 2.235(2) . ?
Ru1 C30 2.284(2) . ?
Ru1 C11 2.292(2) . ?
Ru1 Ru2 2.7504(3) . ?
Ru2 C42 1.893(3) . ?
Ru2 C43 1.966(3) . ?
Ru2 C44 1.976(3) . ?
Ru2 C31 2.081(2) . ?
Ru2 C12 2.093(2) . ?
Fe1 C3 2.022(3) . ?
Fe1 C2 2.037(2) . ?
Fe1 C4 2.042(3) . ?
Fe1 C10 2.043(3) . ?
Fe1 C9 2.050(3) . ?
Fe1 C8 2.051(3) . ?
Fe1 C6 2.052(3) . ?
Fe1 C7 2.058(3) . ?
Fe1 C5 2.069(3) . ?
Fe1 C1 2.097(2) . ?
Fe2 C22 2.029(3) . ?
Fe2 C27 2.042(3) . ?
Fe2 C21 2.043(2) . ?
Fe2 C23 2.046(3) . ?
Fe2 C28 2.053(2) . ?
Fe2 C29 2.058(2) . ?
Fe2 C26 2.062(3) . ?
Fe2 C24 2.067(2) . ?
Fe2 C25 2.068(3) . ?
Fe2 C20 2.089(2) . ?
O1 C13 1.228(3) . ?
O2 N1 1.216(3) . ?
O3 N1 1.231(3) . ?
O4 C32 1.232(3) . ?
O5 C39 1.130(3) . ?
O6 C40 1.135(3) . ?
O7 C41 1.141(3) . ?
O8 C42 1.133(3) . ?
O9 C44 1.127(3) . ?
O10 C43 1.130(3) . ?
N1 C17 1.471(3) . ?
N2 C36 1.366(3) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C1 C5 1.434(4) . ?
C1 C2 1.447(3) . ?
C1 C11 1.486(3) . ?
C2 C3 1.419(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.421(4) . ?
C3 H3A 1.0000 . ?
C4 C5 1.421(4) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.413(4) . ?
C6 C7 1.428(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.413(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.415(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.427(4) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.428(3) . ?
C11 C30 1.461(3) . ?
C12 C13 1.483(3) . ?
C13 C14 1.506(3) . ?
C14 C19 1.393(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.426(3) . ?
C20 C24 1.438(3) . ?
C20 C30 1.493(3) . ?
C21 C22 1.424(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.421(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.417(4) . ?
C23 H23 1.0000 . ?
C24 H24 1.0000 . ?
C25 C26 1.415(4) . ?
C25 C29 1.417(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.425(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.416(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.418(4) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C30 C31 1.427(3) . ?
C31 C32 1.495(3) . ?
C32 C33 1.474(3) . ?
C33 C34 1.396(3) . ?
C33 C38 1.403(3) . ?
C34 C35 1.375(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(3) . ?
C37 C38 1.380(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C45A Cl1A 1.721(5) . ?
C45A Cl2A 1.729(4) . ?
C45A H45C 0.9900 . ?
C45A H45D 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
C41 Ru1 C39 95.06(10) . . ?
C41 Ru1 C40 96.02(10) . . ?
C39 Ru1 C40 88.65(10) . . ?
C41 Ru1 C12 94.03(9) . . ?
C39 Ru1 C12 102.69(9) . . ?
C40 Ru1 C12 164.12(9) . . ?
C41 Ru1 C31 112.00(9) . . ?
C39 Ru1 C31 152.10(9) . . ?
C40 Ru1 C31 94.91(9) . . ?
C12 Ru1 C31 69.87(8) . . ?
C41 Ru1 C30 145.33(9) . . ?
C39 Ru1 C30 115.36(9) . . ?
C40 Ru1 C30 100.68(9) . . ?
C12 Ru1 C30 64.53(8) . . ?
C31 Ru1 C30 36.80(8) . . ?
C41 Ru1 C11 130.80(9) . . ?
C39 Ru1 C11 93.50(9) . . ?
C40 Ru1 C11 132.58(9) . . ?
C12 Ru1 C11 36.95(8) . . ?
C31 Ru1 C11 64.00(8) . . ?
C30 Ru1 C11 37.25(8) . . ?
C41 Ru1 Ru2 71.53(7) . . ?
C39 Ru1 Ru2 144.84(7) . . ?
C40 Ru1 Ru2 124.23(7) . . ?
C12 Ru1 Ru2 48.43(6) . . ?
C31 Ru1 Ru2 47.98(6) . . ?
C30 Ru1 Ru2 73.95(6) . . ?
C11 Ru1 Ru2 73.93(6) . . ?
C42 Ru2 C43 94.67(11) . . ?
C42 Ru2 C44 92.18(10) . . ?
C43 Ru2 C44 91.50(11) . . ?
C42 Ru2 C31 100.80(10) . . ?
C43 Ru2 C31 94.51(10) . . ?
C44 Ru2 C31 165.18(9) . . ?
C42 Ru2 C12 99.80(10) . . ?
C43 Ru2 C12 163.49(10) . . ?
C44 Ru2 C12 95.82(10) . . ?
C31 Ru2 C12 75.08(9) . . ?
C42 Ru2 Ru1 142.84(8) . . ?
C43 Ru2 Ru1 111.46(7) . . ?
C44 Ru2 Ru1 112.24(7) . . ?
C31 Ru2 Ru1 52.94(6) . . ?
C12 Ru2 Ru1 52.04(6) . . ?
C3 Fe1 C2 40.92(11) . . ?
C3 Fe1 C4 40.94(12) . . ?
C2 Fe1 C4 68.73(12) . . ?
C3 Fe1 C10 157.32(12) . . ?
C2 Fe1 C10 161.70(12) . . ?
C4 Fe1 C10 124.31(14) . . ?
C3 Fe1 C9 118.21(12) . . ?
C2 Fe1 C9 155.63(11) . . ?
C4 Fe1 C9 103.37(13) . . ?
C10 Fe1 C9 40.81(12) . . ?
C3 Fe1 C8 100.84(11) . . ?
C2 Fe1 C8 120.52(11) . . ?
C4 Fe1 C8 115.34(12) . . ?
C10 Fe1 C8 68.11(11) . . ?
C9 Fe1 C8 40.37(12) . . ?
C3 Fe1 C6 155.30(12) . . ?
C2 Fe1 C6 124.70(12) . . ?
C4 Fe1 C6 163.65(13) . . ?
C10 Fe1 C6 40.35(13) . . ?
C9 Fe1 C6 68.15(13) . . ?
C8 Fe1 C6 67.91(12) . . ?
C3 Fe1 C7 116.80(11) . . ?
C2 Fe1 C7 107.07(11) . . ?
C4 Fe1 C7 150.86(11) . . ?
C10 Fe1 C7 68.22(12) . . ?
C9 Fe1 C7 68.06(13) . . ?
C8 Fe1 C7 40.23(13) . . ?
C6 Fe1 C7 40.67(11) . . ?
C3 Fe1 C5 68.56(11) . . ?
C2 Fe1 C5 68.61(10) . . ?
C4 Fe1 C5 40.44(10) . . ?
C10 Fe1 C5 111.81(12) . . ?
C9 Fe1 C5 121.08(12) . . ?
C8 Fe1 C5 152.67(12) . . ?
C6 Fe1 C5 130.97(11) . . ?
C7 Fe1 C5 167.01(11) . . ?
C3 Fe1 C1 68.54(10) . . ?
C2 Fe1 C1 40.95(9) . . ?
C4 Fe1 C1 68.01(10) . . ?
C10 Fe1 C1 127.44(10) . . ?
C9 Fe1 C1 159.10(11) . . ?
C8 Fe1 C1 160.45(11) . . ?
C6 Fe1 C1 114.78(10) . . ?
C7 Fe1 C1 128.67(11) . . ?
C5 Fe1 C1 40.27(10) . . ?
C22 Fe2 C27 101.28(11) . . ?
C22 Fe2 C21 40.94(10) . . ?
C27 Fe2 C21 120.96(11) . . ?
C22 Fe2 C23 40.82(12) . . ?
C27 Fe2 C23 115.82(11) . . ?
C21 Fe2 C23 68.47(11) . . ?
C22 Fe2 C28 118.69(11) . . ?
C27 Fe2 C28 40.46(11) . . ?
C21 Fe2 C28 156.21(10) . . ?
C23 Fe2 C28 103.83(11) . . ?
C22 Fe2 C29 157.27(11) . . ?
C27 Fe2 C29 67.84(10) . . ?
C21 Fe2 C29 161.71(11) . . ?
C23 Fe2 C29 124.34(11) . . ?
C28 Fe2 C29 40.34(10) . . ?
C22 Fe2 C26 117.81(12) . . ?
C27 Fe2 C26 40.63(12) . . ?
C21 Fe2 C26 107.65(11) . . ?
C23 Fe2 C26 151.95(11) . . ?
C28 Fe2 C26 68.02(11) . . ?
C29 Fe2 C26 67.63(11) . . ?
C22 Fe2 C24 68.33(11) . . ?
C27 Fe2 C24 153.00(11) . . ?
C21 Fe2 C24 68.19(10) . . ?
C23 Fe2 C24 40.29(10) . . ?
C28 Fe2 C24 121.26(11) . . ?
C29 Fe2 C24 111.92(10) . . ?
C26 Fe2 C24 166.21(11) . . ?
C22 Fe2 C25 155.76(12) . . ?
C27 Fe2 C25 67.79(11) . . ?
C21 Fe2 C25 124.97(11) . . ?
C23 Fe2 C25 163.35(11) . . ?
C28 Fe2 C25 67.75(11) . . ?
C29 Fe2 C25 40.16(10) . . ?
C26 Fe2 C25 40.07(11) . . ?
C24 Fe2 C25 130.71(10) . . ?
C22 Fe2 C20 68.28(9) . . ?
C27 Fe2 C20 160.14(10) . . ?
C21 Fe2 C20 40.34(9) . . ?
C23 Fe2 C20 67.97(9) . . ?
C28 Fe2 C20 159.36(11) . . ?
C29 Fe2 C20 127.74(10) . . ?
C26 Fe2 C20 128.05(10) . . ?
C24 Fe2 C20 40.47(9) . . ?
C25 Fe2 C20 114.66(9) . . ?
O2 N1 O3 123.8(2) . . ?
O2 N1 C17 118.4(2) . . ?
O3 N1 C17 117.8(2) . . ?
C36 N2 H2A 120.0 . . ?
C36 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C5 C1 C2 106.9(2) . . ?
C5 C1 C11 124.6(2) . . ?
C2 C1 C11 125.1(2) . . ?
C5 C1 Fe1 68.81(14) . . ?
C2 C1 Fe1 67.28(13) . . ?
C11 C1 Fe1 145.36(17) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe1 68.98(15) . . ?
C1 C2 Fe1 71.77(14) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.9 . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 Fe1 70.09(14) . . ?
C4 C3 Fe1 70.27(16) . . ?
C2 C3 H3A 125.9 . . ?
C4 C3 H3A 125.9 . . ?
Fe1 C3 H3A 125.9 . . ?
C5 C4 C3 108.4(2) . . ?
C5 C4 Fe1 70.82(15) . . ?
C3 C4 Fe1 68.79(16) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.3(2) . . ?
C4 C5 Fe1 68.74(16) . . ?
C1 C5 Fe1 70.93(14) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 108.1(3) . . ?
C10 C6 Fe1 69.48(17) . . ?
C7 C6 Fe1 69.89(16) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 Fe1 69.60(17) . . ?
C6 C7 Fe1 69.45(16) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 C9 108.8(3) . . ?
C7 C8 Fe1 70.17(15) . . ?
C9 C8 Fe1 69.80(16) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe1 C8 H8 125.6 . . ?
C8 C9 C10 107.5(3) . . ?
C8 C9 Fe1 69.83(16) . . ?
C10 C9 Fe1 69.32(15) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 108.1(3) . . ?
C6 C10 Fe1 70.17(15) . . ?
C9 C10 Fe1 69.86(16) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C30 112.2(2) . . ?
C12 C11 C1 120.1(2) . . ?
C30 C11 C1 127.4(2) . . ?
C12 C11 Ru1 68.24(12) . . ?
C30 C11 Ru1 71.09(12) . . ?
C1 C11 Ru1 132.74(16) . . ?
C11 C12 C13 125.6(2) . . ?
C11 C12 Ru2 119.14(16) . . ?
C13 C12 Ru2 113.99(16) . . ?
C11 C12 Ru1 74.81(13) . . ?
C13 C12 Ru1 127.39(16) . . ?
Ru2 C12 Ru1 79.52(8) . . ?
O1 C13 C12 122.2(2) . . ?
O1 C13 C14 120.0(2) . . ?
C12 C13 C14 117.45(19) . . ?
C19 C14 C15 119.3(2) . . ?
C19 C14 C13 122.2(2) . . ?
C15 C14 C13 118.5(2) . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 122.7(2) . . ?
C16 C17 N1 118.5(2) . . ?
C18 C17 N1 118.8(2) . . ?
C19 C18 C17 118.0(2) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C14 120.9(2) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C21 C20 C24 107.1(2) . . ?
C21 C20 C30 126.5(2) . . ?
C24 C20 C30 124.8(2) . . ?
C21 C20 Fe2 68.07(13) . . ?
C24 C20 Fe2 68.92(13) . . ?
C30 C20 Fe2 139.04(16) . . ?
C22 C21 C20 108.5(2) . . ?
C22 C21 Fe2 69.02(14) . . ?
C20 C21 Fe2 71.59(13) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
Fe2 C21 H21 125.8 . . ?
C23 C22 C21 107.9(2) . . ?
C23 C22 Fe2 70.23(15) . . ?
C21 C22 Fe2 70.05(14) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
Fe2 C22 H22 126.0 . . ?
C24 C23 C22 108.3(2) . . ?
C24 C23 Fe2 70.65(14) . . ?
C22 C23 Fe2 68.95(15) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Fe2 C23 H23 125.8 . . ?
C23 C24 C20 108.2(2) . . ?
C23 C24 Fe2 69.06(15) . . ?
C20 C24 Fe2 70.60(14) . . ?
C23 C24 H24 125.9 . . ?
C20 C24 H24 125.9 . . ?
Fe2 C24 H24 125.9 . . ?
C26 C25 C29 108.2(2) . . ?
C26 C25 Fe2 69.73(15) . . ?
C29 C25 Fe2 69.56(14) . . ?
C26 C25 H25 125.9 . . ?
C29 C25 H25 125.9 . . ?
Fe2 C25 H25 125.9 . . ?
C25 C26 C27 107.7(2) . . ?
C25 C26 Fe2 70.21(15) . . ?
C27 C26 Fe2 68.96(15) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 H26 126.2 . . ?
Fe2 C26 H26 126.2 . . ?
C28 C27 C26 108.2(2) . . ?
C28 C27 Fe2 70.17(14) . . ?
C26 C27 Fe2 70.41(15) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe2 C27 H27 125.9 . . ?
C27 C28 C29 107.7(2) . . ?
C27 C28 Fe2 69.37(14) . . ?
C29 C28 Fe2 70.04(14) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
Fe2 C28 H28 126.1 . . ?
C25 C29 C28 108.2(2) . . ?
C25 C29 Fe2 70.28(14) . . ?
C28 C29 Fe2 69.62(14) . . ?
C25 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
Fe2 C29 H29 125.9 . . ?
C31 C30 C11 112.34(19) . . ?
C31 C30 C20 126.2(2) . . ?
C11 C30 C20 121.38(19) . . ?
C31 C30 Ru1 69.74(12) . . ?
C11 C30 Ru1 71.66(12) . . ?
C20 C30 Ru1 129.64(16) . . ?
C30 C31 C32 125.3(2) . . ?
C30 C31 Ru2 119.67(16) . . ?
C32 C31 Ru2 114.67(15) . . ?
C30 C31 Ru1 73.46(12) . . ?
C32 C31 Ru1 124.49(15) . . ?
Ru2 C31 Ru1 79.08(7) . . ?
O4 C32 C33 121.2(2) . . ?
O4 C32 C31 120.5(2) . . ?
C33 C32 C31 117.95(19) . . ?
C34 C33 C38 117.9(2) . . ?
C34 C33 C32 122.1(2) . . ?
C38 C33 C32 120.0(2) . . ?
C35 C34 C33 121.8(2) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
N2 C36 C37 121.1(2) . . ?
N2 C36 C35 120.1(2) . . ?
C37 C36 C35 118.7(2) . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 121.1(2) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
O5 C39 Ru1 177.9(2) . . ?
O6 C40 Ru1 177.7(2) . . ?
O7 C41 Ru1 172.3(2) . . ?
O8 C42 Ru2 178.8(2) . . ?
O10 C43 Ru2 179.6(3) . . ?
O9 C44 Ru2 179.0(2) . . ?
Cl1A C45A Cl2A 115.0(2) . . ?
Cl1A C45A H45C 108.5 . . ?
Cl2A C45A H45C 108.5 . . ?
Cl1A C45A H45D 108.5 . . ?
Cl2A C45A H45D 108.5 . . ?
H45C C45A H45D 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1833754'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H15 Fe N O11 Ru3'
_chemical_formula_weight         912.48

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'
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.995(4)
_cell_length_b                   11.729(4)
_cell_length_c                   34.893(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5727(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    19443
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   0.6558
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.113
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63513
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5636
_reflns_number_gt                4752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0303P)²+23.9139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5636
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_restrained_S_all      0.888
_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
N1 N 0.6036(2) 0.9442(3) 0.02206(11) 0.0339(9) Uani 1 1 d . . . . .
H1A H 0.5812 1.0081 0.0318 0.041 Uiso 1 1 calc R U . . .
H1B H 0.5746 0.9120 0.0025 0.041 Uiso 1 1 calc R U . . .
Fe1 Fe 1.07493(4) 1.06456(4) 0.06994(2) 0.01588(12) Uani 1 1 d . . . . .
Ru1 Ru 0.88860(2) 0.73552(2) 0.17587(2) 0.01632(8) Uani 1 1 d . . . . .
Ru2 Ru 1.07874(2) 0.70633(2) 0.16210(2) 0.01505(7) Uani 1 1 d . . . . .
Ru3 Ru 1.02121(2) 0.90946(2) 0.19173(2) 0.01505(7) Uani 1 1 d . . . . .
C1 C 1.0922(2) 0.9229(3) 0.10432(10) 0.0153(7) Uani 1 1 d . . . . .
C2 C 1.1635(3) 1.0087(3) 0.11234(10) 0.0190(8) Uani 1 1 d . . . . .
H2 H 1.1737 1.0470 0.1376 0.023 Uiso 1 1 calc R U . . .
C3 C 1.2163(3) 1.0302(3) 0.07825(11) 0.0217(8) Uani 1 1 d . . . . .
H3 H 1.2698 1.0861 0.0755 0.026 Uiso 1 1 calc R U . . .
C4 C 1.1801(3) 0.9600(3) 0.04899(11) 0.0209(8) Uani 1 1 d . . . . .
H4 H 1.2033 0.9577 0.0219 0.025 Uiso 1 1 calc R U . . .
C5 C 1.1033(3) 0.8941(3) 0.06450(10) 0.0179(8) Uani 1 1 d . . . . .
H5 H 1.0636 0.8378 0.0500 0.021 Uiso 1 1 calc R U . . .
C6 C 0.9441(3) 1.1392(3) 0.07961(11) 0.0240(8) Uani 1 1 d . . . . .
H6 H 0.8955 1.1132 0.0987 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0182(3) 1.2193(3) 0.08649(11) 0.0242(8) Uani 1 1 d . . . . .
H7 H 1.0309 1.2595 0.1112 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0717(3) 1.2310(3) 0.05238(11) 0.0265(9) Uani 1 1 d . . . . .
H8 H 1.1284 1.2817 0.0487 0.032 Uiso 1 1 calc R U . . .
C9 C 1.0306(3) 1.1586(3) 0.02422(11) 0.0262(9) Uani 1 1 d . . . . .
H9 H 1.0531 1.1498 -0.0028 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9518(3) 1.1011(3) 0.04112(11) 0.0232(8) Uani 1 1 d . . . . .
H10 H 0.9090 1.0448 0.0281 0.028 Uiso 1 1 calc R U . . .
C11 C 1.0282(2) 0.8700(3) 0.13266(10) 0.0138(7) Uani 1 1 d . . . . .
C12 C 0.9637(2) 0.7820(3) 0.12535(10) 0.0151(7) Uani 1 1 d . . . . .
C13 C 0.9308(3) 0.7346(3) 0.08771(10) 0.0172(7) Uani 1 1 d . . . . .
C14 C 0.8472(3) 0.7926(3) 0.06993(10) 0.0162(7) Uani 1 1 d . . . . .
C15 C 0.8024(3) 0.7443(3) 0.03784(10) 0.0199(8) Uani 1 1 d . . . . .
H15 H 0.8273 0.6762 0.0270 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7228(3) 0.7943(3) 0.02188(11) 0.0229(8) Uani 1 1 d . . . . .
H16 H 0.6938 0.7607 0.0000 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6837(3) 0.8946(3) 0.03752(11) 0.0228(8) Uani 1 1 d . . . . .
C18 C 0.7303(3) 0.9448(3) 0.06863(10) 0.0228(8) Uani 1 1 d . . . . .
H18 H 0.7070 1.0144 0.0790 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8098(3) 0.8941(3) 0.08436(10) 0.0210(8) Uani 1 1 d . . . . .
H19 H 0.8401 0.9293 0.1057 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7580(3) 0.7444(3) 0.15783(11) 0.0213(8) Uani 1 1 d . . . . .
C21 C 0.8576(3) 0.6981(4) 0.22916(12) 0.0267(9) Uani 1 1 d . . . . .
C22 C 0.8957(3) 0.5768(3) 0.16341(12) 0.0248(9) Uani 1 1 d . . . . .
C23 C 1.0841(3) 0.5627(3) 0.13579(12) 0.0241(8) Uani 1 1 d . . . . .
C24 C 1.1098(3) 0.6491(3) 0.21189(12) 0.0234(8) Uani 1 1 d . . . . .
C25 C 1.2068(3) 0.7414(3) 0.14655(11) 0.0218(8) Uani 1 1 d . . . . .
C26 C 1.0036(3) 0.9021(3) 0.24751(12) 0.0248(9) Uani 1 1 d . . . . .
C27 C 1.1558(3) 0.9146(3) 0.20028(11) 0.0243(8) Uani 1 1 d . . . . .
C28 C 1.0087(3) 1.0719(3) 0.18386(10) 0.0197(8) Uani 1 1 d . . . . .
C29 C 0.8672(3) 0.9124(3) 0.18729(11) 0.0218(8) Uani 1 1 d . . . . .
O1 O 0.96643(19) 0.6486(2) 0.07377(8) 0.0251(6) Uani 1 1 d . . . . .
O2 O 0.6806(2) 0.7470(3) 0.14799(9) 0.0339(7) Uani 1 1 d . . . . .
O3 O 0.8403(2) 0.6772(3) 0.26002(9) 0.0418(8) Uani 1 1 d . . . . .
O4 O 0.8894(2) 0.4831(2) 0.15562(10) 0.0366(7) Uani 1 1 d . . . . .
O5 O 1.0892(2) 0.4760(2) 0.12206(10) 0.0366(8) Uani 1 1 d . . . . .
O6 O 1.1254(2) 0.6198(3) 0.24210(8) 0.0358(7) Uani 1 1 d . . . . .
O7 O 1.2816(2) 0.7654(2) 0.13788(10) 0.0357(7) Uani 1 1 d . . . . .
O8 O 0.9908(3) 0.8961(3) 0.27922(8) 0.0443(9) Uani 1 1 d . . . . .
O9 O 1.2340(2) 0.9270(3) 0.20841(9) 0.0382(8) Uani 1 1 d . . . . .
O10 O 1.0019(2) 1.1669(2) 0.17942(8) 0.0308(7) Uani 1 1 d . . . . .
O11 O 0.8062(2) 0.9778(3) 0.19075(9) 0.0345(7) Uani 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
N1 C17 1.374(5) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
Fe1 C9 2.036(4) . ?
Fe1 C2 2.038(4) . ?
Fe1 C3 2.039(4) . ?
Fe1 C10 2.040(4) . ?
Fe1 C8 2.047(4) . ?
Fe1 C5 2.048(4) . ?
Fe1 C4 2.050(4) . ?
Fe1 C6 2.057(4) . ?
Fe1 C1 2.063(3) . ?
Fe1 C7 2.064(4) . ?
Ru1 C22 1.914(4) . ?
Ru1 C20 1.936(4) . ?
Ru1 C21 1.959(4) . ?
Ru1 C12 2.123(3) . ?
Ru1 C29 2.134(4) . ?
Ru1 Ru2 2.7256(8) . ?
Ru1 Ru3 2.8130(7) . ?
Ru2 C24 1.913(4) . ?
Ru2 C25 1.917(4) . ?
Ru2 C23 1.920(4) . ?
Ru2 C12 2.242(3) . ?
Ru2 C11 2.289(3) . ?
Ru2 Ru3 2.7189(8) . ?
Ru3 C27 1.908(4) . ?
Ru3 C28 1.933(4) . ?
Ru3 C26 1.964(4) . ?
Ru3 C11 2.114(3) . ?
Ru3 C29 2.161(4) . ?
C1 C5 1.438(5) . ?
C1 C2 1.444(5) . ?
C1 C11 1.472(5) . ?
C2 C3 1.423(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.406(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.431(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.419(5) . ?
C6 C7 1.420(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.412(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.421(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.421(6) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.395(5) . ?
C12 C13 1.499(5) . ?
C13 O1 1.225(4) . ?
C13 C14 1.489(5) . ?
C14 C19 1.395(5) . ?
C14 C15 1.402(5) . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(5) . ?
C18 C19 1.375(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O2 1.136(5) . ?
C21 O3 1.130(5) . ?
C22 O4 1.136(5) . ?
C23 O5 1.127(5) . ?
C24 O6 1.130(5) . ?
C25 O7 1.126(5) . ?
C26 O8 1.123(5) . ?
C27 O9 1.139(5) . ?
C28 O10 1.129(5) . ?
C29 O11 1.154(5) . ?

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
C17 N1 H1A 120.0 . . ?
C17 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C9 Fe1 C2 158.15(16) . . ?
C9 Fe1 C3 120.92(16) . . ?
C2 Fe1 C3 40.86(14) . . ?
C9 Fe1 C10 40.79(16) . . ?
C2 Fe1 C10 159.83(16) . . ?
C3 Fe1 C10 158.52(15) . . ?
C9 Fe1 C8 40.72(16) . . ?
C2 Fe1 C8 122.52(16) . . ?
C3 Fe1 C8 104.63(16) . . ?
C10 Fe1 C8 68.49(16) . . ?
C9 Fe1 C5 121.02(16) . . ?
C2 Fe1 C5 68.62(14) . . ?
C3 Fe1 C5 68.43(15) . . ?
C10 Fe1 C5 108.85(15) . . ?
C8 Fe1 C5 155.26(16) . . ?
C9 Fe1 C4 105.25(16) . . ?
C2 Fe1 C4 68.30(15) . . ?
C3 Fe1 C4 40.22(15) . . ?
C10 Fe1 C4 123.77(16) . . ?
C8 Fe1 C4 118.66(16) . . ?
C5 Fe1 C4 40.88(14) . . ?
C9 Fe1 C6 68.09(16) . . ?
C2 Fe1 C6 123.97(15) . . ?
C3 Fe1 C6 157.50(16) . . ?
C10 Fe1 C6 40.54(15) . . ?
C8 Fe1 C6 67.87(17) . . ?
C5 Fe1 C6 127.11(16) . . ?
C4 Fe1 C6 162.14(16) . . ?
C9 Fe1 C1 158.02(15) . . ?
C2 Fe1 C1 41.22(14) . . ?
C3 Fe1 C1 69.19(14) . . ?
C10 Fe1 C1 123.68(15) . . ?
C8 Fe1 C1 160.85(15) . . ?
C5 Fe1 C1 40.96(14) . . ?
C4 Fe1 C1 69.01(14) . . ?
C6 Fe1 C1 110.59(15) . . ?
C9 Fe1 C7 68.02(16) . . ?
C2 Fe1 C7 108.27(15) . . ?
C3 Fe1 C7 120.46(16) . . ?
C10 Fe1 C7 68.19(16) . . ?
C8 Fe1 C7 40.19(16) . . ?
C5 Fe1 C7 163.65(15) . . ?
C4 Fe1 C7 154.40(16) . . ?
C6 Fe1 C7 40.32(16) . . ?
C1 Fe1 C7 126.20(15) . . ?
C22 Ru1 C20 91.60(16) . . ?
C22 Ru1 C21 90.52(17) . . ?
C20 Ru1 C21 96.40(16) . . ?
C22 Ru1 C12 92.04(15) . . ?
C20 Ru1 C12 100.57(15) . . ?
C21 Ru1 C12 162.75(15) . . ?
C22 Ru1 C29 174.45(15) . . ?
C20 Ru1 C29 82.87(15) . . ?
C21 Ru1 C29 90.55(16) . . ?
C12 Ru1 C29 88.54(14) . . ?
C22 Ru1 Ru2 77.70(11) . . ?
C20 Ru1 Ru2 150.61(11) . . ?
C21 Ru1 Ru2 110.81(12) . . ?
C12 Ru1 Ru2 53.34(9) . . ?
C29 Ru1 Ru2 106.98(11) . . ?
C22 Ru1 Ru3 135.68(12) . . ?
C20 Ru1 Ru3 130.38(11) . . ?
C21 Ru1 Ru3 97.00(12) . . ?
C12 Ru1 Ru3 69.55(9) . . ?
C29 Ru1 Ru3 49.50(11) . . ?
Ru2 Ru1 Ru3 58.775(18) . . ?
C24 Ru2 C25 96.88(16) . . ?
C24 Ru2 C23 96.76(17) . . ?
C25 Ru2 C23 90.94(16) . . ?
C24 Ru2 C12 145.28(14) . . ?
C25 Ru2 C12 115.13(15) . . ?
C23 Ru2 C12 95.85(15) . . ?
C24 Ru2 C11 140.55(15) . . ?
C25 Ru2 C11 88.98(14) . . ?
C23 Ru2 C11 122.22(15) . . ?
C12 Ru2 C11 35.83(12) . . ?
C24 Ru2 Ru3 91.69(12) . . ?
C25 Ru2 Ru3 101.33(11) . . ?
C23 Ru2 Ru3 164.18(12) . . ?
C12 Ru2 Ru3 69.99(9) . . ?
C11 Ru2 Ru3 49.03(9) . . ?
C24 Ru2 Ru1 96.09(11) . . ?
C25 Ru2 Ru1 159.33(11) . . ?
C23 Ru2 Ru1 103.45(11) . . ?
C12 Ru2 Ru1 49.44(9) . . ?
C11 Ru2 Ru1 70.85(9) . . ?
Ru3 Ru2 Ru1 62.217(11) . . ?
C27 Ru3 C28 94.64(16) . . ?
C27 Ru3 C26 88.29(17) . . ?
C28 Ru3 C26 99.93(16) . . ?
C27 Ru3 C11 96.54(15) . . ?
C28 Ru3 C11 94.67(14) . . ?
C26 Ru3 C11 164.20(15) . . ?
C27 Ru3 C29 174.40(15) . . ?
C28 Ru3 C29 83.31(15) . . ?
C26 Ru3 C29 86.94(15) . . ?
C11 Ru3 C29 88.83(13) . . ?
C27 Ru3 Ru2 78.16(12) . . ?
C28 Ru3 Ru2 146.78(11) . . ?
C26 Ru3 Ru2 112.07(11) . . ?
C11 Ru3 Ru2 54.83(9) . . ?
C29 Ru3 Ru2 106.38(10) . . ?
C27 Ru3 Ru1 134.83(12) . . ?
C28 Ru3 Ru1 128.83(11) . . ?
C26 Ru3 Ru1 94.61(11) . . ?
C11 Ru3 Ru1 71.33(9) . . ?
C29 Ru3 Ru1 48.66(10) . . ?
Ru2 Ru3 Ru1 59.01(2) . . ?
C5 C1 C2 106.1(3) . . ?
C5 C1 C11 128.0(3) . . ?
C2 C1 C11 125.7(3) . . ?
C5 C1 Fe1 68.9(2) . . ?
C2 C1 Fe1 68.4(2) . . ?
C11 C1 Fe1 131.2(2) . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 Fe1 69.6(2) . . ?
C1 C2 Fe1 70.34(19) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 125.7 . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 Fe1 70.3(2) . . ?
C2 C3 Fe1 69.5(2) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe1 69.5(2) . . ?
C5 C4 Fe1 69.5(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 108.6(3) . . ?
C4 C5 Fe1 69.7(2) . . ?
C1 C5 Fe1 70.1(2) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C10 C6 C7 108.3(4) . . ?
C10 C6 Fe1 69.1(2) . . ?
C7 C6 Fe1 70.1(2) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 69.3(2) . . ?
C6 C7 Fe1 69.6(2) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 C9 108.1(4) . . ?
C7 C8 Fe1 70.5(2) . . ?
C9 C8 Fe1 69.2(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 108.1(4) . . ?
C8 C9 Fe1 70.0(2) . . ?
C10 C9 Fe1 69.8(2) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C6 C10 C9 107.6(4) . . ?
C6 C10 Fe1 70.4(2) . . ?
C9 C10 Fe1 69.5(2) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C12 C11 C1 125.7(3) . . ?
C12 C11 Ru3 108.1(2) . . ?
C1 C11 Ru3 126.2(2) . . ?
C12 C11 Ru2 70.2(2) . . ?
C1 C11 Ru2 117.8(2) . . ?
Ru3 C11 Ru2 76.14(11) . . ?
C11 C12 C13 129.3(3) . . ?
C11 C12 Ru1 111.0(2) . . ?
C13 C12 Ru1 118.7(2) . . ?
C11 C12 Ru2 73.9(2) . . ?
C13 C12 Ru2 125.1(2) . . ?
Ru1 C12 Ru2 77.22(11) . . ?
O1 C13 C14 122.0(3) . . ?
O1 C13 C12 121.9(3) . . ?
C14 C13 C12 115.9(3) . . ?
C19 C14 C15 117.7(3) . . ?
C19 C14 C13 122.3(3) . . ?
C15 C14 C13 119.9(3) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N1 C17 C18 120.5(4) . . ?
N1 C17 C16 121.2(4) . . ?
C18 C17 C16 118.2(4) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 121.9(3) . . ?
C18 C19 H19 119.0 . . ?
C14 C19 H19 119.0 . . ?
O2 C20 Ru1 177.9(4) . . ?
O3 C21 Ru1 179.4(4) . . ?
O4 C22 Ru1 172.5(4) . . ?
O5 C23 Ru2 176.4(4) . . ?
O6 C24 Ru2 176.3(4) . . ?
O7 C25 Ru2 177.8(3) . . ?
O8 C26 Ru3 177.7(4) . . ?
O9 C27 Ru3 172.2(4) . . ?
O10 C28 Ru3 179.5(4) . . ?
O11 C29 Ru1 140.3(3) . . ?
O11 C29 Ru3 137.8(3) . . ?
Ru1 C29 Ru3 81.84(14) . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.515
_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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1836273'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30 Fe2 N2 O8 Ru2'
_chemical_formula_weight         1028.54

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'
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   29.747(9)
_cell_length_b                   19.893(6)
_cell_length_c                   15.727(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.924(12)
_cell_angle_gamma                90
_cell_volume                     8440(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    17747
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             4096
_exptl_transmission_factor_min   0.6104
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.430
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48133
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8281
_reflns_number_gt                6620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0499P)²+100.7505P] 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_number_reflns         8281
_refine_ls_number_parameters     523
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.087
_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 0.25043(2) 0.08814(2) 0.55673(3) 0.02542(12) Uani 1 1 d . . . . .
Ru2 Ru 0.25138(2) -0.03637(2) 0.62840(3) 0.03072(13) Uani 1 1 d . . . . .
Fe1 Fe 0.12400(3) 0.19932(4) 0.63691(7) 0.0383(2) Uani 1 1 d . . . . .
Fe2 Fe 0.37398(3) 0.20086(5) 0.84133(8) 0.0597(4) Uani 1 1 d . . . . .
O1 O 0.12768(18) 0.0316(2) 0.4813(3) 0.0492(12) Uani 1 1 d . . . . .
O2 O 0.37445(17) 0.0373(2) 0.6812(3) 0.0424(11) Uani 1 1 d . . . . .
O3 O 0.16822(18) 0.1723(2) 0.4108(3) 0.0495(12) Uani 1 1 d . . . . .
O4 O 0.33337(18) 0.1690(2) 0.5376(4) 0.0508(12) Uani 1 1 d . . . . .
O5 O 0.24854(14) -0.01468(19) 0.4130(3) 0.0301(8) Uani 1 1 d . . . . .
O6 O 0.1710(3) -0.1252(3) 0.4810(4) 0.0768(19) Uani 1 1 d . . . . .
O7 O 0.25215(16) -0.10488(19) 0.8002(3) 0.0346(9) Uani 1 1 d . . . . .
O8 O 0.3346(2) -0.1233(3) 0.6154(4) 0.0667(16) Uani 1 1 d . . . . .
C1 C 0.19557(18) 0.1595(3) 0.6872(4) 0.0270(11) Uani 1 1 d . . . . .
C2 C 0.1769(2) 0.1599(3) 0.7578(4) 0.0404(15) Uani 1 1 d . . . . .
H2 H 0.1726 0.1196 0.7916 0.048 Uiso 1 1 d R U . . .
C3 C 0.1658(3) 0.2267(3) 0.7717(5) 0.0474(17) Uani 1 1 d . . . . .
H3 H 0.1531 0.2419 0.8181 0.057 Uiso 1 1 d R U . . .
C4 C 0.1764(2) 0.2685(3) 0.7093(5) 0.0414(16) Uani 1 1 d . . . . .
H4 H 0.1723 0.3185 0.7040 0.050 Uiso 1 1 d R U . . .
C5 C 0.19395(19) 0.2273(3) 0.6565(4) 0.0321(13) Uani 1 1 d . . . . .
H5 H 0.2039 0.2431 0.6066 0.038 Uiso 1 1 d R U . . .
C6 C 0.0740(3) 0.1572(5) 0.5136(7) 0.073(3) Uani 1 1 d . . . . .
H6 H 0.0819 0.1226 0.4758 0.088 Uiso 1 1 d R U . . .
C7 C 0.0588(2) 0.1463(4) 0.5837(8) 0.068(3) Uani 1 1 d . . . . .
H7 H 0.0531 0.1014 0.6062 0.081 Uiso 1 1 d R U . . .
C8 C 0.0524(3) 0.2082(4) 0.6197(8) 0.074(3) Uani 1 1 d . . . . .
H8 H 0.0420 0.2158 0.6716 0.089 Uiso 1 1 d R U . . .
C9 C 0.0634(3) 0.2584(4) 0.5711(9) 0.087(4) Uani 1 1 d . . . . .
H9 H 0.0614 0.3078 0.5808 0.104 Uiso 1 1 d R U . . .
C10 C 0.0767(3) 0.2277(6) 0.5046(8) 0.089(4) Uani 1 1 d . . . . .
H10 H 0.0864 0.2519 0.4591 0.107 Uiso 1 1 d R U . . .
C11 C 0.2225(2) 0.1020(2) 0.6708(4) 0.0260(11) Uani 1 1 d . . . . .
C12 C 0.2029(2) 0.0421(2) 0.6183(4) 0.0263(11) Uani 1 1 d . . . . .
C13 C 0.1492(2) 0.0262(3) 0.5676(4) 0.0291(12) Uani 1 1 d . . . . .
C14 C 0.1239(2) -0.0046(3) 0.6208(4) 0.0295(12) Uani 1 1 d . . . . .
C15 C 0.1470(2) -0.0069(3) 0.7187(4) 0.0321(12) Uani 1 1 d . . . . .
H15 H 0.1795 0.0107 0.7507 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1239(2) -0.0337(4) 0.7693(5) 0.0500(18) Uani 1 1 d . . . . .
H16 H 0.1402 -0.0336 0.8358 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0767(2) -0.0613(6) 0.7241(6) 0.075(3) Uani 1 1 d . . . . .
C18 C 0.0531(2) -0.0584(5) 0.6252(5) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.0205 -0.0757 0.5932 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0762(2) -0.0314(3) 0.5753(4) 0.0375(14) Uani 1 1 d . . . . .
H19 H 0.0599 -0.0307 0.5087 0.045 Uiso 1 1 calc R U . . .
C20 C 0.30304(19) 0.1616(3) 0.7728(4) 0.0296(12) Uani 1 1 d . . . . .
C21 C 0.3062(2) 0.2281(3) 0.7415(5) 0.0401(15) Uani 1 1 d . . . . .
H21 H 0.2987 0.2418 0.6757 0.048 Uiso 1 1 d R U . . .
C22 C 0.3215(2) 0.2718(3) 0.8196(5) 0.0488(19) Uani 1 1 d . . . . .
H22 H 0.3262 0.3216 0.8188 0.059 Uiso 1 1 d R U . . .
C23 C 0.3277(3) 0.2331(4) 0.8990(5) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.3384 0.2506 0.9642 0.076 Uiso 1 1 d R U . . .
C24 C 0.3167(3) 0.1657(4) 0.8707(5) 0.0520(19) Uani 1 1 d . . . . .
H24 H 0.3186 0.1270 0.9128 0.062 Uiso 1 1 d R U . . .
C25 C 0.4305(3) 0.1511(5) 0.8266(10) 0.095(3) Uani 1 1 d D U . . .
H25 H 0.4218 0.1109 0.7845 0.114 Uiso 1 1 d R U . . .
C26 C 0.4271(3) 0.2205(5) 0.8008(8) 0.107(3) Uani 1 1 d D U . . .
H26 H 0.4256 0.2347 0.7386 0.129 Uiso 1 1 d R U . . .
C27 C 0.4378(3) 0.2558(5) 0.8867(8) 0.089(3) Uani 1 1 d D U . . .
H27 H 0.4431 0.3051 0.8995 0.107 Uiso 1 1 d R U . . .
C28 C 0.4426(3) 0.2033(5) 0.9506(9) 0.106(4) Uani 1 1 d . U . . .
H28 H 0.4447 0.2145 1.0142 0.127 Uiso 1 1 d R U . . .
C29 C 0.4342(4) 0.1417(6) 0.9153(11) 0.118(4) Uani 1 1 d . U . . .
H29 H 0.4350 0.0995 0.9504 0.141 Uiso 1 1 d R U . . .
C30 C 0.2765(2) 0.1027(3) 0.7136(4) 0.0249(11) Uani 1 1 d . . . . .
C31 C 0.2980(2) 0.0434(3) 0.6949(4) 0.0272(11) Uani 1 1 d . . . . .
C32 C 0.3523(2) 0.0299(3) 0.7317(4) 0.0294(12) Uani 1 1 d . . . . .
C33 C 0.37659(19) -0.0003(3) 0.8247(4) 0.0268(11) Uani 1 1 d . . . . .
C34 C 0.42431(19) -0.0281(3) 0.8557(4) 0.0276(11) Uani 1 1 d . . . . .
H34 H 0.4403 -0.0288 0.8147 0.033 Uiso 1 1 calc R U . . .
C35 C 0.44795(19) -0.0542(3) 0.9435(4) 0.0332(13) Uani 1 1 d . . . . .
H35 H 0.4800 -0.0733 0.9626 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4257(2) -0.0534(3) 1.0061(4) 0.0321(13) Uani 1 1 d . . . . .
C37 C 0.3778(2) -0.0259(3) 0.9760(4) 0.0291(12) Uani 1 1 d . . . . .
H37 H 0.3621 -0.0244 1.0175 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3541(2) -0.0014(3) 0.8874(4) 0.0284(12) Uani 1 1 d . . . . .
H38 H 0.3214 0.0155 0.8672 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1992(2) 0.1416(3) 0.4649(4) 0.0362(13) Uani 1 1 d . . . . .
C40 C 0.3026(2) 0.1392(3) 0.5441(4) 0.0356(14) Uani 1 1 d . . . . .
C41 C 0.24966(18) 0.0195(3) 0.4729(4) 0.0247(11) Uani 1 1 d . . . . .
C42 C 0.2005(3) -0.0935(3) 0.5369(5) 0.0480(18) Uani 1 1 d . . . . .
C43 C 0.2517(2) -0.0799(3) 0.7347(4) 0.0296(12) Uani 1 1 d . . . . .
C44 C 0.3047(3) -0.0919(3) 0.6224(5) 0.0465(17) Uani 1 1 d . . . . .
N1 N 0.0542(3) -0.0872(6) 0.7773(6) 0.125(4) Uani 1 1 d . U . . .
H1A H 0.0696 -0.0862 0.8389 0.150 Uiso 1 1 calc R U . . .
H1B H 0.0243 -0.1048 0.7498 0.150 Uiso 1 1 calc R U . . .
N2 N 0.4490(2) -0.0782(3) 1.0947(4) 0.0534(16) Uani 1 1 d . . . . .
H2B H 0.4789 -0.0954 1.1141 0.064 Uiso 1 1 calc R U . . .
H2C H 0.4341 -0.0771 1.1326 0.064 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 C41 1.892(6) . ?
Ru1 C39 1.920(6) . ?
Ru1 C40 1.934(7) . ?
Ru1 C31 2.219(5) . ?
Ru1 C12 2.220(5) . ?
Ru1 C30 2.271(5) . ?
Ru1 C11 2.289(6) . ?
Ru1 Ru2 2.7165(9) . ?
Ru2 C43 1.879(6) . ?
Ru2 C42 1.953(7) . ?
Ru2 C44 1.966(7) . ?
Ru2 C31 2.076(6) . ?
Ru2 C12 2.086(5) . ?
Fe1 C3 2.028(7) . ?
Fe1 C4 2.031(6) . ?
Fe1 C9 2.031(7) . ?
Fe1 C8 2.037(8) . ?
Fe1 C10 2.039(9) . ?
Fe1 C2 2.045(6) . ?
Fe1 C5 2.048(5) . ?
Fe1 C7 2.051(7) . ?
Fe1 C6 2.060(8) . ?
Fe1 C1 2.090(5) . ?
Fe2 C26 1.977(11) . ?
Fe2 C22 2.024(6) . ?
Fe2 C21 2.038(6) . ?
Fe2 C28 2.040(8) . ?
Fe2 C27 2.042(9) . ?
Fe2 C23 2.046(9) . ?
Fe2 C25 2.046(9) . ?
Fe2 C29 2.047(10) . ?
Fe2 C24 2.066(9) . ?
Fe2 C20 2.075(6) . ?
O1 C13 1.237(7) . ?
O2 C32 1.236(7) . ?
O3 C39 1.133(7) . ?
O4 C40 1.130(7) . ?
O5 C41 1.150(6) . ?
O6 C42 1.138(9) . ?
O7 C43 1.139(7) . ?
O8 C44 1.132(8) . ?
C1 C5 1.426(7) . ?
C1 C2 1.437(9) . ?
C1 C11 1.480(7) . ?
C2 C3 1.407(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.418(10) . ?
C3 H3 1.0000 . ?
C4 C5 1.416(9) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.376(14) . ?
C6 C10 1.415(14) . ?
C6 H6 1.0000 . ?
C7 C8 1.401(11) . ?
C7 H7 1.0000 . ?
C8 C9 1.377(14) . ?
C8 H8 1.0000 . ?
C9 C10 1.405(16) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.427(7) . ?
C11 C30 1.456(7) . ?
C12 C13 1.490(8) . ?
C13 C14 1.473(8) . ?
C14 C15 1.398(8) . ?
C14 C19 1.398(8) . ?
C15 C16 1.358(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(11) . ?
C16 H16 0.9500 . ?
C17 N1 1.372(10) . ?
C17 C18 1.412(11) . ?
C18 C19 1.355(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C24 1.418(9) . ?
C20 C21 1.429(8) . ?
C20 C30 1.498(7) . ?
C21 C22 1.414(9) . ?
C21 H21 1.0000 . ?
C22 C23 1.412(11) . ?
C22 H22 1.0000 . ?
C23 C24 1.408(10) . ?
C23 H23 1.0000 . ?
C24 H24 1.0000 . ?
C25 C29 1.364(18) . ?
C25 C26 1.431(9) . ?
C25 H25 1.0000 . ?
C26 C27 1.434(9) . ?
C26 H26 1.0000 . ?
C27 C28 1.414(16) . ?
C27 H27 1.0000 . ?
C28 C29 1.325(14) . ?
C28 H28 0.9999 . ?
C29 H29 1.0000 . ?
C30 C31 1.431(7) . ?
C31 C32 1.494(8) . ?
C32 C33 1.460(7) . ?
C33 C38 1.404(8) . ?
C33 C34 1.406(7) . ?
C34 C35 1.361(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(9) . ?
C35 H35 0.9500 . ?
C36 N2 1.361(8) . ?
C36 C37 1.408(8) . ?
C37 C38 1.359(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2B 0.8800 . ?
N2 H2C 0.8800 . ?

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
C41 Ru1 C39 95.9(2) . . ?
C41 Ru1 C40 94.7(2) . . ?
C39 Ru1 C40 92.8(3) . . ?
C41 Ru1 C31 102.0(2) . . ?
C39 Ru1 C31 159.3(2) . . ?
C40 Ru1 C31 96.0(2) . . ?
C41 Ru1 C12 100.6(2) . . ?
C39 Ru1 C12 96.1(2) . . ?
C40 Ru1 C12 161.4(2) . . ?
C31 Ru1 C12 70.6(2) . . ?
C41 Ru1 C30 138.39(19) . . ?
C39 Ru1 C30 123.1(2) . . ?
C40 Ru1 C30 97.1(2) . . ?
C31 Ru1 C30 37.14(18) . . ?
C12 Ru1 C30 64.4(2) . . ?
C41 Ru1 C11 137.0(2) . . ?
C39 Ru1 C11 95.0(2) . . ?
C40 Ru1 C11 126.1(2) . . ?
C31 Ru1 C11 64.69(19) . . ?
C12 Ru1 C11 36.85(19) . . ?
C30 Ru1 C11 37.23(19) . . ?
C41 Ru1 Ru2 68.04(15) . . ?
C39 Ru1 Ru2 133.12(19) . . ?
C40 Ru1 Ru2 130.79(17) . . ?
C31 Ru1 Ru2 48.46(14) . . ?
C12 Ru1 Ru2 48.72(13) . . ?
C30 Ru1 Ru2 74.15(13) . . ?
C11 Ru1 Ru2 74.23(13) . . ?
C43 Ru2 C42 95.7(2) . . ?
C43 Ru2 C44 94.6(2) . . ?
C42 Ru2 C44 91.6(3) . . ?
C43 Ru2 C31 98.7(2) . . ?
C42 Ru2 C31 164.0(2) . . ?
C44 Ru2 C31 94.2(3) . . ?
C43 Ru2 C12 99.1(2) . . ?
C42 Ru2 C12 94.8(3) . . ?
C44 Ru2 C12 164.2(2) . . ?
C31 Ru2 C12 76.1(2) . . ?
C43 Ru2 Ru1 141.70(16) . . ?
C42 Ru2 Ru1 110.82(18) . . ?
C44 Ru2 Ru1 111.11(19) . . ?
C31 Ru2 Ru1 53.15(14) . . ?
C12 Ru2 Ru1 53.11(15) . . ?
C3 Fe1 C4 40.9(3) . . ?
C3 Fe1 C9 113.5(4) . . ?
C4 Fe1 C9 101.5(3) . . ?
C3 Fe1 C8 105.2(4) . . ?
C4 Fe1 C8 121.8(3) . . ?
C9 Fe1 C8 39.6(4) . . ?
C3 Fe1 C10 147.9(4) . . ?
C4 Fe1 C10 114.9(4) . . ?
C9 Fe1 C10 40.4(4) . . ?
C8 Fe1 C10 66.9(5) . . ?
C3 Fe1 C2 40.4(2) . . ?
C4 Fe1 C2 68.3(3) . . ?
C9 Fe1 C2 149.8(4) . . ?
C8 Fe1 C2 120.5(4) . . ?
C10 Fe1 C2 169.7(4) . . ?
C3 Fe1 C5 68.4(3) . . ?
C4 Fe1 C5 40.6(2) . . ?
C9 Fe1 C5 123.2(3) . . ?
C8 Fe1 C5 159.3(3) . . ?
C10 Fe1 C5 107.4(3) . . ?
C2 Fe1 C5 68.2(3) . . ?
C3 Fe1 C7 128.5(4) . . ?
C4 Fe1 C7 161.3(3) . . ?
C9 Fe1 C7 66.8(3) . . ?
C8 Fe1 C7 40.1(3) . . ?
C10 Fe1 C7 66.4(4) . . ?
C2 Fe1 C7 114.0(3) . . ?
C5 Fe1 C7 158.0(3) . . ?
C3 Fe1 C6 167.1(4) . . ?
C4 Fe1 C6 151.9(4) . . ?
C9 Fe1 C6 67.8(4) . . ?
C8 Fe1 C6 67.1(4) . . ?
C10 Fe1 C6 40.4(4) . . ?
C2 Fe1 C6 133.4(3) . . ?
C5 Fe1 C6 122.4(4) . . ?
C7 Fe1 C6 39.1(4) . . ?
C3 Fe1 C1 68.2(2) . . ?
C4 Fe1 C1 68.1(2) . . ?
C9 Fe1 C1 162.9(4) . . ?
C8 Fe1 C1 157.5(3) . . ?
C10 Fe1 C1 130.2(4) . . ?
C2 Fe1 C1 40.6(2) . . ?
C5 Fe1 C1 40.3(2) . . ?
C7 Fe1 C1 126.6(3) . . ?
C6 Fe1 C1 114.7(3) . . ?
C26 Fe2 C22 118.2(4) . . ?
C26 Fe2 C21 111.4(4) . . ?
C22 Fe2 C21 40.7(3) . . ?
C26 Fe2 C28 67.4(5) . . ?
C22 Fe2 C28 123.5(4) . . ?
C21 Fe2 C28 162.9(3) . . ?
C26 Fe2 C27 41.8(3) . . ?
C22 Fe2 C27 102.9(3) . . ?
C21 Fe2 C27 126.8(4) . . ?
C28 Fe2 C27 40.5(4) . . ?
C26 Fe2 C23 149.3(4) . . ?
C22 Fe2 C23 40.6(3) . . ?
C21 Fe2 C23 68.0(3) . . ?
C28 Fe2 C23 103.9(5) . . ?
C27 Fe2 C23 112.2(4) . . ?
C26 Fe2 C25 41.6(3) . . ?
C22 Fe2 C25 158.5(4) . . ?
C21 Fe2 C25 129.4(4) . . ?
C28 Fe2 C25 61.9(5) . . ?
C27 Fe2 C25 67.1(4) . . ?
C23 Fe2 C25 160.2(5) . . ?
C26 Fe2 C29 70.7(6) . . ?
C22 Fe2 C29 157.7(5) . . ?
C21 Fe2 C29 159.2(4) . . ?
C28 Fe2 C29 37.8(4) . . ?
C27 Fe2 C29 69.3(5) . . ?
C23 Fe2 C29 121.4(6) . . ?
C25 Fe2 C29 38.9(5) . . ?
C26 Fe2 C24 170.4(4) . . ?
C22 Fe2 C24 67.9(3) . . ?
C21 Fe2 C24 67.8(3) . . ?
C28 Fe2 C24 116.5(5) . . ?
C27 Fe2 C24 146.8(4) . . ?
C23 Fe2 C24 40.1(3) . . ?
C25 Fe2 C24 131.0(4) . . ?
C29 Fe2 C24 106.6(5) . . ?
C26 Fe2 C20 133.1(4) . . ?
C22 Fe2 C20 68.4(2) . . ?
C21 Fe2 C20 40.6(2) . . ?
C28 Fe2 C20 152.0(4) . . ?
C27 Fe2 C20 167.3(4) . . ?
C23 Fe2 C20 67.7(3) . . ?
C25 Fe2 C20 117.6(3) . . ?
C29 Fe2 C20 122.3(4) . . ?
C24 Fe2 C20 40.0(2) . . ?
C5 C1 C2 106.6(5) . . ?
C5 C1 C11 128.0(5) . . ?
C2 C1 C11 123.7(5) . . ?
C5 C1 Fe1 68.2(3) . . ?
C2 C1 Fe1 68.0(3) . . ?
C11 C1 Fe1 140.1(4) . . ?
C3 C2 C1 108.5(6) . . ?
C3 C2 Fe1 69.2(4) . . ?
C1 C2 Fe1 71.4(3) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 125.6 . . ?
C2 C3 C4 108.2(6) . . ?
C2 C3 Fe1 70.4(4) . . ?
C4 C3 Fe1 69.7(4) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 126.1 . . ?
C5 C4 C3 108.0(5) . . ?
C5 C4 Fe1 70.3(3) . . ?
C3 C4 Fe1 69.4(4) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.6(5) . . ?
C4 C5 Fe1 69.1(3) . . ?
C1 C5 Fe1 71.5(3) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 106.7(9) . . ?
C7 C6 Fe1 70.1(5) . . ?
C10 C6 Fe1 69.0(5) . . ?
C7 C6 H6 127.4 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 125.7 . . ?
C6 C7 C8 109.4(8) . . ?
C6 C7 Fe1 70.8(4) . . ?
C8 C7 Fe1 69.4(4) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 124.7 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.0(10) . . ?
C9 C8 Fe1 70.0(5) . . ?
C7 C8 Fe1 70.5(4) . . ?
C9 C8 H8 124.8 . . ?
C7 C8 H8 127.2 . . ?
Fe1 C8 H8 124.9 . . ?
C8 C9 C10 107.8(8) . . ?
C8 C9 Fe1 70.4(4) . . ?
C10 C9 Fe1 70.1(5) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 126.5 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 108.1(10) . . ?
C9 C10 Fe1 69.5(6) . . ?
C6 C10 Fe1 70.6(5) . . ?
C9 C10 H10 125.5 . . ?
C6 C10 H10 126.4 . . ?
Fe1 C10 H10 125.5 . . ?
C12 C11 C30 112.2(5) . . ?
C12 C11 C1 128.7(5) . . ?
C30 C11 C1 119.0(5) . . ?
C12 C11 Ru1 68.9(3) . . ?
C30 C11 Ru1 70.7(3) . . ?
C1 C11 Ru1 129.1(4) . . ?
C11 C12 C13 125.0(5) . . ?
C11 C12 Ru2 118.7(4) . . ?
C13 C12 Ru2 115.7(4) . . ?
C11 C12 Ru1 74.2(3) . . ?
C13 C12 Ru1 126.3(4) . . ?
Ru2 C12 Ru1 78.17(19) . . ?
O1 C13 C14 120.6(5) . . ?
O1 C13 C12 120.7(5) . . ?
C14 C13 C12 118.2(5) . . ?
C15 C14 C19 118.3(6) . . ?
C15 C14 C13 120.6(5) . . ?
C19 C14 C13 121.1(5) . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N1 C17 C16 118.9(8) . . ?
N1 C17 C18 122.9(8) . . ?
C16 C17 C18 118.1(7) . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 120.5(6) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C24 C20 C21 107.0(5) . . ?
C24 C20 C30 123.6(6) . . ?
C21 C20 C30 127.1(5) . . ?
C24 C20 Fe2 69.6(4) . . ?
C21 C20 Fe2 68.3(3) . . ?
C30 C20 Fe2 140.5(4) . . ?
C22 C21 C20 108.3(6) . . ?
C22 C21 Fe2 69.1(3) . . ?
C20 C21 Fe2 71.1(3) . . ?
C22 C21 H21 125.5 . . ?
C20 C21 H21 126.2 . . ?
Fe2 C21 H21 126.1 . . ?
C23 C22 C21 107.9(6) . . ?
C23 C22 Fe2 70.5(4) . . ?
C21 C22 Fe2 70.2(3) . . ?
C23 C22 H22 125.6 . . ?
C21 C22 H22 126.4 . . ?
Fe2 C22 H22 126.2 . . ?
C24 C23 C22 108.3(6) . . ?
C24 C23 Fe2 70.8(5) . . ?
C22 C23 Fe2 68.9(4) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 125.7 . . ?
Fe2 C23 H23 125.4 . . ?
C23 C24 C20 108.6(7) . . ?
C23 C24 Fe2 69.2(5) . . ?
C20 C24 Fe2 70.3(4) . . ?
C23 C24 H24 125.6 . . ?
C20 C24 H24 125.8 . . ?
Fe2 C24 H24 125.8 . . ?
C29 C25 C26 112.9(11) . . ?
C29 C25 Fe2 70.6(6) . . ?
C26 C25 Fe2 66.6(5) . . ?
C29 C25 H25 117.0 . . ?
C26 C25 H25 128.0 . . ?
Fe2 C25 H25 117.8 . . ?
C25 C26 C27 104.1(10) . . ?
C25 C26 Fe2 71.8(6) . . ?
C27 C26 Fe2 71.5(6) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 H26 133.2 . . ?
Fe2 C26 H26 131.1 . . ?
C28 C27 C26 103.0(9) . . ?
C28 C27 Fe2 69.7(5) . . ?
C26 C27 Fe2 66.7(5) . . ?
C28 C27 H27 128.4 . . ?
C26 C27 H27 128.5 . . ?
Fe2 C27 H27 129.6 . . ?
C29 C28 C27 116.1(14) . . ?
C29 C28 Fe2 71.4(6) . . ?
C27 C28 Fe2 69.8(5) . . ?
C29 C28 H28 123.1 . . ?
C27 C28 H28 119.4 . . ?
Fe2 C28 H28 117.8 . . ?
C28 C29 C25 102.8(14) . . ?
C28 C29 Fe2 70.8(6) . . ?
C25 C29 Fe2 70.5(6) . . ?
C28 C29 H29 126.1 . . ?
C25 C29 H29 130.7 . . ?
Fe2 C29 H29 127.5 . . ?
C31 C30 C11 113.4(5) . . ?
C31 C30 C20 127.5(5) . . ?
C11 C30 C20 119.0(4) . . ?
C31 C30 Ru1 69.5(3) . . ?
C11 C30 Ru1 72.1(3) . . ?
C20 C30 Ru1 128.7(4) . . ?
C30 C31 C32 124.9(5) . . ?
C30 C31 Ru2 118.2(4) . . ?
C32 C31 Ru2 116.2(4) . . ?
C30 C31 Ru1 73.4(3) . . ?
C32 C31 Ru1 126.2(4) . . ?
Ru2 C31 Ru1 78.39(19) . . ?
O2 C32 C33 121.4(5) . . ?
O2 C32 C31 120.8(5) . . ?
C33 C32 C31 117.3(5) . . ?
C38 C33 C34 117.3(5) . . ?
C38 C33 C32 122.0(5) . . ?
C34 C33 C32 120.7(5) . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
N2 C36 C35 121.9(5) . . ?
N2 C36 C37 119.5(6) . . ?
C35 C36 C37 118.6(5) . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 122.1(5) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
O3 C39 Ru1 178.5(6) . . ?
O4 C40 Ru1 179.3(6) . . ?
O5 C41 Ru1 170.0(4) . . ?
O6 C42 Ru2 177.4(6) . . ?
O7 C43 Ru2 178.4(5) . . ?
O8 C44 Ru2 177.4(6) . . ?
C17 N1 H1A 120.0 . . ?
C17 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C36 N2 H2B 120.0 . . ?
C36 N2 H2C 120.0 . . ?
H2B N2 H2C 120.0 . . ?

_refine_diff_density_max         1.489
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.128

# start Validation Reply Form
_vrf_PLAT417_1_sq                
;
PLAT417_ALERT_2_A Short Inter D-H..H-D     H1B ..H1B   1.45 Ang.  
RESPONSE: This alter arises from that the two neighbouring 
molecules has a two-fold symmetry of axis, which leads to the 
short intermolecular  H1B...H1B distances.
;

# end Validation Reply Form






