#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/59/4065948.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4065948
loop_
_publ_author_name
'Wang, Xi-Ying'
'Li, Yan'
'Ma, Qing'
'Zhang, Qian-Feng'
_publ_section_title
;
 Ruthenium Complexes with Dithiophosphonates [Ar(RO)PS2]−and
 [Fc(RO)PS2]−(Ar =p-CH3OC6H4, Fc = Fe(η5-C5H4)(η5-C5H5))
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2752
_journal_paper_doi               10.1021/om100209k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C59.5 H62.5 Cl2 Fe2 O2 P6 Ru S4'
_chemical_formula_weight         1407.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.942(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.4230(12)
_cell_length_b                   11.9748(2)
_cell_length_c                   22.3738(4)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.28
_cell_volume                     11758.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55112
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             5756
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.920
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         13410
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0996P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                8127
_reflns_number_total             13410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100209k_si_001.cif
_cod_data_source_block           Cpd5_c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C59.50 H62.50 Cl2 Fe2 O2 P6 Ru S4'
_cod_database_code               4065948
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'
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
Ru1 Ru 0.142416(8) 0.25624(3) 0.327305(16) 0.03023(12) Uani 1 1 d .
Fe1 Fe 0.02791(2) 0.40394(10) 0.12450(5) 0.0815(3) Uani 1 1 d .
Fe2 Fe 0.09975(2) 0.11934(8) 0.55755(4) 0.0643(3) Uani 1 1 d .
P1 P 0.08413(3) 0.36768(12) 0.25350(7) 0.0467(4) Uani 1 1 d .
P2 P 0.12521(3) 0.27225(11) 0.44928(6) 0.0408(3) Uani 1 1 d .
P3 P 0.15738(3) 0.07331(10) 0.32240(5) 0.0321(3) Uani 1 1 d .
P4 P 0.18350(3) 0.34595(10) 0.30328(5) 0.0323(3) Uani 1 1 d .
S1 S 0.10760(3) 0.24958(11) 0.22273(6) 0.0442(3) Uani 1 1 d .
S2 S 0.11695(3) 0.44789(11) 0.31681(6) 0.0449(3) Uani 1 1 d .
S3 S 0.10328(3) 0.17482(11) 0.37798(6) 0.0428(3) Uani 1 1 d .
S4 S 0.16757(3) 0.27380(11) 0.43800(6) 0.0398(3) Uani 1 1 d .
O1 O 0.05835(8) 0.3222(4) 0.28330(19) 0.0607(11) Uani 1 1 d .
H1A H 0.0659 0.2790 0.3116 0.091 Uiso 1 1 calc R
O2 O 0.10933(10) 0.3913(3) 0.44522(18) 0.0579(11) Uani 1 1 d .
H2A H 0.1084 0.4192 0.4113 0.087 Uiso 1 1 calc R
C1 C 0.06227(13) 0.4559(5) 0.1944(3) 0.0641(17) Uani 1 1 d .
C2 C 0.03507(17) 0.5138(6) 0.1960(4) 0.087(2) Uani 1 1 d .
H2 H 0.0260 0.5143 0.2288 0.105 Uiso 1 1 calc R
C3 C 0.0246(2) 0.5689(8) 0.1403(6) 0.122(4) Uani 1 1 d .
H3 H 0.0067 0.6105 0.1286 0.147 Uiso 1 1 calc R
C4 C 0.0454(2) 0.5518(10) 0.1045(6) 0.153(5) Uani 1 1 d .
H4 H 0.0440 0.5817 0.0655 0.183 Uiso 1 1 calc R
C5 C 0.06924(16) 0.4800(8) 0.1383(4) 0.110(3) Uani 1 1 d .
H5 H 0.0860 0.4546 0.1256 0.132 Uiso 1 1 calc R
C6 C 0.0230(2) 0.2358(8) 0.1320(5) 0.104(3) Uani 1 1 d .
H6 H 0.0347 0.1889 0.1620 0.125 Uiso 1 1 calc R
C7 C -0.0033(2) 0.2926(10) 0.1369(6) 0.122(4) Uani 1 1 d .
H7 H -0.0118 0.2917 0.1705 0.147 Uiso 1 1 calc R
C8 C -0.0147(2) 0.3535(10) 0.0791(7) 0.137(5) Uani 1 1 d .
H8 H -0.0320 0.3979 0.0683 0.164 Uiso 1 1 calc R
C9 C 0.0049(3) 0.3325(11) 0.0447(5) 0.140(4) Uani 1 1 d .
H9 H 0.0032 0.3614 0.0054 0.168 Uiso 1 1 calc R
C10 C 0.0286(3) 0.2600(10) 0.0766(5) 0.133(4) Uani 1 1 d .
H10 H 0.0448 0.2341 0.0622 0.159 Uiso 1 1 calc R
C11 C 0.12395(14) 0.2368(4) 0.5255(2) 0.0488(14) Uani 1 1 d .
C12 C 0.14379(14) 0.1659(5) 0.5682(3) 0.0572(15) Uani 1 1 d .
H12 H 0.1592 0.1223 0.5600 0.069 Uiso 1 1 calc R
C13 C 0.13619(18) 0.1725(6) 0.6249(3) 0.075(2) Uani 1 1 d .
H13 H 0.1458 0.1340 0.6608 0.090 Uiso 1 1 calc R
C14 C 0.1115(2) 0.2474(6) 0.6184(3) 0.079(2) Uani 1 1 d .
H14 H 0.1020 0.2664 0.6491 0.095 Uiso 1 1 calc R
C15 C 0.10402(17) 0.2878(6) 0.5578(3) 0.0699(19) Uani 1 1 d .
H15 H 0.0887 0.3390 0.5413 0.084 Uiso 1 1 calc R
C16 C 0.0826(4) 0.0024(11) 0.4950(5) 0.121(4) Uani 1 1 d .
H16 H 0.0883 -0.0073 0.4584 0.145 Uiso 1 1 calc R
C17 C 0.0953(3) -0.0475(8) 0.5495(9) 0.150(5) Uani 1 1 d .
H17 H 0.1113 -0.0982 0.5591 0.180 Uiso 1 1 calc R
C18 C 0.0779(5) -0.0027(15) 0.5887(6) 0.184(10) Uani 1 1 d .
H18 H 0.0806 -0.0237 0.6298 0.221 Uiso 1 1 calc R
C19 C 0.0591(4) 0.0658(19) 0.5627(15) 0.225(12) Uani 1 1 d .
H19 H 0.0466 0.1076 0.5812 0.270 Uiso 1 1 calc R
C20 C 0.0593(4) 0.0711(15) 0.5035(9) 0.167(8) Uani 1 1 d .
H20 H 0.0462 0.1133 0.4730 0.200 Uiso 1 1 calc R
C31 C 0.17838(11) 0.0381(4) 0.2644(2) 0.0354(10) Uani 1 1 d .
C32 C 0.17124(11) 0.0973(4) 0.2095(2) 0.0381(11) Uani 1 1 d .
H32 H 0.1572 0.1552 0.2041 0.046 Uiso 1 1 calc R
C33 C 0.18480(13) 0.0714(5) 0.1623(2) 0.0536(15) Uani 1 1 d .
H33 H 0.1794 0.1108 0.1253 0.064 Uiso 1 1 calc R
C34 C 0.20594(14) -0.0117(5) 0.1702(3) 0.0583(16) Uani 1 1 d .
H34 H 0.2154 -0.0282 0.1389 0.070 Uiso 1 1 calc R
C35 C 0.21320(14) -0.0705(5) 0.2241(3) 0.0627(17) Uani 1 1 d .
H35 H 0.2274 -0.1278 0.2293 0.075 Uiso 1 1 calc R
C36 C 0.19958(13) -0.0459(5) 0.2715(3) 0.0499(14) Uani 1 1 d .
H36 H 0.2048 -0.0865 0.3081 0.060 Uiso 1 1 calc R
C41 C 0.18049(12) 0.0143(4) 0.3951(2) 0.0403(12) Uani 1 1 d .
C42 C 0.16603(15) -0.0421(5) 0.4348(2) 0.0548(15) Uani 1 1 d .
H42 H 0.1450 -0.0526 0.4235 0.066 Uiso 1 1 calc R
C43 C 0.18324(19) -0.0814(6) 0.4900(3) 0.0690(19) Uani 1 1 d .
H43 H 0.1735 -0.1172 0.5164 0.083 Uiso 1 1 calc R
C44 C 0.21442(18) -0.0702(5) 0.5085(3) 0.0686(19) Uani 1 1 d .
H44 H 0.2255 -0.1003 0.5458 0.082 Uiso 1 1 calc R
C45 C 0.22887(16) -0.0134(5) 0.4704(3) 0.0630(17) Uani 1 1 d .
H45 H 0.2499 -0.0030 0.4823 0.076 Uiso 1 1 calc R
C46 C 0.21184(13) 0.0277(4) 0.4144(3) 0.0491(13) Uani 1 1 d .
H46 H 0.2217 0.0656 0.3889 0.059 Uiso 1 1 calc R
C51 C 0.12755(12) -0.0366(4) 0.2990(2) 0.0400(12) Uani 1 1 d .
C52 C 0.09724(13) -0.0151(5) 0.2743(2) 0.0513(14) Uani 1 1 d .
H52 H 0.0903 0.0583 0.2702 0.062 Uiso 1 1 calc R
C53 C 0.07675(16) -0.1030(6) 0.2553(3) 0.0709(19) Uani 1 1 d .
H53 H 0.0563 -0.0873 0.2381 0.085 Uiso 1 1 calc R
C54 C 0.08631(18) -0.2123(6) 0.2616(3) 0.071(2) Uani 1 1 d .
H54 H 0.0724 -0.2701 0.2493 0.085 Uiso 1 1 calc R
C55 C 0.1161(2) -0.2345(5) 0.2856(3) 0.071(2) Uani 1 1 d .
H55 H 0.1227 -0.3082 0.2902 0.085 Uiso 1 1 calc R
C56 C 0.13681(14) -0.1479(5) 0.3035(3) 0.0559(15) Uani 1 1 d .
H56 H 0.1574 -0.1646 0.3190 0.067 Uiso 1 1 calc R
C61 C 0.19262(11) 0.4894(4) 0.3354(2) 0.0380(11) Uani 1 1 d .
C62 C 0.18272(12) 0.5304(4) 0.3852(2) 0.0447(12) Uani 1 1 d .
H62 H 0.1695 0.4877 0.4014 0.054 Uiso 1 1 calc R
C63 C 0.19232(14) 0.6345(5) 0.4111(3) 0.0544(15) Uani 1 1 d .
H63 H 0.1854 0.6612 0.4441 0.065 Uiso 1 1 calc R
C64 C 0.21219(14) 0.6976(5) 0.3873(3) 0.0560(15) Uani 1 1 d .
H64 H 0.2189 0.7667 0.4046 0.067 Uiso 1 1 calc R
C65 C 0.22202(15) 0.6585(5) 0.3383(3) 0.0587(15) Uani 1 1 d .
H65 H 0.2351 0.7017 0.3219 0.070 Uiso 1 1 calc R
C66 C 0.21259(13) 0.5547(4) 0.3131(3) 0.0498(13) Uani 1 1 d .
H66 H 0.2198 0.5284 0.2804 0.060 Uiso 1 1 calc R
C71 C 0.18182(11) 0.3793(4) 0.2214(2) 0.0386(11) Uani 1 1 d .
C72 C 0.15711(14) 0.4436(5) 0.1906(3) 0.0623(17) Uani 1 1 d .
H72 H 0.1426 0.4662 0.2108 0.075 Uiso 1 1 calc R
C73 C 0.15411(16) 0.4740(6) 0.1290(3) 0.079(2) Uani 1 1 d .
H73 H 0.1374 0.5162 0.1085 0.095 Uiso 1 1 calc R
C74 C 0.17502(18) 0.4436(6) 0.0985(3) 0.074(2) Uani 1 1 d .
H74 H 0.1727 0.4647 0.0575 0.089 Uiso 1 1 calc R
C75 C 0.1997(2) 0.3816(6) 0.1288(3) 0.076(2) Uani 1 1 d .
H75 H 0.2142 0.3602 0.1083 0.091 Uiso 1 1 calc R
C76 C 0.20304(14) 0.3508(5) 0.1893(2) 0.0551(15) Uani 1 1 d .
H76 H 0.2201 0.3095 0.2094 0.066 Uiso 1 1 calc R
C81 C 0.22159(10) 0.2841(4) 0.3375(2) 0.0316(10) Uani 1 1 d .
C82 C 0.23652(12) 0.3151(4) 0.3976(2) 0.0417(12) Uani 1 1 d .
H82 H 0.2273 0.3667 0.4181 0.050 Uiso 1 1 calc R
C83 C 0.26454(13) 0.2717(4) 0.4277(3) 0.0477(13) Uani 1 1 d .
H83 H 0.2739 0.2936 0.4680 0.057 Uiso 1 1 calc R
C84 C 0.27862(12) 0.1956(5) 0.3978(3) 0.0484(13) Uani 1 1 d .
H84 H 0.2976 0.1668 0.4177 0.058 Uiso 1 1 calc R
C85 C 0.26442(11) 0.1625(4) 0.3387(2) 0.0442(12) Uani 1 1 d .
H85 H 0.2740 0.1117 0.3185 0.053 Uiso 1 1 calc R
C86 C 0.23572(11) 0.2046(4) 0.3085(2) 0.0381(11) Uani 1 1 d .
H86 H 0.2260 0.1796 0.2690 0.046 Uiso 1 1 calc R
Cl1S Cl 0.06025(10) 0.6240(5) 0.4170(5) 0.424(7) Uani 1 1 d D
Cl2S Cl 0.11617(12) 0.6910(5) 0.4684(4) 0.317(4) Uani 1 1 d D
C1S C 0.08638(18) 0.6808(5) 0.4474(6) 0.63(5) Uani 1 1 d .
H1S1 H 0.0824 0.7506 0.4248 0.759 Uiso 1 1 calc R
H1S2 H 0.0808 0.6963 0.4857 0.759 Uiso 1 1 calc R
C2S C 0.01796(18) 1.0104(5) 0.3293(6) 0.182(13) Uani 0.50 1 d PR
C3S C 0.00694(18) 0.7935(5) 0.2964(6) 0.164(12) Uani 0.50 1 d PR
C4S C 0.01303(18) 0.8669(5) 0.3471(6) 0.103(6) Uani 0.50 1 d PR
C5S C 0.00946(18) 0.8811(5) 0.3884(6) 0.167(13) Uani 0.50 1 d PR
C6S C 0.00000(18) 1.0494(5) 0.2500(6) 0.104(5) Uani 1 2 d SR
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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_3
P3 Ru1 P4 99.41(4) .
P3 Ru1 S4 93.62(4) .
P4 Ru1 S4 90.07(4) .
P3 Ru1 S1 92.81(4) .
P4 Ru1 S1 98.73(5) .
S4 Ru1 S1 168.11(4) .
P3 Ru1 S3 84.56(4) .
P4 Ru1 S3 166.98(5) .
S4 Ru1 S3 77.26(4) .
S1 Ru1 S3 93.42(5) .
P3 Ru1 S2 169.15(5) .
P4 Ru1 S2 86.29(4) .
S4 Ru1 S2 95.61(4) .
S1 Ru1 S2 77.13(5) .
S3 Ru1 S2 91.92(4) .
C1 Fe1 C9 161.3(4) .
C1 Fe1 C7 122.1(4) .
C9 Fe1 C7 67.5(5) .
C1 Fe1 C3 68.8(3) .
C9 Fe1 C3 121.7(5) .
C7 Fe1 C3 122.4(5) .
C1 Fe1 C2 41.4(3) .
C9 Fe1 C2 156.2(4) .
C7 Fe1 C2 107.2(4) .
C3 Fe1 C2 39.9(3) .
C1 Fe1 C8 158.9(5) .
C9 Fe1 C8 38.7(4) .
C7 Fe1 C8 42.2(4) .
C3 Fe1 C8 105.9(4) .
C2 Fe1 C8 121.7(4) .
C1 Fe1 C10 124.1(4) .
C9 Fe1 C10 41.2(4) .
C7 Fe1 C10 67.6(5) .
C3 Fe1 C10 159.0(5) .
C2 Fe1 C10 160.5(4) .
C8 Fe1 C10 68.0(4) .
C1 Fe1 C4 68.4(3) .
C9 Fe1 C4 108.5(5) .
C7 Fe1 C4 158.9(5) .
C3 Fe1 C4 40.5(4) .
C2 Fe1 C4 67.6(5) .
C8 Fe1 C4 121.6(5) .
C10 Fe1 C4 124.1(6) .
C1 Fe1 C5 40.6(3) .
C9 Fe1 C5 125.0(5) .
C7 Fe1 C5 158.1(5) .
C3 Fe1 C5 69.1(4) .
C2 Fe1 C5 68.7(4) .
C8 Fe1 C5 158.5(5) .
C10 Fe1 C5 108.7(5) .
C4 Fe1 C5 41.3(3) .
C1 Fe1 C6 108.8(3) .
C9 Fe1 C6 67.1(4) .
C7 Fe1 C6 40.4(4) .
C3 Fe1 C6 159.6(5) .
C2 Fe1 C6 125.0(4) .
C8 Fe1 C6 68.7(4) .
C10 Fe1 C6 39.0(4) .
C4 Fe1 C6 159.1(5) .
C5 Fe1 C6 123.1(4) .
C19 Fe2 C16 67.2(8) .
C19 Fe2 C18 35.7(7) .
C16 Fe2 C18 65.8(5) .
C19 Fe2 C20 38.9(7) .
C16 Fe2 C20 40.7(6) .
C18 Fe2 C20 62.5(7) .
C19 Fe2 C17 67.1(8) .
C16 Fe2 C17 39.3(5) .
C18 Fe2 C17 41.8(6) .
C20 Fe2 C17 66.7(6) .
C19 Fe2 C15 114.2(7) .
C16 Fe2 C15 136.2(5) .
C18 Fe2 C15 141.8(7) .
C20 Fe2 C15 111.1(6) .
C17 Fe2 C15 175.1(6) .
C19 Fe2 C11 147.3(8) .
C16 Fe2 C11 112.9(3) .
C18 Fe2 C11 176.6(8) .
C20 Fe2 C11 118.8(5) .
C17 Fe2 C11 135.1(6) .
C15 Fe2 C11 41.4(2) .
C19 Fe2 C14 107.1(8) .
C16 Fe2 C14 172.3(6) .
C18 Fe2 C14 112.9(4) .
C20 Fe2 C14 131.7(8) .
C17 Fe2 C14 144.5(6) .
C15 Fe2 C14 40.3(3) .
C11 Fe2 C14 68.9(2) .
C19 Fe2 C12 169.9(10) .
C16 Fe2 C12 118.1(5) .
C18 Fe2 C12 136.5(8) .
C20 Fe2 C12 150.5(7) .
C17 Fe2 C12 110.9(4) .
C15 Fe2 C12 68.6(3) .
C11 Fe2 C12 40.8(2) .
C14 Fe2 C12 68.4(3) .
C19 Fe2 C13 130.5(10) .
C16 Fe2 C13 146.9(6) .
C18 Fe2 C13 110.8(5) .
C20 Fe2 C13 168.9(8) .
C17 Fe2 C13 114.9(4) .
C15 Fe2 C13 68.1(3) .
C11 Fe2 C13 68.5(2) .
C14 Fe2 C13 40.7(3) .
C12 Fe2 C13 40.4(2) .
O1 P1 C1 100.7(3) .
O1 P1 S1 114.78(18) .
C1 P1 S1 114.1(2) .
O1 P1 S2 111.14(18) .
C1 P1 S2 114.1(2) .
S1 P1 S2 102.47(8) .
O2 P2 C11 98.2(2) .
O2 P2 S4 114.88(18) .
C11 P2 S4 113.2(2) .
O2 P2 S3 110.42(19) .
C11 P2 S3 119.3(2) .
S4 P2 S3 101.53(7) .
C41 P3 C31 104.7(2) .
C41 P3 C51 100.7(2) .
C31 P3 C51 96.4(2) .
C41 P3 Ru1 115.60(15) .
C31 P3 Ru1 117.56(15) .
C51 P3 Ru1 118.85(17) .
C81 P4 C71 106.8(2) .
C81 P4 C61 96.7(2) .
C71 P4 C61 97.5(2) .
C81 P4 Ru1 115.92(14) .
C71 P4 Ru1 119.64(16) .
C61 P4 Ru1 116.52(15) .
P1 S1 Ru1 85.34(6) .
P1 S2 Ru1 82.63(6) .
P2 S3 Ru1 82.60(6) .
P2 S4 Ru1 85.07(6) .
P1 O1 H1A 109.5 .
P2 O2 H2A 109.5 .
C5 C1 C2 108.7(6) .
C5 C1 P1 125.2(5) .
C2 C1 P1 126.2(6) .
C5 C1 Fe1 71.1(4) .
C2 C1 Fe1 70.4(4) .
P1 C1 Fe1 124.7(3) .
C3 C2 C1 108.0(8) .
C3 C2 Fe1 69.6(6) .
C1 C2 Fe1 68.2(4) .
C3 C2 H2 126.0 .
C1 C2 H2 126.0 .
Fe1 C2 H2 127.7 .
C2 C3 C4 108.6(7) .
C2 C3 Fe1 70.5(5) .
C4 C3 Fe1 70.4(6) .
C2 C3 H3 125.7 .
C4 C3 H3 125.7 .
Fe1 C3 H3 125.0 .
C3 C4 C5 108.3(8) .
C3 C4 Fe1 69.1(5) .
C5 C4 Fe1 69.4(5) .
C3 C4 H4 125.9 .
C5 C4 H4 125.9 .
Fe1 C4 H4 127.2 .
C1 C5 C4 106.4(8) .
C1 C5 Fe1 68.4(4) .
C4 C5 Fe1 69.4(5) .
C1 C5 H5 126.8 .
C4 C5 H5 126.8 .
Fe1 C5 H5 127.0 .
C10 C6 C7 109.3(10) .
C10 C6 Fe1 70.3(6) .
C7 C6 Fe1 68.9(6) .
C10 C6 H6 125.4 .
C7 C6 H6 125.4 .
Fe1 C6 H6 126.9 .
C6 C7 C8 106.8(10) .
C6 C7 Fe1 70.6(5) .
C8 C7 Fe1 69.5(6) .
C6 C7 H7 126.6 .
C8 C7 H7 126.6 .
Fe1 C7 H7 124.9 .
C9 C8 C7 106.2(9) .
C9 C8 Fe1 69.9(6) .
C7 C8 Fe1 68.3(5) .
C9 C8 H8 126.9 .
C7 C8 H8 126.9 .
Fe1 C8 H8 126.4 .
C8 C9 C10 110.7(11) .
C8 C9 Fe1 71.4(6) .
C10 C9 Fe1 70.2(6) .
C8 C9 H9 124.6 .
C10 C9 H9 124.6 .
Fe1 C9 H9 125.3 .
C6 C10 C9 107.0(10) .
C6 C10 Fe1 70.6(6) .
C9 C10 Fe1 68.6(7) .
C6 C10 H10 126.5 .
C9 C10 H10 126.5 .
Fe1 C10 H10 125.8 .
C12 C11 C15 106.9(5) .
C12 C11 P2 128.3(4) .
C15 C11 P2 124.4(5) .
C12 C11 Fe2 69.7(3) .
C15 C11 Fe2 69.3(3) .
P2 C11 Fe2 131.4(3) .
C13 C12 C11 108.3(5) .
C13 C12 Fe2 69.9(4) .
C11 C12 Fe2 69.5(3) .
C13 C12 H12 125.8 .
C11 C12 H12 125.8 .
Fe2 C12 H12 126.4 .
C12 C13 C14 108.5(6) .
C12 C13 Fe2 69.8(4) .
C14 C13 Fe2 69.5(5) .
C12 C13 H13 125.8 .
C14 C13 H13 125.8 .
Fe2 C13 H13 126.5 .
C15 C14 C13 108.0(5) .
C15 C14 Fe2 69.8(4) .
C13 C14 Fe2 69.7(4) .
C15 C14 H14 126.0 .
C13 C14 H14 126.0 .
Fe2 C14 H14 126.1 .
C14 C15 C11 108.3(6) .
C14 C15 Fe2 70.0(4) .
C11 C15 Fe2 69.3(3) .
C14 C15 H15 125.8 .
C11 C15 H15 125.8 .
Fe2 C15 H15 126.5 .
C17 C16 C20 107.6(13) .
C17 C16 Fe2 71.2(6) .
C20 C16 Fe2 70.2(7) .
C17 C16 H16 126.2 .
C20 C16 H16 126.2 .
Fe2 C16 H16 124.0 .
C16 C17 C18 102.3(12) .
C16 C17 Fe2 69.5(6) .
C18 C17 Fe2 68.4(7) .
C16 C17 H17 128.8 .
C18 C17 H17 128.8 .
Fe2 C17 H17 125.0 .
C19 C18 C17 113.0(17) .
C19 C18 Fe2 71.9(10) .
C17 C18 Fe2 69.8(6) .
C19 C18 H18 123.5 .
C17 C18 H18 123.5 .
Fe2 C18 H18 126.4 .
C18 C19 C20 109(2) .
C18 C19 Fe2 72.4(11) .
C20 C19 Fe2 71.3(9) .
C18 C19 H19 125.6 .
C20 C19 H19 125.6 .
Fe2 C19 H19 122.4 .
C19 C20 C16 108.1(17) .
C19 C20 Fe2 69.8(10) .
C16 C20 Fe2 69.1(7) .
C19 C20 H20 126.0 .
C16 C20 H20 126.0 .
Fe2 C20 H20 126.7 .
C36 C31 C32 118.4(4) .
C36 C31 P3 124.0(4) .
C32 C31 P3 117.5(4) .
C31 C32 C33 120.8(5) .
C31 C32 H32 119.6 .
C33 C32 H32 119.6 .
C34 C33 C32 120.1(5) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C33 C34 C35 119.5(5) .
C33 C34 H34 120.2 .
C35 C34 H34 120.2 .
C34 C35 C36 120.9(6) .
C34 C35 H35 119.6 .
C36 C35 H35 119.6 .
C31 C36 C35 120.2(5) .
C31 C36 H36 119.9 .
C35 C36 H36 119.9 .
C46 C41 C42 118.0(5) .
C46 C41 P3 122.5(4) .
C42 C41 P3 119.4(4) .
C43 C42 C41 119.0(6) .
C43 C42 H42 120.5 .
C41 C42 H42 120.5 .
C42 C43 C44 122.9(6) .
C42 C43 H43 118.5 .
C44 C43 H43 118.5 .
C43 C44 C45 118.6(6) .
C43 C44 H44 120.7 .
C45 C44 H44 120.7 .
C44 C45 C46 119.4(6) .
C44 C45 H45 120.3 .
C46 C45 H45 120.3 .
C45 C46 C41 122.0(6) .
C45 C46 H46 119.0 .
C41 C46 H46 119.0 .
C52 C51 C56 117.6(5) .
C52 C51 P3 124.2(4) .
C56 C51 P3 118.1(4) .
C51 C52 C53 120.1(6) .
C51 C52 H52 119.9 .
C53 C52 H52 119.9 .
C54 C53 C52 121.3(7) .
C54 C53 H53 119.4 .
C52 C53 H53 119.4 .
C55 C54 C53 119.2(6) .
C55 C54 H54 120.4 .
C53 C54 H54 120.4 .
C54 C55 C56 120.3(7) .
C54 C55 H55 119.9 .
C56 C55 H55 119.9 .
C55 C56 C51 121.5(6) .
C55 C56 H56 119.2 .
C51 C56 H56 119.2 .
C66 C61 C62 117.8(5) .
C66 C61 P4 118.8(4) .
C62 C61 P4 123.1(4) .
C61 C62 C63 121.0(5) .
C61 C62 H62 119.5 .
C63 C62 H62 119.5 .
C64 C63 C62 119.5(5) .
C64 C63 H63 120.3 .
C62 C63 H63 120.3 .
C65 C64 C63 120.1(5) .
C65 C64 H64 120.0 .
C63 C64 H64 120.0 .
C64 C65 C66 120.2(5) .
C64 C65 H65 119.9 .
C66 C65 H65 119.9 .
C61 C66 C65 121.5(5) .
C61 C66 H66 119.3 .
C65 C66 H66 119.3 .
C76 C71 C72 117.4(5) .
C76 C71 P4 126.9(4) .
C72 C71 P4 115.6(4) .
C71 C72 C73 119.7(6) .
C71 C72 H72 120.2 .
C73 C72 H72 120.2 .
C74 C73 C72 121.6(7) .
C74 C73 H73 119.2 .
C72 C73 H73 119.2 .
C73 C74 C75 119.2(6) .
C73 C74 H74 120.4 .
C75 C74 H74 120.4 .
C74 C75 C76 120.1(6) .
C74 C75 H75 119.9 .
C76 C75 H75 119.9 .
C75 C76 C71 121.9(6) .
C75 C76 H76 119.0 .
C71 C76 H76 119.0 .
C82 C81 C86 117.5(4) .
C82 C81 P4 117.6(3) .
C86 C81 P4 124.8(4) .
C83 C82 C81 122.0(5) .
C83 C82 H82 119.0 .
C81 C82 H82 119.0 .
C82 C83 C84 119.8(5) .
C82 C83 H83 120.1 .
C84 C83 H83 120.1 .
C85 C84 C83 119.7(5) .
C85 C84 H84 120.1 .
C83 C84 H84 120.1 .
C84 C85 C86 120.6(5) .
C84 C85 H85 119.7 .
C86 C85 H85 119.7 .
C81 C86 C85 120.3(5) .
C81 C86 H86 119.9 .
C85 C86 H86 119.9 .
Cl2S C1S Cl1S 153.0(8) .
Cl2S C1S H1S1 98.3 .
Cl1S C1S H1S1 98.3 .
Cl2S C1S H1S2 98.3 .
Cl1S C1S H1S2 98.3 .
H1S1 C1S H1S2 103.8 .
C4S C2S C6S 114.4 .
C4S C3S C3S 141.1 2
C5S C4S C3S 144.4 .
C5S C4S C2S 95.8 .
C3S C4S C2S 115.6 .
C2S C6S C2S 150.1(2) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P3 2.3046(12) .
Ru1 P4 2.3328(12) .
Ru1 S4 2.4544(13) .
Ru1 S1 2.4645(14) .
Ru1 S3 2.5368(12) .
Ru1 S2 2.5534(13) .
Fe1 C1 2.002(7) .
Fe1 C9 2.012(11) .
Fe1 C7 2.016(9) .
Fe1 C3 2.020(10) .
Fe1 C2 2.031(8) .
Fe1 C8 2.031(9) .
Fe1 C10 2.034(11) .
Fe1 C4 2.037(9) .
Fe1 C5 2.037(7) .
Fe1 C6 2.038(9) .
Fe2 C19 1.987(16) .
Fe2 C16 1.991(9) .
Fe2 C18 1.991(10) .
Fe2 C20 2.006(12) .
Fe2 C17 2.011(9) .
Fe2 C15 2.026(7) .
Fe2 C11 2.027(5) .
Fe2 C14 2.029(7) .
Fe2 C12 2.031(6) .
Fe2 C13 2.032(7) .
P1 O1 1.586(4) .
P1 C1 1.782(6) .
P1 S1 1.9970(19) .
P1 S2 2.016(2) .
P2 O2 1.590(4) .
P2 C11 1.772(5) .
P2 S4 2.0042(18) .
P2 S3 2.019(2) .
P3 C41 1.836(5) .
P3 C31 1.847(4) .
P3 C51 1.865(5) .
P4 C81 1.856(5) .
P4 C71 1.857(5) .
P4 C61 1.867(5) .
O1 H1A 0.8200 .
O2 H2A 0.8200 .
C1 C5 1.400(10) .
C1 C2 1.425(9) .
C2 C3 1.382(11) .
C2 H2 0.9300 .
C3 C4 1.404(15) .
C3 H3 0.9300 .
C4 C5 1.436(11) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.360(13) .
C6 C7 1.401(13) .
C6 H6 0.9300 .
C7 C8 1.458(15) .
C7 H7 0.9300 .
C8 C9 1.340(14) .
C8 H8 0.9300 .
C9 C10 1.424(14) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.415(8) .
C11 C15 1.433(7) .
C12 C13 1.401(8) .
C12 H12 0.9300 .
C13 C14 1.413(10) .
C13 H13 0.9300 .
C14 C15 1.397(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.347(15) .
C16 C20 1.389(19) .
C16 H16 0.9300 .
C17 C18 1.428(19) .
C17 H17 0.9300 .
C18 C19 1.22(2) .
C18 H18 0.9300 .
C19 C20 1.33(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C31 C36 1.373(7) .
C31 C32 1.382(7) .
C32 C33 1.387(6) .
C32 H32 0.9300 .
C33 C34 1.362(8) .
C33 H33 0.9300 .
C34 C35 1.363(9) .
C34 H34 0.9300 .
C35 C36 1.389(7) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C41 C46 1.387(7) .
C41 C42 1.406(7) .
C42 C43 1.364(8) .
C42 H42 0.9300 .
C43 C44 1.376(9) .
C43 H43 0.9300 .
C44 C45 1.380(9) .
C44 H44 0.9300 .
C45 C46 1.382(8) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C51 C52 1.369(8) .
C51 C56 1.393(7) .
C52 C53 1.397(8) .
C52 H52 0.9300 .
C53 C54 1.374(10) .
C53 H53 0.9300 .
C54 C55 1.346(10) .
C54 H54 0.9300 .
C55 C56 1.389(8) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C61 C66 1.385(7) .
C61 C62 1.394(6) .
C62 C63 1.397(7) .
C62 H62 0.9300 .
C63 C64 1.386(8) .
C63 H63 0.9300 .
C64 C65 1.368(8) .
C64 H64 0.9300 .
C65 C66 1.387(7) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C71 C76 1.385(7) .
C71 C72 1.389(7) .
C72 C73 1.397(8) .
C72 H72 0.9300 .
C73 C74 1.354(9) .
C73 H73 0.9300 .
C74 C75 1.369(10) .
C74 H74 0.9300 .
C75 C76 1.374(8) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C81 C82 1.391(7) .
C81 C86 1.397(6) .
C82 C83 1.379(7) .
C82 H82 0.9300 .
C83 C84 1.381(7) .
C83 H83 0.9300 .
C84 C85 1.372(7) .
C84 H84 0.9300 .
C85 C86 1.398(7) .
C85 H85 0.9300 .
C86 H86 0.9300 .
Cl1S C1S 1.385(10) .
Cl2S C1S 1.319(9) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C2S C4S 1.7913 .
C2S C6S 1.8134 .
C3S C4S 1.4037 .
C3S C3S 2.01(3) 2
C4S C5S 0.9934 .
C6S C2S 1.81(2) 2
