Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Jon Dilworth'
_publ_contact_author_address     
;
Chemistry Research Laboratory
University of Oxford
Oxford
OX1 3TA
UNITED KINGDOM
;

_publ_contact_author_email       JON.DILWORTH@CHEM.OX.AC.UK

_publ_section_title              
;
Substituent dependence of the reactions of
[RuCl2(PPh3)3] with bulky aromatic thiols
;
loop_
_publ_author_name
'J. R. Dilworth'
'Peter T. Bishop'
'Andrew R Cowley'
'Andrew J. Saunders'
;
J.Woollard-Shore
;

# Attachment '1.cif'

data_cpd1
_database_code_depnum_ccdc_archive 'CCDC 257071'
#=============================================================
# Diffractometer details
#=============================================================
_diffrn_measurement_device_type  
;
Nonius KappaCCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction        
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
#=============================================================
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          ?
_diffrn_special_details          
;
The crystal was found to be a twin, with two components related by a 180\%
rotation around the direct a axis. It was not found neccesary to take any
special precautions during data measurement and processing in order to
take this into account.
The associated twin law takes the form:
(h') (1 0 0) (h)

(k') = (0.037 -1 0) . (k)

(l') (0.865 0 -1) (l)
;

_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;
Refinement of the relative contributions of the two components of the
twin to the diffraction intensities gave values of 0.7665(15) and 0.2335(15)

The hydrogen atoms bonded to the coordinated methylene groups were located
in a difference Fourier map and their coordinates and isotropic thermal
parameters subsequently refined. A similarity restraint was applied to
their thermal parameters and the equivalent isotropic thermal parameter of
their parent C atom.
All hydrogen atoms were postioned geometrically. The preferred
orientations of the methyl H atoms were identified by examination of
a difference Fourier map. This suggested that those ortho to a sulfur
substituent adopted an orientation with one C-H bond trans to the S atom
and their hydrogens were positioned accordingly. The methyl groups in the
para positions appeared to be disordered and their hydrogen atoms were
positioned assuming an arbitrary orientation.
;
#=============================================================

_cell_length_a                   12.1363(2)
_cell_angle_alpha                84.3205(4)
_cell_length_b                   16.9452(2)
_cell_angle_beta                 75.0315(5)
_cell_length_c                   20.2967(2)
_cell_angle_gamma                89.0985(5)
_cell_volume                     4012.42(9)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676
94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            4
_chemical_formula_sum            ' C45 H47 P1 Ru1 S3 '
_chemical_formula_moiety         ' C45 H47 P1 Ru1 S3 '
_chemical_compound_source        
;
synthesis as described
;
_chemical_formula_weight         816.11

_cell_measurement_reflns_used    66921
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       ' plate '
_exptl_crystal_colour            ' black '
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.26

_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.617

_diffrn_measurement_method       \w

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.96

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            66921
_reflns_number_total             18115
_diffrn_reflns_av_R_equivalents  0.057

_diffrn_reflns_theta_min         5.088
_diffrn_reflns_theta_max         27.434
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.434
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -21
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_refine_diff_density_min         -0.91
_refine_diff_density_max         1.49

_refine_ls_number_reflns         13264
_refine_ls_number_restraints     4
_refine_ls_number_parameters     918

#_refine_ls_R_factor_ref 0.0498
_refine_ls_wR_factor_ref         0.0579
_refine_ls_goodness_of_fit_ref   1.0422

#_reflns_number_all 18115
_refine_ls_R_factor_all          0.0731
_refine_ls_wR_factor_all         0.0712

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                13264
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_gt          0.0579

_refine_ls_shift/su_max          0.020332
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.38 0.669 0.958
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_adp
Ru1 Ru -0.10718(2) 0.543288(17) 0.233164(14) 0.0331 1.0000 Uani .
S1 S 0.00660(8) 0.45355(5) 0.26762(5) 0.0374 1.0000 Uani .
C1 C -0.0780(3) 0.4021(2) 0.34409(19) 0.0402 1.0000 Uani .
C2 C -0.0245(4) 0.3554(2) 0.3881(2) 0.0472 1.0000 Uani .
C3 C -0.0943(4) 0.3245(3) 0.4509(2) 0.0528 1.0000 Uani .
C4 C -0.2116(4) 0.3367(3) 0.4697(2) 0.0519 1.0000 Uani .
C5 C -0.2599(4) 0.3793(3) 0.4229(2) 0.0540 1.0000 Uani .
C6 C -0.1936(4) 0.4123(2) 0.35919(18) 0.0420 1.0000 Uani .
C7 C -0.2453(4) 0.4591(4) 0.3082(2) 0.0604 1.0000 Uani U
C8 C 0.1016(4) 0.3407(3) 0.3693(3) 0.0652 1.0000 Uani .
C9 C -0.2840(5) 0.3050(4) 0.5399(2) 0.0749 1.0000 Uani .
S2 S -0.13024(9) 0.64109(6) 0.30117(5) 0.0423 1.0000 Uani .
C10 C -0.2119(4) 0.6110(2) 0.38586(19) 0.0457 1.0000 Uani .
C11 C -0.1527(4) 0.5850(3) 0.4351(2) 0.0519 1.0000 Uani .
C12 C -0.2163(5) 0.5645(3) 0.5028(2) 0.0629 1.0000 Uani .
C13 C -0.3340(5) 0.5685(4) 0.5211(2) 0.0684 1.0000 Uani .
C14 C -0.3900(5) 0.5940(4) 0.4718(3) 0.0723 1.0000 Uani .
C15 C -0.3316(4) 0.6147(3) 0.4039(2) 0.0587 1.0000 Uani .
C16 C -0.0245(4) 0.5809(3) 0.4178(2) 0.0574 1.0000 Uani .
C17 C -0.4000(6) 0.5484(5) 0.5963(3) 0.0982 1.0000 Uani .
C18 C -0.3975(4) 0.6412(4) 0.3526(3) 0.0695 1.0000 Uani .
S3 S -0.18818(8) 0.54111(7) 0.14575(5) 0.0502 1.0000 Uani .
C19 C -0.3277(3) 0.4990(2) 0.16818(18) 0.0356 1.0000 Uani .
C20 C -0.3426(3) 0.4169(2) 0.16703(19) 0.0389 1.0000 Uani .
C21 C -0.4527(3) 0.3877(2) 0.1824(2) 0.0413 1.0000 Uani .
C22 C -0.5479(3) 0.4350(2) 0.1985(3) 0.0501 1.0000 Uani .
C23 C -0.5303(3) 0.5156(2) 0.1980(2) 0.0465 1.0000 Uani .
C24 C -0.4216(3) 0.5489(2) 0.1825(2) 0.0396 1.0000 Uani .
C25 C -0.2431(4) 0.3616(3) 0.1483(3) 0.0656 1.0000 Uani .
C26 C -0.6667(4) 0.3996(4) 0.2137(5) 0.0932 1.0000 Uani .
C27 C -0.4055(4) 0.6375(3) 0.1779(3) 0.0540 1.0000 Uani .
P1 P 0.04675(7) 0.61115(5) 0.15460(4) 0.0281 1.0000 Uani .
C28 C 0.0077(3) 0.6846(2) 0.09241(16) 0.0312 1.0000 Uani .
C29 C -0.0787(3) 0.7378(2) 0.11635(19) 0.0403 1.0000 Uani .
C30 C -0.1123(3) 0.7945(3) 0.0719(2) 0.0455 1.0000 Uani .
C31 C -0.0608(4) 0.7978(3) 0.0022(2) 0.0465 1.0000 Uani .
C32 C 0.0245(4) 0.7452(2) -0.02243(18) 0.0433 1.0000 Uani .
C33 C 0.0593(3) 0.6890(2) 0.02248(18) 0.0388 1.0000 Uani .
C34 C 0.1465(3) 0.5469(2) 0.10133(17) 0.0325 1.0000 Uani .
C35 C 0.1067(3) 0.4863(2) 0.0725(2) 0.0428 1.0000 Uani .
C36 C 0.1809(4) 0.4368(2) 0.0309(2) 0.0474 1.0000 Uani .
C37 C 0.2962(4) 0.4487(3) 0.0181(3) 0.0620 1.0000 Uani .
C38 C 0.3374(4) 0.5083(5) 0.0466(4) 0.0962 1.0000 Uani .
C39 C 0.2625(4) 0.5568(3) 0.0889(3) 0.0689 1.0000 Uani .
C40 C 0.1385(3) 0.66692(19) 0.19230(17) 0.0302 1.0000 Uani .
C41 C 0.1723(3) 0.6315(2) 0.2484(2) 0.0411 1.0000 Uani .
C42 C 0.2427(4) 0.6714(3) 0.2787(2) 0.0502 1.0000 Uani .
C43 C 0.2784(4) 0.7485(3) 0.2530(2) 0.0484 1.0000 Uani .
C44 C 0.2461(4) 0.7839(2) 0.1977(2) 0.0513 1.0000 Uani .
C45 C 0.1769(4) 0.7443(2) 0.1668(2) 0.0431 1.0000 Uani .
Ru2 Ru 0.38892(2) 0.060439(16) 0.242479(14) 0.0315 1.0000 Uani .
S4 S 0.25872(8) -0.03266(5) 0.28579(5) 0.0361 1.0000 Uani .
C46 C 0.2729(3) -0.0598(2) 0.37015(18) 0.0402 1.0000 Uani .
C47 C 0.1844(4) -0.1015(3) 0.4194(2) 0.0528 1.0000 Uani .
C48 C 0.1928(4) -0.1095(3) 0.4870(2) 0.0567 1.0000 Uani .
C49 C 0.2836(4) -0.0779(3) 0.5062(2) 0.0559 1.0000 Uani .
C50 C 0.3710(4) -0.0399(3) 0.4553(2) 0.0517 1.0000 Uani .
C51 C 0.3668(3) -0.0297(2) 0.38659(18) 0.0413 1.0000 Uani .
C52 C 0.4576(4) 0.0113(3) 0.33015(19) 0.0464 1.0000 Uani U
C53 C 0.0830(4) -0.1343(4) 0.4009(3) 0.0678 1.0000 Uani .
C54 C 0.2851(5) -0.0855(5) 0.5811(3) 0.0798 1.0000 Uani .
S5 S 0.33829(9) 0.17373(6) 0.28856(5) 0.0437 1.0000 Uani .
C55 C 0.3478(4) 0.1739(2) 0.3748(2) 0.0495 1.0000 Uani .
C56 C 0.2525(4) 0.1464(3) 0.4277(2) 0.0558 1.0000 Uani .
C57 C 0.2607(5) 0.1468(3) 0.4952(2) 0.0654 1.0000 Uani .
C58 C 0.3580(6) 0.1729(4) 0.5106(3) 0.0729 1.0000 Uani .
C59 C 0.4478(5) 0.2020(4) 0.4577(3) 0.0697 1.0000 Uani .
C60 C 0.4454(5) 0.2036(3) 0.3891(2) 0.0572 1.0000 Uani .
C61 C 0.1434(5) 0.1182(3) 0.4146(3) 0.0650 1.0000 Uani .
C62 C 0.3632(7) 0.1697(5) 0.5855(3) 0.0957 1.0000 Uani .
C63 C 0.5466(5) 0.2349(4) 0.3333(3) 0.0696 1.0000 Uani .
S6 S 0.54740(8) 0.03735(6) 0.16275(5) 0.0419 1.0000 Uani .
C64 C 0.6599(3) -0.0073(2) 0.19351(18) 0.0357 1.0000 Uani .
C65 C 0.6589(3) -0.0900(2) 0.2123(2) 0.0397 1.0000 Uani .
C66 C 0.7504(3) -0.1240(2) 0.2328(2) 0.0423 1.0000 Uani .
C67 C 0.8431(3) -0.0793(3) 0.2366(2) 0.0477 1.0000 Uani .
C68 C 0.8424(3) 0.0020(3) 0.2181(2) 0.0495 1.0000 Uani .
C69 C 0.7526(3) 0.0398(2) 0.1961(2) 0.0418 1.0000 Uani .
C70 C 0.5581(4) -0.1412(3) 0.2124(3) 0.0629 1.0000 Uani .
C71 C 0.9412(4) -0.1176(4) 0.2592(4) 0.0774 1.0000 Uani .
C72 C 0.7571(4) 0.1275(3) 0.1748(3) 0.0580 1.0000 Uani .
P104 P 0.30328(7) 0.10337(5) 0.15177(4) 0.0290 1.0000 Uani .
C73 C 0.3893(3) 0.16773(19) 0.07958(17) 0.0326 1.0000 Uani .
C74 C 0.4661(4) 0.2205(2) 0.0927(2) 0.0434 1.0000 Uani .
C75 C 0.5298(4) 0.2726(3) 0.0395(2) 0.0504 1.0000 Uani .
C76 C 0.5177(4) 0.2719(2) -0.0258(2) 0.0525 1.0000 Uani .
C77 C 0.4425(4) 0.2196(3) -0.0393(2) 0.0521 1.0000 Uani .
C78 C 0.3781(3) 0.1670(2) 0.01331(19) 0.0411 1.0000 Uani .
C79 C 0.2562(3) 0.0259(2) 0.10776(18) 0.0334 1.0000 Uani .
C80 C 0.3391(3) -0.0240(2) 0.0720(2) 0.0406 1.0000 Uani .
C81 C 0.3089(4) -0.0800(2) 0.0343(2) 0.0493 1.0000 Uani .
C82 C 0.1952(4) -0.0883(2) 0.0337(2) 0.0521 1.0000 Uani .
C83 C 0.1131(4) -0.0410(3) 0.0697(3) 0.0531 1.0000 Uani .
C84 C 0.1433(3) 0.0168(2) 0.1067(2) 0.0412 1.0000 Uani .
C85 C 0.1749(3) 0.1619(2) 0.18123(18) 0.0340 1.0000 Uani .
C86 C 0.0923(3) 0.1314(2) 0.2397(2) 0.0425 1.0000 Uani .
C87 C -0.0038(3) 0.1756(3) 0.2664(2) 0.0484 1.0000 Uani .
C88 C -0.0190(3) 0.2497(2) 0.2353(2) 0.0459 1.0000 Uani .
C89 C 0.0623(4) 0.2804(2) 0.1780(2) 0.0449 1.0000 Uani .
C90 C 0.1591(3) 0.2370(2) 0.15034(19) 0.0384 1.0000 Uani .
H1 H -0.290(5) 0.507(3) 0.326(3) 0.063(6) 1.0000 Uiso U
H2 H -0.245(4) 0.437(3) 0.276(3) 0.048(6) 1.0000 Uiso U
H3 H 0.483(4) 0.064(3) 0.335(2) 0.043(5) 1.0000 Uiso U
H4 H 0.510(4) -0.029(3) 0.305(3) 0.053(5) 1.0000 Uiso U
H31 H -0.0589 0.2921 0.4838 0.0646 1.0000 Uiso .
H51 H -0.3444 0.3869 0.4348 0.0627 1.0000 Uiso .
H81 H 0.1222 0.3064 0.4073 0.0791 1.0000 Uiso .
H82 H 0.1438 0.3924 0.3618 0.0791 1.0000 Uiso .
H83 H 0.1229 0.3134 0.3264 0.0791 1.0000 Uiso .
H91 H -0.2344 0.2759 0.5664 0.0853 1.0000 Uiso .
H92 H -0.3215 0.3501 0.5650 0.0853 1.0000 Uiso .
H93 H -0.3437 0.2680 0.5344 0.0853 1.0000 Uiso .
H121 H -0.1756 0.5467 0.5385 0.0749 1.0000 Uiso .
H141 H -0.4750 0.5976 0.4853 0.0815 1.0000 Uiso .
H161 H 0.0002 0.5611 0.4597 0.0704 1.0000 Uiso .
H162 H 0.0087 0.6350 0.4004 0.0704 1.0000 Uiso .
H163 H 0.0027 0.5439 0.3816 0.0704 1.0000 Uiso .
H171 H -0.4837 0.5542 0.6007 0.1106 1.0000 Uiso .
H172 H -0.3756 0.5854 0.6254 0.1106 1.0000 Uiso .
H173 H -0.3837 0.4926 0.6118 0.1106 1.0000 Uiso .
H181 H -0.4809 0.6395 0.3758 0.0791 1.0000 Uiso .
H182 H -0.3742 0.6966 0.3327 0.0791 1.0000 Uiso .
H183 H -0.3813 0.6051 0.3152 0.0791 1.0000 Uiso .
H211 H -0.4642 0.3294 0.1819 0.0508 1.0000 Uiso .
H231 H -0.5980 0.5510 0.2091 0.0560 1.0000 Uiso .
H251 H -0.2722 0.3062 0.1506 0.0827 1.0000 Uiso .
H252 H -0.1945 0.3637 0.1811 0.0827 1.0000 Uiso .
H253 H -0.1966 0.3783 0.1007 0.0827 1.0000 Uiso .
H261 H -0.7244 0.4424 0.2242 0.1087 1.0000 Uiso .
H262 H -0.6785 0.3588 0.2540 0.1087 1.0000 Uiso .
H263 H -0.6756 0.3742 0.1729 0.1087 1.0000 Uiso .
H271 H -0.4817 0.6634 0.1898 0.0671 1.0000 Uiso .
H272 H -0.3609 0.6504 0.2106 0.0671 1.0000 Uiso .
H273 H -0.3632 0.6574 0.1301 0.0671 1.0000 Uiso .
H291 H -0.1171 0.7348 0.1665 0.0469 1.0000 Uiso .
H301 H -0.1734 0.8330 0.0899 0.0544 1.0000 Uiso .
H311 H -0.0854 0.8383 -0.0303 0.0571 1.0000 Uiso .
H321 H 0.0614 0.7476 -0.0727 0.0515 1.0000 Uiso .
H331 H 0.1218 0.6515 0.0044 0.0457 1.0000 Uiso .
H351 H 0.0225 0.4777 0.0816 0.0507 1.0000 Uiso .
H361 H 0.1502 0.3932 0.0108 0.0554 1.0000 Uiso .
H371 H 0.3503 0.4141 -0.0120 0.0742 1.0000 Uiso .
H381 H 0.4216 0.5170 0.0370 0.1180 1.0000 Uiso .
H391 H 0.2936 0.5991 0.1104 0.0831 1.0000 Uiso .
H411 H 0.1456 0.5764 0.2673 0.0508 1.0000 Uiso .
H421 H 0.2673 0.6449 0.3187 0.0626 1.0000 Uiso .
H431 H 0.3278 0.7779 0.2750 0.0597 1.0000 Uiso .
H441 H 0.2727 0.8392 0.1792 0.0625 1.0000 Uiso .
H451 H 0.1544 0.7710 0.1261 0.0524 1.0000 Uiso .
H481 H 0.1312 -0.1390 0.5231 0.0646 1.0000 Uiso .
H501 H 0.4387 -0.0194 0.4680 0.0615 1.0000 Uiso .
H531 H 0.0303 -0.1616 0.4429 0.0790 1.0000 Uiso .
H532 H 0.1094 -0.1731 0.3662 0.0790 1.0000 Uiso .
H533 H 0.0420 -0.0900 0.3814 0.0790 1.0000 Uiso .
H541 H 0.2150 -0.1145 0.6092 0.0939 1.0000 Uiso .
H542 H 0.3542 -0.1155 0.5867 0.0939 1.0000 Uiso .
H543 H 0.2871 -0.0314 0.5966 0.0939 1.0000 Uiso .
H571 H 0.1941 0.1275 0.5336 0.0756 1.0000 Uiso .
H591 H 0.5171 0.2226 0.4687 0.0861 1.0000 Uiso .
H611 H 0.0876 0.1015 0.4593 0.0742 1.0000 Uiso .
H612 H 0.1105 0.1623 0.3895 0.0742 1.0000 Uiso .
H613 H 0.1599 0.0722 0.3864 0.0742 1.0000 Uiso .
H621 H 0.4388 0.1906 0.5874 0.1166 1.0000 Uiso .
H622 H 0.3010 0.2028 0.6113 0.1166 1.0000 Uiso .
H623 H 0.3534 0.1135 0.6066 0.1166 1.0000 Uiso .
H631 H 0.6067 0.2531 0.3542 0.0856 1.0000 Uiso .
H632 H 0.5227 0.2804 0.3051 0.0856 1.0000 Uiso .
H633 H 0.5777 0.1919 0.3035 0.0856 1.0000 Uiso .
H661 H 0.7499 -0.1826 0.2454 0.0497 1.0000 Uiso .
H681 H 0.9087 0.0349 0.2205 0.0588 1.0000 Uiso .
H701 H 0.5731 -0.1975 0.2270 0.0798 1.0000 Uiso .
H702 H 0.4883 -0.1225 0.2450 0.0798 1.0000 Uiso .
H703 H 0.5462 -0.1373 0.1652 0.0798 1.0000 Uiso .
H711 H 0.9994 -0.0763 0.2587 0.0943 1.0000 Uiso .
H712 H 0.9131 -0.1443 0.3068 0.0943 1.0000 Uiso .
H713 H 0.9765 -0.1578 0.2274 0.0943 1.0000 Uiso .
H721 H 0.8294 0.1504 0.1802 0.0687 1.0000 Uiso .
H722 H 0.6903 0.1535 0.2042 0.0687 1.0000 Uiso .
H723 H 0.7548 0.1369 0.1257 0.0687 1.0000 Uiso .
H741 H 0.4756 0.2209 0.1401 0.0519 1.0000 Uiso .
H751 H 0.5844 0.3108 0.0491 0.0588 1.0000 Uiso .
H761 H 0.5636 0.3094 -0.0637 0.0574 1.0000 Uiso .
H771 H 0.4339 0.2194 -0.0870 0.0611 1.0000 Uiso .
H781 H 0.3239 0.1288 0.0033 0.0490 1.0000 Uiso .
H801 H 0.4203 -0.0191 0.0737 0.0499 1.0000 Uiso .
H811 H 0.3685 -0.1143 0.0077 0.0604 1.0000 Uiso .
H821 H 0.1732 -0.1290 0.0069 0.0661 1.0000 Uiso .
H831 H 0.0316 -0.0479 0.0696 0.0671 1.0000 Uiso .
H841 H 0.0834 0.0516 0.1324 0.0497 1.0000 Uiso .
H861 H 0.1024 0.0777 0.2624 0.0488 1.0000 Uiso .
H871 H -0.0622 0.1535 0.3083 0.0565 1.0000 Uiso .
H881 H -0.0886 0.2810 0.2542 0.0559 1.0000 Uiso .
H891 H 0.0519 0.3344 0.1559 0.0540 1.0000 Uiso .
H901 H 0.2171 0.2597 0.1085 0.0459 1.0000 Uiso .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.02784(14) 0.03854(15) 0.03175(14) -0.00235(10) -0.00536(10) -0.00806(10)
S1 0.0392(4) 0.0315(4) 0.0398(4) 0.0008(3) -0.0085(4) -0.0043(3)
C1 0.052(2) 0.0350(18) 0.0351(18) -0.0005(14) -0.0143(16) -0.0105(15)
C2 0.057(2) 0.042(2) 0.047(2) 0.0019(17) -0.0231(19) -0.0078(17)
C3 0.071(3) 0.047(2) 0.043(2) 0.0060(18) -0.024(2) -0.002(2)
C4 0.070(3) 0.050(2) 0.0331(19) 0.0012(16) -0.0106(18) -0.001(2)
C5 0.055(2) 0.067(3) 0.035(2) 0.0016(18) -0.0048(18) 0.003(2)
C6 0.055(2) 0.043(2) 0.0274(16) -0.0043(14) -0.0100(15) 0.0031(17)
C7 0.060(3) 0.090(4) 0.030(2) -0.004(2) -0.0108(19) 0.019(3)
C8 0.055(3) 0.075(3) 0.067(3) 0.018(3) -0.028(2) -0.007(2)
C9 0.085(4) 0.091(4) 0.037(2) 0.008(2) -0.001(2) 0.014(3)
S2 0.0491(5) 0.0382(5) 0.0337(4) -0.0018(3) -0.0008(4) 0.0038(4)
C10 0.056(2) 0.045(2) 0.0304(17) -0.0049(15) -0.0009(16) 0.0014(17)
C11 0.068(3) 0.046(2) 0.041(2) -0.0089(17) -0.0112(19) -0.0018(19)
C12 0.089(4) 0.062(3) 0.036(2) -0.0024(19) -0.014(2) -0.004(3)
C13 0.077(3) 0.082(4) 0.034(2) 0.001(2) 0.005(2) -0.004(3)
C14 0.065(3) 0.096(4) 0.044(3) 0.002(3) 0.006(2) 0.006(3)
C15 0.060(3) 0.062(3) 0.045(2) 0.001(2) -0.001(2) 0.006(2)
C16 0.067(3) 0.062(3) 0.046(2) -0.010(2) -0.020(2) 0.000(2)
C17 0.098(5) 0.135(6) 0.043(3) 0.002(3) 0.011(3) -0.007(4)
C18 0.054(3) 0.089(4) 0.055(3) 0.006(3) 0.000(2) 0.016(3)
S3 0.0333(5) 0.0723(7) 0.0457(5) -0.0042(5) -0.0109(4) -0.0172(4)
C19 0.0316(16) 0.045(2) 0.0320(17) -0.0045(14) -0.0101(13) -0.0064(14)
C20 0.0360(18) 0.045(2) 0.0390(19) -0.0139(16) -0.0126(14) 0.0041(15)
C21 0.044(2) 0.0348(18) 0.048(2) -0.0015(15) -0.0183(16) -0.0045(15)
C22 0.0339(19) 0.043(2) 0.072(3) 0.0092(19) -0.0154(18) -0.0102(15)
C23 0.0347(18) 0.0388(19) 0.066(3) 0.0010(18) -0.0163(18) 0.0049(15)
C24 0.045(2) 0.0358(18) 0.0408(19) 0.0027(15) -0.0188(16) -0.0046(15)
C25 0.051(2) 0.074(3) 0.082(4) -0.043(3) -0.023(2) 0.023(2)
C26 0.035(2) 0.062(3) 0.175(7) 0.006(4) -0.019(3) -0.015(2)
C27 0.064(3) 0.035(2) 0.068(3) 0.0086(19) -0.033(2) -0.0020(18)
P1 0.0262(4) 0.0290(4) 0.0278(4) 0.0009(3) -0.0059(3) -0.0050(3)
C28 0.0284(15) 0.0353(16) 0.0285(15) 0.0000(12) -0.0055(12) -0.0062(12)
C29 0.0395(19) 0.044(2) 0.0337(17) 0.0026(14) -0.0055(14) 0.0032(15)
C30 0.041(2) 0.050(2) 0.045(2) 0.0006(17) -0.0127(16) 0.0090(16)
C31 0.051(2) 0.049(2) 0.043(2) 0.0056(17) -0.0216(17) -0.0008(17)
C32 0.054(2) 0.046(2) 0.0286(16) 0.0005(14) -0.0103(15) -0.0030(17)
C33 0.0417(19) 0.0419(19) 0.0306(17) 0.0001(14) -0.0066(14) -0.0014(15)
C34 0.0351(17) 0.0295(16) 0.0310(16) 0.0008(13) -0.0064(13) -0.0021(13)
C35 0.045(2) 0.042(2) 0.0400(19) -0.0075(16) -0.0062(16) -0.0066(16)
C36 0.065(3) 0.040(2) 0.0338(19) -0.0066(16) -0.0046(17) -0.0038(18)
C37 0.061(3) 0.067(3) 0.057(3) -0.025(2) -0.008(2) 0.017(2)
C38 0.039(3) 0.128(6) 0.128(6) -0.082(5) -0.008(3) 0.013(3)
C39 0.034(2) 0.079(3) 0.094(4) -0.050(3) -0.003(2) -0.001(2)
C40 0.0271(15) 0.0287(16) 0.0328(16) -0.0035(13) -0.0039(12) -0.0027(12)
C41 0.0418(19) 0.0388(19) 0.046(2) 0.0019(16) -0.0192(16) -0.0132(15)
C42 0.048(2) 0.053(2) 0.056(2) -0.0005(19) -0.0254(19) -0.0092(18)
C43 0.045(2) 0.047(2) 0.057(2) -0.0124(18) -0.0169(18) -0.0130(17)
C44 0.057(2) 0.037(2) 0.062(3) -0.0034(18) -0.019(2) -0.0167(17)
C45 0.050(2) 0.0343(19) 0.047(2) 0.0008(16) -0.0169(17) -0.0115(15)
Ru2 0.03368(14) 0.03070(14) 0.03184(14) -0.00455(10) -0.01093(10) 0.00318(10)
S4 0.0381(4) 0.0349(4) 0.0349(4) 0.0044(3) -0.0112(3) -0.0023(3)
C46 0.0381(18) 0.045(2) 0.0325(17) 0.0070(15) -0.0045(14) 0.0060(15)
C47 0.039(2) 0.067(3) 0.048(2) 0.014(2) -0.0094(17) -0.0032(18)
C48 0.042(2) 0.081(3) 0.038(2) 0.016(2) -0.0027(17) -0.004(2)
C49 0.049(2) 0.078(3) 0.0340(19) 0.0115(19) -0.0064(17) 0.002(2)
C50 0.046(2) 0.074(3) 0.0337(19) -0.0019(19) -0.0087(16) -0.004(2)
C51 0.044(2) 0.044(2) 0.0313(17) 0.0022(15) -0.0045(15) 0.0003(16)
C52 0.052(2) 0.053(2) 0.0305(18) -0.0053(16) -0.0035(16) -0.0162(19)
C53 0.045(2) 0.099(4) 0.054(3) 0.014(3) -0.009(2) -0.014(2)
C54 0.061(3) 0.134(6) 0.040(2) 0.007(3) -0.010(2) -0.006(3)
S5 0.0629(6) 0.0347(4) 0.0346(4) -0.0057(3) -0.0141(4) 0.0046(4)
C55 0.076(3) 0.040(2) 0.0332(18) -0.0096(15) -0.0141(18) 0.0139(19)
C56 0.072(3) 0.055(3) 0.038(2) -0.0119(18) -0.008(2) 0.015(2)
C57 0.084(4) 0.070(3) 0.035(2) -0.008(2) -0.002(2) 0.015(3)
C58 0.099(4) 0.078(4) 0.042(2) -0.011(2) -0.019(3) 0.018(3)
C59 0.093(4) 0.073(3) 0.049(3) -0.017(2) -0.026(3) 0.007(3)
C60 0.085(3) 0.050(2) 0.041(2) -0.0097(18) -0.022(2) 0.005(2)
C61 0.066(3) 0.074(3) 0.045(2) -0.008(2) 0.003(2) 0.011(2)
C62 0.131(6) 0.118(6) 0.042(3) -0.023(3) -0.026(3) 0.021(5)
C63 0.084(4) 0.075(4) 0.055(3) -0.005(2) -0.027(3) -0.018(3)
S6 0.0356(4) 0.0488(5) 0.0445(5) -0.0072(4) -0.0152(4) 0.0051(4)
C64 0.0308(16) 0.0433(19) 0.0334(17) -0.0078(14) -0.0078(13) 0.0023(14)
C65 0.0334(17) 0.045(2) 0.043(2) -0.0156(16) -0.0093(15) 0.0051(14)
C66 0.0385(19) 0.043(2) 0.043(2) -0.0093(16) -0.0043(15) 0.0086(15)
C67 0.0350(19) 0.062(3) 0.046(2) -0.0026(18) -0.0121(16) 0.0069(17)
C68 0.0294(18) 0.066(3) 0.051(2) -0.0003(19) -0.0086(16) -0.0112(17)
C69 0.0382(19) 0.044(2) 0.0399(19) 0.0006(16) -0.0061(15) -0.0057(15)
C70 0.057(3) 0.039(2) 0.103(4) -0.022(2) -0.034(3) -0.0033(19)
C71 0.047(3) 0.091(4) 0.097(4) 0.011(3) -0.033(3) 0.005(3)
C72 0.050(2) 0.056(3) 0.066(3) 0.009(2) -0.016(2) -0.018(2)
P104 0.0306(4) 0.0277(4) 0.0277(4) 0.0013(3) -0.0070(3) -0.0006(3)
C73 0.0361(17) 0.0286(15) 0.0319(16) -0.0003(12) -0.0077(13) 0.0022(13)
C74 0.053(2) 0.0389(19) 0.0374(18) 0.0035(15) -0.0129(16) -0.0113(16)
C75 0.053(2) 0.043(2) 0.051(2) 0.0044(17) -0.0084(19) -0.0127(18)
C76 0.061(3) 0.042(2) 0.041(2) 0.0112(17) 0.0062(18) -0.0019(18)
C77 0.075(3) 0.047(2) 0.0303(18) 0.0066(16) -0.0111(18) 0.002(2)
C78 0.049(2) 0.0402(19) 0.0337(18) 0.0003(15) -0.0108(15) 0.0021(16)
C79 0.0415(18) 0.0274(16) 0.0330(17) 0.0008(13) -0.0139(14) -0.0015(13)
C80 0.048(2) 0.0330(18) 0.044(2) -0.0054(15) -0.0168(16) 0.0054(15)
C81 0.069(3) 0.037(2) 0.046(2) -0.0091(17) -0.019(2) 0.0062(18)
C82 0.077(3) 0.034(2) 0.054(2) -0.0060(17) -0.031(2) -0.0081(19)
C83 0.053(2) 0.047(2) 0.068(3) -0.008(2) -0.029(2) -0.0074(18)
C84 0.0375(18) 0.0390(19) 0.048(2) -0.0068(16) -0.0112(16) -0.0020(14)
C85 0.0364(17) 0.0323(17) 0.0343(17) -0.0054(13) -0.0106(14) 0.0011(13)
C86 0.0333(18) 0.043(2) 0.045(2) 0.0044(16) -0.0036(15) 0.0023(15)
C87 0.0378(19) 0.057(2) 0.046(2) -0.0023(18) -0.0050(16) 0.0052(17)
C88 0.044(2) 0.044(2) 0.051(2) -0.0135(17) -0.0134(17) 0.0112(16)
C89 0.056(2) 0.0320(18) 0.047(2) -0.0087(16) -0.0124(18) 0.0115(16)
C90 0.045(2) 0.0338(18) 0.0358(18) -0.0040(14) -0.0096(15) 0.0021(14)
_refine_ls_extinction_method     None

loop_
_oxford_twin_element_scale_factors
0.7665(15)0.2335(15)

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S1 . 2.2204(10) yes
Ru1 . C7 . 2.343(6) yes
Ru1 . S2 . 2.2291(10) yes
Ru1 . S3 . 2.2429(11) yes
Ru1 . P1 . 2.3497(8) yes
S1 . C1 . 1.777(4) yes
C1 . C2 . 1.411(6) yes
C1 . C6 . 1.369(6) yes
C2 . C3 . 1.393(6) yes
C2 . C8 . 1.502(7) yes
C3 . C4 . 1.393(7) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.380(6) yes
C4 . C9 . 1.520(6) yes
C5 . C6 . 1.402(6) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.500(6) yes
C7 . H1 . 1.01(6) no
C7 . H2 . 0.78(5) no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
S2 . C10 . 1.778(4) yes
C10 . C11 . 1.409(6) yes
C10 . C15 . 1.405(6) yes
C11 . C12 . 1.402(6) yes
C11 . C16 . 1.506(7) yes
C12 . C13 . 1.382(8) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.380(8) yes
C13 . C17 . 1.537(7) yes
C14 . C15 . 1.391(6) yes
C14 . H141 . 1.000 no
C15 . C18 . 1.499(7) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
S3 . C19 . 1.777(3) yes
C19 . C20 . 1.409(5) yes
C19 . C24 . 1.395(5) yes
C20 . C21 . 1.381(5) yes
C20 . C25 . 1.510(6) yes
C21 . C22 . 1.383(6) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.385(6) yes
C22 . C26 . 1.514(6) yes
C23 . C24 . 1.390(5) yes
C23 . H231 . 1.000 no
C24 . C27 . 1.507(6) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
P1 . C28 . 1.830(3) yes
P1 . C34 . 1.826(4) yes
P1 . C40 . 1.826(3) yes
C28 . C29 . 1.393(5) yes
C28 . C33 . 1.391(5) yes
C29 . C30 . 1.382(5) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.388(6) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.381(6) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.390(5) yes
C32 . H321 . 1.000 no
C33 . H331 . 1.000 no
C34 . C35 . 1.383(5) yes
C34 . C39 . 1.375(5) yes
C35 . C36 . 1.397(6) yes
C35 . H351 . 1.000 no
C36 . C37 . 1.371(7) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.373(8) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.398(7) yes
C38 . H381 . 1.000 no
C39 . H391 . 1.000 no
C40 . C41 . 1.386(5) yes
C40 . C45 . 1.401(5) yes
C41 . C42 . 1.393(5) yes
C41 . H411 . 1.000 no
C42 . C43 . 1.390(6) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.364(6) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.386(5) yes
C44 . H441 . 1.000 no
C45 . H451 . 1.000 no
Ru2 . S4 . 2.2010(9) yes
Ru2 . C52 . 2.238(4) yes
Ru2 . S5 . 2.2269(9) yes
Ru2 . S6 . 2.2282(10) yes
Ru2 . P104 . 2.3872(9) yes
S4 . C46 . 1.780(4) yes
C46 . C47 . 1.408(5) yes
C46 . C51 . 1.385(6) yes
C47 . C48 . 1.396(6) yes
C47 . C53 . 1.505(7) yes
C48 . C49 . 1.390(7) yes
C48 . H481 . 1.000 no
C49 . C50 . 1.389(6) yes
C49 . C54 . 1.517(6) yes
C50 . C51 . 1.401(5) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.491(5) yes
C52 . H3 . 0.97(5) no
C52 . H4 . 1.01(5) no
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C53 . H533 . 1.000 no
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C54 . H543 . 1.000 no
S5 . C55 . 1.784(4) yes
C55 . C56 . 1.409(7) yes
C55 . C60 . 1.403(7) yes
C56 . C57 . 1.398(6) yes
C56 . C61 . 1.510(8) yes
C57 . C58 . 1.387(9) yes
C57 . H571 . 1.000 no
C58 . C59 . 1.375(9) yes
C58 . C62 . 1.534(7) yes
C59 . C60 . 1.397(7) yes
C59 . H591 . 1.000 no
C60 . C63 . 1.501(8) yes
C61 . H611 . 1.000 no
C61 . H612 . 1.000 no
C61 . H613 . 1.000 no
C62 . H621 . 1.000 no
C62 . H622 . 1.000 no
C62 . H623 . 1.000 no
C63 . H631 . 1.000 no
C63 . H632 . 1.000 no
C63 . H633 . 1.000 no
S6 . C64 . 1.772(4) yes
C64 . C65 . 1.414(6) yes
C64 . C69 . 1.405(5) yes
C65 . C66 . 1.383(5) yes
C65 . C70 . 1.509(6) yes
C66 . C67 . 1.388(6) yes
C66 . H661 . 1.000 no
C67 . C68 . 1.392(6) yes
C67 . C71 . 1.501(6) yes
C68 . C69 . 1.403(6) yes
C68 . H681 . 1.000 no
C69 . C72 . 1.504(6) yes
C70 . H701 . 1.000 no
C70 . H702 . 1.000 no
C70 . H703 . 1.000 no
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C71 . H713 . 1.000 no
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C72 . H723 . 1.000 no
P104 . C73 . 1.832(3) yes
P104 . C79 . 1.834(3) yes
P104 . C85 . 1.832(4) yes
C73 . C74 . 1.392(5) yes
C73 . C78 . 1.388(5) yes
C74 . C75 . 1.394(5) yes
C74 . H741 . 1.000 no
C75 . C76 . 1.373(6) yes
C75 . H751 . 1.000 no
C76 . C77 . 1.377(7) yes
C76 . H761 . 1.000 no
C77 . C78 . 1.397(6) yes
C77 . H771 . 1.000 no
C78 . H781 . 1.000 no
C79 . C80 . 1.404(5) yes
C79 . C84 . 1.387(5) yes
C80 . C81 . 1.386(6) yes
C80 . H801 . 1.000 no
C81 . C82 . 1.393(7) yes
C81 . H811 . 1.000 no
C82 . C83 . 1.372(7) yes
C82 . H821 . 1.000 no
C83 . C84 . 1.398(6) yes
C83 . H831 . 1.000 no
C84 . H841 . 1.000 no
C85 . C86 . 1.400(5) yes
C85 . C90 . 1.394(5) yes
C86 . C87 . 1.393(5) yes
C86 . H861 . 1.000 no
C87 . C88 . 1.381(6) yes
C87 . H871 . 1.000 no
C88 . C89 . 1.378(6) yes
C88 . H881 . 1.000 no
C89 . C90 . 1.396(5) yes
C89 . H891 . 1.000 no
C90 . H901 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ru1 . C7 . 80.69(13) yes
S1 . Ru1 . S2 . 108.25(4) yes
C7 . Ru1 . S2 . 95.32(15) yes
S1 . Ru1 . S3 . 127.98(4) yes
C7 . Ru1 . S3 . 93.83(12) yes
S2 . Ru1 . S3 . 123.77(4) yes
S1 . Ru1 . P1 . 92.37(3) yes
C7 . Ru1 . P1 . 171.75(14) yes
S2 . Ru1 . P1 . 91.07(3) yes
S3 . Ru1 . P1 . 86.91(3) yes
Ru1 . S1 . C1 . 105.78(14) yes
S1 . C1 . C2 . 119.6(3) yes
S1 . C1 . C6 . 117.9(3) yes
C2 . C1 . C6 . 122.4(4) yes
C1 . C2 . C3 . 116.6(4) yes
C1 . C2 . C8 . 122.1(4) yes
C3 . C2 . C8 . 121.3(4) yes
C2 . C3 . C4 . 122.6(4) yes
C2 . C3 . H31 . 118.687 no
C4 . C3 . H31 . 118.687 no
C3 . C4 . C5 . 118.1(4) yes
C3 . C4 . C9 . 121.0(4) yes
C5 . C4 . C9 . 120.9(4) yes
C4 . C5 . C6 . 121.7(4) yes
C4 . C5 . H51 . 119.165 no
C6 . C5 . H51 . 119.164 no
C1 . C6 . C5 . 118.4(4) yes
C1 . C6 . C7 . 119.5(4) yes
C5 . C6 . C7 . 122.1(4) yes
Ru1 . C7 . C6 . 109.9(3) yes
Ru1 . C7 . H1 . 90(3) no
C6 . C7 . H1 . 114(3) no
Ru1 . C7 . H2 . 86(4) no
C6 . C7 . H2 . 114(4) no
H1 . C7 . H2 . 130(5) no
C2 . C8 . H81 . 109.467 no
C2 . C8 . H82 . 109.467 no
H81 . C8 . H82 . 109.475 no
C2 . C8 . H83 . 109.467 no
H81 . C8 . H83 . 109.475 no
H82 . C8 . H83 . 109.476 no
C4 . C9 . H91 . 109.466 no
C4 . C9 . H92 . 109.467 no
H91 . C9 . H92 . 109.476 no
C4 . C9 . H93 . 109.466 no
H91 . C9 . H93 . 109.475 no
H92 . C9 . H93 . 109.476 no
Ru1 . S2 . C10 . 112.48(14) yes
S2 . C10 . C11 . 117.8(3) yes
S2 . C10 . C15 . 121.4(3) yes
C11 . C10 . C15 . 120.8(4) yes
C10 . C11 . C12 . 118.2(4) yes
C10 . C11 . C16 . 122.2(4) yes
C12 . C11 . C16 . 119.6(4) yes
C11 . C12 . C13 . 121.5(5) yes
C11 . C12 . H121 . 119.251 no
C13 . C12 . H121 . 119.251 no
C12 . C13 . C14 . 119.1(4) yes
C12 . C13 . C17 . 119.8(5) yes
C14 . C13 . C17 . 121.0(5) yes
C13 . C14 . C15 . 122.0(5) yes
C13 . C14 . H141 . 119.014 no
C15 . C14 . H141 . 119.014 no
C10 . C15 . C14 . 118.4(5) yes
C10 . C15 . C18 . 122.2(4) yes
C14 . C15 . C18 . 119.4(5) yes
C11 . C16 . H161 . 109.467 no
C11 . C16 . H162 . 109.467 no
H161 . C16 . H162 . 109.476 no
C11 . C16 . H163 . 109.466 no
H161 . C16 . H163 . 109.475 no
H162 . C16 . H163 . 109.476 no
C13 . C17 . H171 . 109.467 no
C13 . C17 . H172 . 109.467 no
H171 . C17 . H172 . 109.476 no
C13 . C17 . H173 . 109.467 no
H171 . C17 . H173 . 109.476 no
H172 . C17 . H173 . 109.476 no
C15 . C18 . H181 . 109.467 no
C15 . C18 . H182 . 109.467 no
H181 . C18 . H182 . 109.476 no
C15 . C18 . H183 . 109.467 no
H181 . C18 . H183 . 109.475 no
H182 . C18 . H183 . 109.476 no
Ru1 . S3 . C19 . 114.91(13) yes
S3 . C19 . C20 . 120.1(3) yes
S3 . C19 . C24 . 119.1(3) yes
C20 . C19 . C24 . 120.7(3) yes
C19 . C20 . C21 . 117.8(3) yes
C19 . C20 . C25 . 122.3(4) yes
C21 . C20 . C25 . 119.9(4) yes
C20 . C21 . C22 . 123.1(4) yes
C20 . C21 . H211 . 118.434 no
C22 . C21 . H211 . 118.434 no
C21 . C22 . C23 . 117.6(3) yes
C21 . C22 . C26 . 120.7(4) yes
C23 . C22 . C26 . 121.6(4) yes
C22 . C23 . C24 . 122.1(4) yes
C22 . C23 . H231 . 118.958 no
C24 . C23 . H231 . 118.958 no
C19 . C24 . C23 . 118.7(3) yes
C19 . C24 . C27 . 120.6(3) yes
C23 . C24 . C27 . 120.6(4) yes
C20 . C25 . H251 . 109.466 no
C20 . C25 . H252 . 109.467 no
H251 . C25 . H252 . 109.476 no
C20 . C25 . H253 . 109.467 no
H251 . C25 . H253 . 109.475 no
H252 . C25 . H253 . 109.476 no
C22 . C26 . H261 . 109.466 no
C22 . C26 . H262 . 109.466 no
H261 . C26 . H262 . 109.475 no
C22 . C26 . H263 . 109.467 no
H261 . C26 . H263 . 109.476 no
H262 . C26 . H263 . 109.476 no
C24 . C27 . H271 . 109.466 no
C24 . C27 . H272 . 109.467 no
H271 . C27 . H272 . 109.476 no
C24 . C27 . H273 . 109.467 no
H271 . C27 . H273 . 109.476 no
H272 . C27 . H273 . 109.476 no
Ru1 . P1 . C28 . 115.24(10) yes
Ru1 . P1 . C34 . 114.11(11) yes
C28 . P1 . C34 . 103.70(15) yes
Ru1 . P1 . C40 . 115.44(11) yes
C28 . P1 . C40 . 103.55(15) yes
C34 . P1 . C40 . 103.26(15) yes
P1 . C28 . C29 . 118.3(2) yes
P1 . C28 . C33 . 122.9(3) yes
C29 . C28 . C33 . 118.8(3) yes
C28 . C29 . C30 . 121.0(3) yes
C28 . C29 . H291 . 119.497 no
C30 . C29 . H291 . 119.497 no
C29 . C30 . C31 . 119.7(4) yes
C29 . C30 . H301 . 120.162 no
C31 . C30 . H301 . 120.162 no
C30 . C31 . C32 . 120.0(4) yes
C30 . C31 . H311 . 119.994 no
C32 . C31 . H311 . 119.994 no
C31 . C32 . C33 . 120.2(3) yes
C31 . C32 . H321 . 119.888 no
C33 . C32 . H321 . 119.888 no
C28 . C33 . C32 . 120.3(3) yes
C28 . C33 . H331 . 119.860 no
C32 . C33 . H331 . 119.860 no
P1 . C34 . C35 . 120.5(3) yes
P1 . C34 . C39 . 121.5(3) yes
C35 . C34 . C39 . 118.1(4) yes
C34 . C35 . C36 . 121.7(4) yes
C34 . C35 . H351 . 119.128 no
C36 . C35 . H351 . 119.127 no
C35 . C36 . C37 . 119.2(4) yes
C35 . C36 . H361 . 120.376 no
C37 . C36 . H361 . 120.376 no
C36 . C37 . C38 . 119.9(4) yes
C36 . C37 . H371 . 120.061 no
C38 . C37 . H371 . 120.061 no
C37 . C38 . C39 . 120.5(5) yes
C37 . C38 . H381 . 119.763 no
C39 . C38 . H381 . 119.763 no
C34 . C39 . C38 . 120.6(4) yes
C34 . C39 . H391 . 119.716 no
C38 . C39 . H391 . 119.716 no
P1 . C40 . C41 . 118.9(2) yes
P1 . C40 . C45 . 122.8(3) yes
C41 . C40 . C45 . 118.3(3) yes
C40 . C41 . C42 . 121.1(3) yes
C40 . C41 . H411 . 119.435 no
C42 . C41 . H411 . 119.435 no
C41 . C42 . C43 . 119.5(4) yes
C41 . C42 . H421 . 120.271 no
C43 . C42 . H421 . 120.271 no
C42 . C43 . C44 . 120.0(4) yes
C42 . C43 . H431 . 120.005 no
C44 . C43 . H431 . 120.005 no
C43 . C44 . C45 . 120.9(4) yes
C43 . C44 . H441 . 119.574 no
C45 . C44 . H441 . 119.574 no
C40 . C45 . C44 . 120.3(4) yes
C40 . C45 . H451 . 119.851 no
C44 . C45 . H451 . 119.851 no
S4 . Ru2 . C52 . 82.13(10) yes
S4 . Ru2 . S5 . 111.14(4) yes
C52 . Ru2 . S5 . 92.70(12) yes
S4 . Ru2 . S6 . 121.56(4) yes
C52 . Ru2 . S6 . 94.37(11) yes
S5 . Ru2 . S6 . 127.30(4) yes
S4 . Ru2 . P104 . 92.73(3) yes
C52 . Ru2 . P104 . 174.83(10) yes
S5 . Ru2 . P104 . 89.64(3) yes
S6 . Ru2 . P104 . 87.86(3) yes
Ru2 . S4 . C46 . 104.76(13) yes
S4 . C46 . C47 . 120.2(3) yes
S4 . C46 . C51 . 116.9(3) yes
C47 . C46 . C51 . 122.4(4) yes
C46 . C47 . C48 . 117.1(4) yes
C46 . C47 . C53 . 121.9(4) yes
C48 . C47 . C53 . 120.9(4) yes
C47 . C48 . C49 . 122.4(4) yes
C47 . C48 . H481 . 118.799 no
C49 . C48 . H481 . 118.798 no
C48 . C49 . C50 . 118.2(4) yes
C48 . C49 . C54 . 119.8(4) yes
C50 . C49 . C54 . 121.9(5) yes
C49 . C50 . C51 . 121.8(4) yes
C49 . C50 . H501 . 119.096 no
C51 . C50 . H501 . 119.096 no
C46 . C51 . C50 . 118.0(3) yes
C46 . C51 . C52 . 118.1(3) yes
C50 . C51 . C52 . 123.9(4) yes
Ru2 . C52 . C51 . 111.5(3) yes
Ru2 . C52 . H3 . 90(3) no
C51 . C52 . H3 . 119(3) no
Ru2 . C52 . H4 . 97(3) no
C51 . C52 . H4 . 110(3) no
H3 . C52 . H4 . 123(4) no
C47 . C53 . H531 . 109.466 no
C47 . C53 . H532 . 109.467 no
H531 . C53 . H532 . 109.476 no
C47 . C53 . H533 . 109.466 no
H531 . C53 . H533 . 109.476 no
H532 . C53 . H533 . 109.476 no
C49 . C54 . H541 . 109.467 no
C49 . C54 . H542 . 109.467 no
H541 . C54 . H542 . 109.476 no
C49 . C54 . H543 . 109.466 no
H541 . C54 . H543 . 109.476 no
H542 . C54 . H543 . 109.476 no
Ru2 . S5 . C55 . 114.67(14) yes
S5 . C55 . C56 . 117.9(4) yes
S5 . C55 . C60 . 120.8(3) yes
C56 . C55 . C60 . 121.3(4) yes
C55 . C56 . C57 . 117.5(5) yes
C55 . C56 . C61 . 123.0(4) yes
C57 . C56 . C61 . 119.5(5) yes
C56 . C57 . C58 . 122.2(5) yes
C56 . C57 . H571 . 118.878 no
C58 . C57 . H571 . 118.878 no
C57 . C58 . C59 . 118.7(5) yes
C57 . C58 . C62 . 119.9(6) yes
C59 . C58 . C62 . 121.4(6) yes
C58 . C59 . C60 . 122.1(6) yes
C58 . C59 . H591 . 118.944 no
C60 . C59 . H591 . 118.944 no
C55 . C60 . C59 . 118.1(5) yes
C55 . C60 . C63 . 122.0(4) yes
C59 . C60 . C63 . 119.9(5) yes
C56 . C61 . H611 . 109.467 no
C56 . C61 . H612 . 109.467 no
H611 . C61 . H612 . 109.476 no
C56 . C61 . H613 . 109.467 no
H611 . C61 . H613 . 109.476 no
H612 . C61 . H613 . 109.476 no
C58 . C62 . H621 . 109.467 no
C58 . C62 . H622 . 109.467 no
H621 . C62 . H622 . 109.475 no
C58 . C62 . H623 . 109.467 no
H621 . C62 . H623 . 109.476 no
H622 . C62 . H623 . 109.476 no
C60 . C63 . H631 . 109.467 no
C60 . C63 . H632 . 109.467 no
H631 . C63 . H632 . 109.476 no
C60 . C63 . H633 . 109.467 no
H631 . C63 . H633 . 109.476 no
H632 . C63 . H633 . 109.476 no
Ru2 . S6 . C64 . 115.77(12) yes
S6 . C64 . C65 . 120.4(3) yes
S6 . C64 . C69 . 119.2(3) yes
C65 . C64 . C69 . 120.3(3) yes
C64 . C65 . C66 . 119.3(3) yes
C64 . C65 . C70 . 121.1(3) yes
C66 . C65 . C70 . 119.6(4) yes
C65 . C66 . C67 . 122.0(4) yes
C65 . C66 . H661 . 119.012 no
C67 . C66 . H661 . 119.012 no
C66 . C67 . C68 . 117.9(4) yes
C66 . C67 . C71 . 120.9(4) yes
C68 . C67 . C71 . 121.2(4) yes
C67 . C68 . C69 . 122.8(4) yes
C67 . C68 . H681 . 118.621 no
C69 . C68 . H681 . 118.621 no
C64 . C69 . C68 . 117.7(4) yes
C64 . C69 . C72 . 121.4(4) yes
C68 . C69 . C72 . 120.8(4) yes
C65 . C70 . H701 . 109.466 no
C65 . C70 . H702 . 109.467 no
H701 . C70 . H702 . 109.475 no
C65 . C70 . H703 . 109.467 no
H701 . C70 . H703 . 109.476 no
H702 . C70 . H703 . 109.476 no
C67 . C71 . H711 . 109.467 no
C67 . C71 . H712 . 109.466 no
H711 . C71 . H712 . 109.475 no
C67 . C71 . H713 . 109.467 no
H711 . C71 . H713 . 109.476 no
H712 . C71 . H713 . 109.476 no
C69 . C72 . H721 . 109.467 no
C69 . C72 . H722 . 109.467 no
H721 . C72 . H722 . 109.476 no
C69 . C72 . H723 . 109.467 no
H721 . C72 . H723 . 109.476 no
H722 . C72 . H723 . 109.476 no
Ru2 . P104 . C73 . 117.10(11) yes
Ru2 . P104 . C79 . 116.95(11) yes
C73 . P104 . C79 . 101.69(16) yes
Ru2 . P104 . C85 . 112.15(12) yes
C73 . P104 . C85 . 103.09(16) yes
C79 . P104 . C85 . 104.06(16) yes
P104 . C73 . C74 . 118.3(3) yes
P104 . C73 . C78 . 122.3(3) yes
C74 . C73 . C78 . 119.4(3) yes
C73 . C74 . C75 . 120.0(4) yes
C73 . C74 . H741 . 120.020 no
C75 . C74 . H741 . 120.020 no
C74 . C75 . C76 . 120.3(4) yes
C74 . C75 . H751 . 119.857 no
C76 . C75 . H751 . 119.858 no
C75 . C76 . C77 . 120.2(4) yes
C75 . C76 . H761 . 119.920 no
C77 . C76 . H761 . 119.920 no
C76 . C77 . C78 . 120.3(4) yes
C76 . C77 . H771 . 119.865 no
C78 . C77 . H771 . 119.865 no
C73 . C78 . C77 . 119.9(4) yes
C73 . C78 . H781 . 120.066 no
C77 . C78 . H781 . 120.066 no
P104 . C79 . C80 . 118.1(3) yes
P104 . C79 . C84 . 122.6(3) yes
C80 . C79 . C84 . 119.3(3) yes
C79 . C80 . C81 . 120.3(4) yes
C79 . C80 . H801 . 119.873 no
C81 . C80 . H801 . 119.873 no
C80 . C81 . C82 . 119.7(4) yes
C80 . C81 . H811 . 120.156 no
C82 . C81 . H811 . 120.156 no
C81 . C82 . C83 . 120.5(4) yes
C81 . C82 . H821 . 119.754 no
C83 . C82 . H821 . 119.754 no
C82 . C83 . C84 . 120.2(4) yes
C82 . C83 . H831 . 119.920 no
C84 . C83 . H831 . 119.919 no
C79 . C84 . C83 . 120.1(4) yes
C79 . C84 . H841 . 119.949 no
C83 . C84 . H841 . 119.950 no
P104 . C85 . C86 . 118.1(3) yes
P104 . C85 . C90 . 122.9(3) yes
C86 . C85 . C90 . 118.9(3) yes
C85 . C86 . C87 . 120.4(4) yes
C85 . C86 . H861 . 119.824 no
C87 . C86 . H861 . 119.824 no
C86 . C87 . C88 . 120.4(4) yes
C86 . C87 . H871 . 119.810 no
C88 . C87 . H871 . 119.810 no
C87 . C88 . C89 . 119.6(4) yes
C87 . C88 . H881 . 120.214 no
C89 . C88 . H881 . 120.214 no
C88 . C89 . C90 . 120.9(4) yes
C88 . C89 . H891 . 119.531 no
C90 . C89 . H891 . 119.531 no
C85 . C90 . C89 . 119.9(3) yes
C85 . C90 . H901 . 120.071 no
C89 . C90 . H901 . 120.071 no

# Attachment '2.cif'

data_cpd2
_database_code_depnum_ccdc_archive 'CCDC 257072'
#=============================================================
# Diffractometer details
#=============================================================
_diffrn_measurement_device_type  
;
Nonius KappaCCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction        
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
#=============================================================
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          ?
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;
Geometric restraints were applied to the disordered solvent molecule.
The C=O bond lengths were restrained to 1.21(2) \%A , the C-C bond
lengths to 1.51(2) \%A and the O=C-C and C-C-C angles to 180\%.

The carbene hydrogen atom H1 was located in a difference Fourier
map and its coordinates and isotropic displacement parameter subsequently
refined. All hydrogen atoms were postioned geometrically. The preferred
orientations of the methyl H atoms were identified by examination of
a difference Fourier map. This suggested that those ortho to a sulfur
substituent adopted an orientation with one C-H bond trans to the S atom
and their hydrogens were positioned accordingly. The methyl groups in the
para positions appeared to be disordered and their hydrogen atoms were
positioned assuming an arbitrary orientation.

;

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

_cell_length_a                   11.6056(2)
_cell_angle_alpha                80.9584(8)
_cell_length_b                   13.4790(2)
_cell_angle_beta                 75.9086(8)
_cell_length_c                   16.3892(3)
_cell_angle_gamma                81.6204(8)
_cell_volume                     2440.24(7)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676
94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            2
_chemical_formula_sum            ' C57 H56 O P2 Ru S2 '
_chemical_formula_moiety         ' C54 H50 P2 Ru S2, C3 H6 O '
_chemical_compound_source        
;
synthesis as described
;
_chemical_formula_weight         984.22

_cell_measurement_reflns_used    42120
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       ' fragment '
_exptl_crystal_colour            ' dark brown '
_exptl_crystal_size_min          0.14
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.26

_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.512

_diffrn_measurement_method       \w

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.93

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            42120
_reflns_number_total             11062
_diffrn_reflns_av_R_equivalents  0.067

_diffrn_reflns_theta_min         5.134
_diffrn_reflns_theta_max         27.454
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.454
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              15
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_refine_diff_density_min         -0.86
_refine_diff_density_max         0.68

_refine_ls_number_reflns         6861
_refine_ls_number_restraints     12
_refine_ls_number_parameters     569

#_refine_ls_R_factor_ref 0.0354
_refine_ls_wR_factor_ref         0.0384
_refine_ls_goodness_of_fit_ref   1.1137

#_reflns_number_all 11062
_refine_ls_R_factor_all          0.0735
_refine_ls_wR_factor_all         0.0672

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                6861
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_gt          0.0384

_refine_ls_shift/su_max          0.039566
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.324 0.0628 0.133
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_refinement_disorder_group
Ru1 Ru 0.02147(2) 0.265508(19) 0.270913(16) 0.0171 1.0000 Uani . . .
S1 S 0.22343(7) 0.20092(6) 0.28105(5) 0.0209 1.0000 Uani . . .
C1 C 0.2050(3) 0.2026(2) 0.38884(19) 0.0196 1.0000 Uani . . .
C2 C 0.2946(3) 0.1606(2) 0.4333(2) 0.0254 1.0000 Uani . . .
C3 C 0.2663(3) 0.1555(3) 0.5206(2) 0.0285 1.0000 Uani . . .
C4 C 0.1535(3) 0.1917(3) 0.5673(2) 0.0280 1.0000 Uani . . .
C5 C 0.0679(3) 0.2363(2) 0.5233(2) 0.0243 1.0000 Uani . . .
C6 C 0.0923(3) 0.2415(2) 0.43365(19) 0.0205 1.0000 Uani . . .
C7 C 0.0021(3) 0.2787(2) 0.38682(19) 0.0206 1.0000 Uani . . .
C8 C 0.4152(3) 0.1170(3) 0.3863(2) 0.0344 1.0000 Uani . . .
C9 C 0.1236(4) 0.1761(3) 0.6634(2) 0.0386 1.0000 Uani . . .
S2 S -0.01909(7) 0.11987(6) 0.23383(5) 0.0233 1.0000 Uani . . .
C10 C 0.0947(3) 0.0150(2) 0.2288(2) 0.0233 1.0000 Uani . . .
C11 C 0.1469(3) -0.0180(3) 0.1491(2) 0.0297 1.0000 Uani . . .
C12 C 0.2255(4) -0.1067(3) 0.1460(2) 0.0380 1.0000 Uani . . .
C13 C 0.2548(3) -0.1625(3) 0.2175(3) 0.0386 1.0000 Uani . . .
C14 C 0.2021(3) -0.1290(3) 0.2955(2) 0.0340 1.0000 Uani . . .
C15 C 0.1214(3) -0.0420(2) 0.3030(2) 0.0262 1.0000 Uani . . .
C16 C 0.1173(4) 0.0390(3) 0.0686(2) 0.0443 1.0000 Uani . . .
C17 C 0.3428(5) -0.2575(3) 0.2118(4) 0.0621 1.0000 Uani . . .
C18 C 0.0620(3) -0.0128(3) 0.3894(2) 0.0284 1.0000 Uani . . .
P1 P -0.18207(7) 0.32164(6) 0.28131(5) 0.0177 1.0000 Uani . . .
C19 C -0.2342(3) 0.4558(2) 0.28912(19) 0.0203 1.0000 Uani . . .
C20 C -0.2962(3) 0.5170(2) 0.2337(2) 0.0242 1.0000 Uani . . .
C21 C -0.3373(3) 0.6168(3) 0.2461(2) 0.0297 1.0000 Uani . . .
C22 C -0.3186(3) 0.6566(2) 0.3138(2) 0.0282 1.0000 Uani . . .
C23 C -0.2554(3) 0.5969(3) 0.3692(2) 0.0287 1.0000 Uani . . .
C24 C -0.2135(3) 0.4980(3) 0.3565(2) 0.0270 1.0000 Uani . . .
C25 C -0.2775(3) 0.2655(2) 0.38088(18) 0.0209 1.0000 Uani . . .
C26 C -0.3781(3) 0.3200(3) 0.4251(2) 0.0275 1.0000 Uani . . .
C27 C -0.4451(3) 0.2772(3) 0.5016(2) 0.0338 1.0000 Uani . . .
C28 C -0.4114(3) 0.1800(3) 0.5354(2) 0.0349 1.0000 Uani . . .
C29 C -0.3128(3) 0.1242(3) 0.4918(2) 0.0342 1.0000 Uani . . .
C30 C -0.2464(3) 0.1663(3) 0.4146(2) 0.0299 1.0000 Uani . . .
C31 C -0.2526(3) 0.2959(2) 0.19877(18) 0.0194 1.0000 Uani . . .
C32 C -0.3751(3) 0.2909(2) 0.2138(2) 0.0244 1.0000 Uani . . .
C33 C -0.4273(3) 0.2752(3) 0.1498(2) 0.0282 1.0000 Uani . . .
C34 C -0.3568(3) 0.2651(3) 0.0690(2) 0.0288 1.0000 Uani . . .
C35 C -0.2347(3) 0.2700(3) 0.0530(2) 0.0287 1.0000 Uani . . .
C36 C -0.1819(3) 0.2853(2) 0.11751(19) 0.0234 1.0000 Uani . . .
P2 P 0.11394(7) 0.41252(6) 0.21686(5) 0.0182 1.0000 Uani . . .
C37 C 0.0349(3) 0.5295(2) 0.17385(18) 0.0219 1.0000 Uani . . .
C38 C 0.0439(3) 0.6262(3) 0.1906(2) 0.0287 1.0000 Uani . . .
C39 C -0.0104(4) 0.7112(3) 0.1478(2) 0.0347 1.0000 Uani . . .
C40 C -0.0735(3) 0.7007(3) 0.0893(2) 0.0350 1.0000 Uani . . .
C41 C -0.0828(3) 0.6057(3) 0.0719(2) 0.0342 1.0000 Uani . . .
C42 C -0.0297(3) 0.5207(3) 0.1139(2) 0.0272 1.0000 Uani . . .
C43 C 0.2284(3) 0.3910(2) 0.11902(19) 0.0220 1.0000 Uani . . .
C44 C 0.2860(3) 0.4723(3) 0.0709(2) 0.0276 1.0000 Uani . . .
C45 C 0.3684(3) 0.4587(3) -0.0049(2) 0.0335 1.0000 Uani . . .
C46 C 0.3938(3) 0.3650(3) -0.0329(2) 0.0349 1.0000 Uani . . .
C47 C 0.3368(3) 0.2840(3) 0.0135(2) 0.0318 1.0000 Uani . . .
C48 C 0.2531(3) 0.2969(3) 0.0894(2) 0.0260 1.0000 Uani . . .
C49 C 0.1909(3) 0.4557(2) 0.28699(19) 0.0219 1.0000 Uani . . .
C50 C 0.3147(3) 0.4494(3) 0.2725(2) 0.0273 1.0000 Uani . . .
C51 C 0.3679(3) 0.4821(3) 0.3295(2) 0.0379 1.0000 Uani . . .
C52 C 0.2984(4) 0.5210(3) 0.4015(2) 0.0372 1.0000 Uani . . .
C53 C 0.1749(3) 0.5269(3) 0.4168(2) 0.0344 1.0000 Uani . . .
C54 C 0.1221(3) 0.4940(3) 0.3600(2) 0.0279 1.0000 Uani . . .
O1 O 0.3815(7) 0.1346(6) 0.8557(5) 0.118(3) 0.690(10) Uiso D P 1
C55 C 0.3995(7) 0.0455(6) 0.8432(6) 0.064(2) 0.690(10) Uiso D P 1
C56 C 0.3218(11) -0.0009(9) 0.8023(8) 0.088(3) 0.690(10) Uiso D P 1
C57 C 0.5124(11) -0.0203(9) 0.8571(7) 0.085(4) 0.690(10) Uiso D P 1
O11 O 0.4199(17) 0.1134(15) 0.7512(12) 0.133(8) 0.310(10) Uiso D P 2
C65 C 0.4003(13) 0.0354(13) 0.8004(12) 0.067(5) 0.310(10) Uiso D P 2
C66 C 0.2795(16) -0.0030(14) 0.8253(12) 0.058(5) 0.310(10) Uiso D P 2
C67 C 0.475(3) 0.002(2) 0.8675(17) 0.107(11) 0.310(10) Uiso D P 2
H1 H -0.075(3) 0.299(3) 0.422(2) 0.024(9) 1.0000 Uiso . . .
H31 H 0.3291 0.1246 0.5522 0.0357 1.0000 Uiso . . .
H51 H -0.0119 0.2652 0.5548 0.0298 1.0000 Uiso . . .
H81 H 0.4670 0.0909 0.4274 0.0405 1.0000 Uiso . . .
H82 H 0.4536 0.1708 0.3434 0.0405 1.0000 Uiso . . .
H83 H 0.4049 0.0603 0.3568 0.0405 1.0000 Uiso . . .
H91 H 0.0399 0.2068 0.6850 0.0486 1.0000 Uiso . . .
H92 H 0.1804 0.2091 0.6846 0.0486 1.0000 Uiso . . .
H93 H 0.1306 0.1020 0.6839 0.0486 1.0000 Uiso . . .
H121 H 0.2620 -0.1308 0.0897 0.0444 1.0000 Uiso . . .
H141 H 0.2228 -0.1687 0.3478 0.0398 1.0000 Uiso . . .
H161 H 0.1630 0.0039 0.0192 0.0534 1.0000 Uiso . . .
H162 H 0.1395 0.1094 0.0610 0.0534 1.0000 Uiso . . .
H163 H 0.0296 0.0416 0.0723 0.0534 1.0000 Uiso . . .
H171 H 0.3524 -0.2872 0.2699 0.0696 1.0000 Uiso . . .
H172 H 0.4219 -0.2402 0.1758 0.0696 1.0000 Uiso . . .
H173 H 0.3120 -0.3077 0.1858 0.0696 1.0000 Uiso . . .
H181 H 0.0927 -0.0623 0.4335 0.0339 1.0000 Uiso . . .
H182 H 0.0801 0.0564 0.3932 0.0339 1.0000 Uiso . . .
H183 H -0.0264 -0.0131 0.3991 0.0339 1.0000 Uiso . . .
H201 H -0.3113 0.4891 0.1847 0.0287 1.0000 Uiso . . .
H211 H -0.3810 0.6604 0.2055 0.0356 1.0000 Uiso . . .
H221 H -0.3504 0.7280 0.3230 0.0326 1.0000 Uiso . . .
H231 H -0.2404 0.6255 0.4180 0.0352 1.0000 Uiso . . .
H241 H -0.1674 0.4556 0.3961 0.0325 1.0000 Uiso . . .
H261 H -0.4027 0.3909 0.4016 0.0315 1.0000 Uiso . . .
H271 H -0.5178 0.3171 0.5323 0.0379 1.0000 Uiso . . .
H281 H -0.4583 0.1501 0.5912 0.0408 1.0000 Uiso . . .
H291 H -0.2890 0.0533 0.5157 0.0397 1.0000 Uiso . . .
H301 H -0.1757 0.1251 0.3831 0.0339 1.0000 Uiso . . .
H321 H -0.4263 0.2989 0.2716 0.0291 1.0000 Uiso . . .
H331 H -0.5153 0.2711 0.1617 0.0352 1.0000 Uiso . . .
H341 H -0.3941 0.2544 0.0226 0.0368 1.0000 Uiso . . .
H351 H -0.1840 0.2625 -0.0050 0.0341 1.0000 Uiso . . .
H361 H -0.0938 0.2887 0.1056 0.0278 1.0000 Uiso . . .
H381 H 0.0892 0.6346 0.2333 0.0333 1.0000 Uiso . . .
H391 H -0.0033 0.7803 0.1599 0.0385 1.0000 Uiso . . .
H401 H -0.1125 0.7619 0.0593 0.0377 1.0000 Uiso . . .
H411 H -0.1280 0.5981 0.0290 0.0404 1.0000 Uiso . . .
H421 H -0.0375 0.4521 0.1012 0.0332 1.0000 Uiso . . .
H441 H 0.2679 0.5403 0.0910 0.0327 1.0000 Uiso . . .
H451 H 0.4093 0.5171 -0.0392 0.0386 1.0000 Uiso . . .
H461 H 0.4539 0.3555 -0.0871 0.0400 1.0000 Uiso . . .
H471 H 0.3554 0.2163 -0.0073 0.0380 1.0000 Uiso . . .
H481 H 0.2110 0.2386 0.1225 0.0310 1.0000 Uiso . . .
H501 H 0.3658 0.4213 0.2210 0.0334 1.0000 Uiso . . .
H511 H 0.4570 0.4775 0.3184 0.0484 1.0000 Uiso . . .
H521 H 0.3372 0.5446 0.4421 0.0482 1.0000 Uiso . . .
H531 H 0.1240 0.5548 0.4685 0.0422 1.0000 Uiso . . .
H541 H 0.0330 0.4978 0.3716 0.0337 1.0000 Uiso . . .
H561 H 0.2500 0.0480 0.7959 0.1060 0.690 Uiso . . 1
H562 H 0.2956 -0.0641 0.8385 0.1060 0.690 Uiso . . 1
H563 H 0.3679 -0.0175 0.7452 0.1060 0.690 Uiso . . 1
H571 H 0.5580 0.0171 0.8846 0.1019 0.690 Uiso . . 1
H572 H 0.4907 -0.0839 0.8946 0.1019 0.690 Uiso . . 1
H573 H 0.5630 -0.0373 0.8013 0.1019 0.690 Uiso . . 1
H661 H 0.2354 0.0212 0.7793 0.0701 0.310 Uiso . . 2
H662 H 0.2330 0.0229 0.8791 0.0701 0.310 Uiso . . 2
H663 H 0.2899 -0.0786 0.8341 0.0701 0.310 Uiso . . 2
H671 H 0.5539 0.0297 0.8473 0.1287 0.310 Uiso . . 2
H672 H 0.4315 0.0279 0.9219 0.1287 0.310 Uiso . . 2
H673 H 0.4885 -0.0736 0.8769 0.1287 0.310 Uiso . . 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01616(12) 0.01668(12) 0.01811(12) -0.00252(9) -0.00468(9) 0.00062(9)
S1 0.0173(4) 0.0222(4) 0.0226(4) -0.0024(3) -0.0055(3) 0.0012(3)
C1 0.0231(16) 0.0139(14) 0.0227(14) 0.0009(11) -0.0078(12) -0.0038(12)
C2 0.0241(16) 0.0234(17) 0.0303(16) 0.0029(13) -0.0111(13) -0.0062(13)
C3 0.0295(18) 0.0307(18) 0.0289(17) 0.0049(14) -0.0168(14) -0.0070(14)
C4 0.0360(19) 0.0292(18) 0.0243(16) 0.0004(13) -0.0159(14) -0.0100(14)
C5 0.0326(17) 0.0193(15) 0.0225(15) -0.0032(12) -0.0066(13) -0.0063(13)
C6 0.0230(15) 0.0157(14) 0.0240(15) -0.0003(11) -0.0077(12) -0.0043(12)
C7 0.0207(15) 0.0179(15) 0.0223(15) -0.0030(12) -0.0032(12) -0.0015(12)
C8 0.0187(16) 0.043(2) 0.039(2) 0.0043(16) -0.0112(14) 0.0010(15)
C9 0.046(2) 0.048(2) 0.0272(18) 0.0010(16) -0.0170(16) -0.0148(18)
S2 0.0213(4) 0.0202(4) 0.0304(4) -0.0064(3) -0.0094(3) 0.0010(3)
C10 0.0231(16) 0.0197(15) 0.0294(16) -0.0089(12) -0.0076(13) -0.0004(12)
C11 0.0324(18) 0.0228(17) 0.0341(18) -0.0078(14) -0.0069(14) -0.0002(14)
C12 0.038(2) 0.032(2) 0.041(2) -0.0151(16) -0.0004(16) 0.0021(16)
C13 0.0316(19) 0.0249(19) 0.056(2) -0.0098(17) -0.0058(17) 0.0068(15)
C14 0.0285(18) 0.0247(18) 0.046(2) -0.0004(15) -0.0091(15) 0.0026(14)
C15 0.0232(16) 0.0228(16) 0.0330(17) -0.0013(13) -0.0075(13) -0.0047(13)
C16 0.061(3) 0.041(2) 0.0311(19) -0.0126(16) -0.0125(18) 0.005(2)
C17 0.056(3) 0.035(2) 0.083(4) -0.011(2) -0.007(2) 0.023(2)
C18 0.0345(18) 0.0216(17) 0.0287(16) -0.0007(13) -0.0076(14) -0.0042(14)
P1 0.0155(4) 0.0193(4) 0.0177(4) -0.0032(3) -0.0037(3) 0.0004(3)
C19 0.0160(14) 0.0207(15) 0.0227(14) -0.0035(12) -0.0013(11) -0.0017(11)
C20 0.0242(16) 0.0231(16) 0.0244(15) -0.0011(12) -0.0064(12) 0.0000(13)
C21 0.0314(18) 0.0228(17) 0.0348(18) -0.0025(14) -0.0131(14) 0.0055(14)
C22 0.0246(17) 0.0223(17) 0.0345(18) -0.0065(13) 0.0007(13) -0.0015(13)
C23 0.0325(18) 0.0257(17) 0.0298(17) -0.0100(14) -0.0076(14) -0.0014(14)
C24 0.0278(17) 0.0261(17) 0.0274(16) -0.0046(13) -0.0077(13) -0.0007(13)
C25 0.0193(15) 0.0242(16) 0.0189(14) -0.0013(12) -0.0045(11) -0.0025(12)
C26 0.0257(17) 0.0276(17) 0.0255(16) -0.0010(13) -0.0020(13) 0.0004(13)
C27 0.0312(19) 0.036(2) 0.0277(17) -0.0030(14) 0.0037(14) -0.0008(15)
C28 0.0324(19) 0.045(2) 0.0247(17) 0.0037(15) -0.0029(14) -0.0106(16)
C29 0.0314(19) 0.0323(19) 0.0355(19) 0.0076(15) -0.0073(15) -0.0053(15)
C30 0.0237(17) 0.0292(18) 0.0319(17) -0.0006(14) -0.0015(13) 0.0016(14)
C31 0.0176(14) 0.0170(14) 0.0217(14) 0.0011(11) -0.0042(11) 0.0000(11)
C32 0.0217(15) 0.0244(16) 0.0268(15) -0.0062(13) -0.0041(12) -0.0011(12)
C33 0.0207(16) 0.0316(18) 0.0357(18) -0.0095(14) -0.0087(13) -0.0046(13)
C34 0.0330(18) 0.0302(18) 0.0288(17) -0.0066(14) -0.0170(14) -0.0018(14)
C35 0.0296(18) 0.0355(19) 0.0201(15) -0.0057(13) -0.0060(13) 0.0024(14)
C36 0.0226(15) 0.0236(16) 0.0234(15) -0.0029(12) -0.0044(12) -0.0019(12)
P2 0.0175(4) 0.0201(4) 0.0169(3) -0.0026(3) -0.0044(3) -0.0002(3)
C37 0.0173(14) 0.0254(16) 0.0189(14) 0.0008(12) 0.0002(11) 0.0000(12)
C38 0.0366(19) 0.0257(17) 0.0209(15) -0.0031(13) -0.0040(13) 0.0020(14)
C39 0.045(2) 0.0252(18) 0.0262(17) -0.0003(14) 0.0001(15) 0.0049(15)
C40 0.0261(18) 0.036(2) 0.0325(18) 0.0099(15) -0.0021(14) 0.0077(15)
C41 0.0240(17) 0.044(2) 0.0334(18) 0.0043(16) -0.0115(14) -0.0003(15)
C42 0.0230(16) 0.0308(18) 0.0291(16) -0.0002(14) -0.0107(13) -0.0033(13)
C43 0.0188(15) 0.0271(17) 0.0203(14) -0.0027(12) -0.0076(11) 0.0017(12)
C44 0.0221(16) 0.0306(18) 0.0290(17) -0.0021(14) -0.0051(13) -0.0021(13)
C45 0.0220(17) 0.050(2) 0.0247(16) 0.0045(15) -0.0028(13) -0.0050(15)
C46 0.0213(17) 0.060(3) 0.0185(15) -0.0043(15) -0.0018(13) 0.0052(16)
C47 0.0286(18) 0.042(2) 0.0245(16) -0.0090(14) -0.0100(13) 0.0096(15)
C48 0.0271(17) 0.0286(17) 0.0218(15) -0.0019(13) -0.0088(13) 0.0027(13)
C49 0.0255(16) 0.0183(15) 0.0231(15) -0.0004(12) -0.0097(12) -0.0016(12)
C50 0.0241(16) 0.0265(17) 0.0330(17) -0.0059(14) -0.0089(13) -0.0020(13)
C51 0.033(2) 0.044(2) 0.044(2) -0.0066(17) -0.0230(17) -0.0023(16)
C52 0.048(2) 0.040(2) 0.0326(18) -0.0077(16) -0.0232(17) -0.0071(17)
C53 0.042(2) 0.038(2) 0.0256(17) -0.0060(15) -0.0118(15) -0.0034(16)
C54 0.0278(17) 0.0340(19) 0.0224(15) -0.0043(13) -0.0063(13) -0.0035(14)
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S1 . 2.4143(8) yes
Ru1 . C7 . 1.891(3) yes
Ru1 . S2 . 2.2866(8) yes
Ru1 . P1 . 2.3463(8) yes
Ru1 . P2 . 2.3385(8) yes
S1 . C1 . 1.730(3) yes
C1 . C2 . 1.414(4) yes
C1 . C6 . 1.407(4) yes
C2 . C3 . 1.380(5) yes
C2 . C8 . 1.509(5) yes
C3 . C4 . 1.408(5) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.381(5) yes
C4 . C9 . 1.514(5) yes
C5 . C6 . 1.419(4) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.433(4) yes
C7 . H1 . 0.97(4) no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
S2 . C10 . 1.786(3) yes
C10 . C11 . 1.412(5) yes
C10 . C15 . 1.409(4) yes
C11 . C12 . 1.394(5) yes
C11 . C16 . 1.508(5) yes
C12 . C13 . 1.377(6) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.390(5) yes
C13 . C17 . 1.517(5) yes
C14 . C15 . 1.392(5) yes
C14 . H141 . 1.000 no
C15 . C18 . 1.502(5) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
P1 . C19 . 1.836(3) yes
P1 . C25 . 1.854(3) yes
P1 . C31 . 1.842(3) yes
C19 . C20 . 1.390(4) yes
C19 . C24 . 1.403(4) yes
C20 . C21 . 1.389(5) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.380(5) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.390(5) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.381(5) yes
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C25 . C26 . 1.391(4) yes
C25 . C30 . 1.396(4) yes
C26 . C27 . 1.392(5) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.381(5) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.380(5) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.395(5) yes
C29 . H291 . 1.000 no
C30 . H301 . 1.000 no
C31 . C32 . 1.392(4) yes
C31 . C36 . 1.400(4) yes
C32 . C33 . 1.390(4) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.392(5) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.386(5) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.399(4) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
P2 . C37 . 1.835(3) yes
P2 . C43 . 1.848(3) yes
P2 . C49 . 1.822(3) yes
C37 . C38 . 1.397(5) yes
C37 . C42 . 1.401(4) yes
C38 . C39 . 1.398(5) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.376(6) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.379(6) yes
C40 . H401 . 1.000 no
C41 . C42 . 1.385(5) yes
C41 . H411 . 1.000 no
C42 . H421 . 1.000 no
C43 . C44 . 1.398(5) yes
C43 . C48 . 1.395(5) yes
C44 . C45 . 1.390(5) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.379(6) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.383(5) yes
C46 . H461 . 1.000 no
C47 . C48 . 1.396(5) yes
C47 . H471 . 1.000 no
C48 . H481 . 1.000 no
C49 . C50 . 1.391(4) yes
C49 . C54 . 1.394(4) yes
C50 . C51 . 1.391(5) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.388(6) yes
C51 . H511 . 1.000 no
C52 . C53 . 1.387(5) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.387(5) yes
C53 . H531 . 1.000 no
C54 . H541 . 1.000 no
O1 . C55 . 1.230(9) yes
C55 . C56 . 1.498(12) yes
C55 . C57 . 1.516(12) yes
C56 . H561 . 1.000 no
C56 . H562 . 1.000 no
C56 . H563 . 1.000 no
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C57 . H573 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ru1 . C7 . 83.17(10) yes
S1 . Ru1 . S2 . 94.57(3) yes
C7 . Ru1 . S2 . 119.55(10) yes
S1 . Ru1 . P1 . 172.10(3) yes
C7 . Ru1 . P1 . 89.58(10) yes
S2 . Ru1 . P1 . 86.24(3) yes
S1 . Ru1 . P2 . 80.88(3) yes
C7 . Ru1 . P2 . 96.46(10) yes
S2 . Ru1 . P2 . 143.05(3) yes
P1 . Ru1 . P2 . 103.16(3) yes
Ru1 . S1 . C1 . 97.78(11) yes
S1 . C1 . C2 . 122.9(2) yes
S1 . C1 . C6 . 117.3(2) yes
C2 . C1 . C6 . 119.7(3) yes
C1 . C2 . C3 . 118.3(3) yes
C1 . C2 . C8 . 120.2(3) yes
C3 . C2 . C8 . 121.3(3) yes
C2 . C3 . C4 . 123.3(3) yes
C2 . C3 . H31 . 118.361 no
C4 . C3 . H31 . 118.361 no
C3 . C4 . C5 . 118.1(3) yes
C3 . C4 . C9 . 121.1(3) yes
C5 . C4 . C9 . 120.6(3) yes
C4 . C5 . C6 . 120.5(3) yes
C4 . C5 . H51 . 119.761 no
C6 . C5 . H51 . 119.761 no
C1 . C6 . C5 . 120.0(3) yes
C1 . C6 . C7 . 118.0(3) yes
C5 . C6 . C7 . 121.8(3) yes
Ru1 . C7 . C6 . 123.4(2) yes
Ru1 . C7 . H1 . 122(2) no
C6 . C7 . H1 . 113(2) no
C2 . C8 . H81 . 109.467 no
C2 . C8 . H82 . 109.466 no
H81 . C8 . H82 . 109.476 no
C2 . C8 . H83 . 109.467 no
H81 . C8 . H83 . 109.476 no
H82 . C8 . H83 . 109.476 no
C4 . C9 . H91 . 109.467 no
C4 . C9 . H92 . 109.466 no
H91 . C9 . H92 . 109.476 no
C4 . C9 . H93 . 109.466 no
H91 . C9 . H93 . 109.476 no
H92 . C9 . H93 . 109.476 no
Ru1 . S2 . C10 . 117.68(11) yes
S2 . C10 . C11 . 118.2(2) yes
S2 . C10 . C15 . 121.3(2) yes
C11 . C10 . C15 . 120.0(3) yes
C10 . C11 . C12 . 118.5(3) yes
C10 . C11 . C16 . 121.5(3) yes
C12 . C11 . C16 . 120.0(3) yes
C11 . C12 . C13 . 122.5(3) yes
C11 . C12 . H121 . 118.737 no
C13 . C12 . H121 . 118.737 no
C12 . C13 . C14 . 118.2(3) yes
C12 . C13 . C17 . 121.2(4) yes
C14 . C13 . C17 . 120.6(4) yes
C13 . C14 . C15 . 122.1(3) yes
C13 . C14 . H141 . 118.926 no
C15 . C14 . H141 . 118.926 no
C10 . C15 . C14 . 118.7(3) yes
C10 . C15 . C18 . 121.6(3) yes
C14 . C15 . C18 . 119.7(3) yes
C11 . C16 . H161 . 109.467 no
C11 . C16 . H162 . 109.467 no
H161 . C16 . H162 . 109.476 no
C11 . C16 . H163 . 109.466 no
H161 . C16 . H163 . 109.475 no
H162 . C16 . H163 . 109.476 no
C13 . C17 . H171 . 109.467 no
C13 . C17 . H172 . 109.467 no
H171 . C17 . H172 . 109.476 no
C13 . C17 . H173 . 109.466 no
H171 . C17 . H173 . 109.476 no
H172 . C17 . H173 . 109.476 no
C15 . C18 . H181 . 109.467 no
C15 . C18 . H182 . 109.467 no
H181 . C18 . H182 . 109.476 no
C15 . C18 . H183 . 109.466 no
H181 . C18 . H183 . 109.476 no
H182 . C18 . H183 . 109.476 no
Ru1 . P1 . C19 . 119.12(10) yes
Ru1 . P1 . C25 . 112.28(10) yes
C19 . P1 . C25 . 99.13(14) yes
Ru1 . P1 . C31 . 118.23(10) yes
C19 . P1 . C31 . 102.09(14) yes
C25 . P1 . C31 . 103.23(14) yes
P1 . C19 . C20 . 123.8(2) yes
P1 . C19 . C24 . 118.0(2) yes
C20 . C19 . C24 . 118.2(3) yes
C19 . C20 . C21 . 120.3(3) yes
C19 . C20 . H201 . 119.845 no
C21 . C20 . H201 . 119.845 no
C20 . C21 . C22 . 120.8(3) yes
C20 . C21 . H211 . 119.607 no
C22 . C21 . H211 . 119.607 no
C21 . C22 . C23 . 119.7(3) yes
C21 . C22 . H221 . 120.139 no
C23 . C22 . H221 . 120.139 no
C22 . C23 . C24 . 119.5(3) yes
C22 . C23 . H231 . 120.243 no
C24 . C23 . H231 . 120.243 no
C19 . C24 . C23 . 121.4(3) yes
C19 . C24 . H241 . 119.276 no
C23 . C24 . H241 . 119.275 no
P1 . C25 . C26 . 122.2(2) yes
P1 . C25 . C30 . 119.5(2) yes
C26 . C25 . C30 . 118.3(3) yes
C25 . C26 . C27 . 120.8(3) yes
C25 . C26 . H261 . 119.576 no
C27 . C26 . H261 . 119.576 no
C26 . C27 . C28 . 120.3(3) yes
C26 . C27 . H271 . 119.864 no
C28 . C27 . H271 . 119.864 no
C27 . C28 . C29 . 119.7(3) yes
C27 . C28 . H281 . 120.149 no
C29 . C28 . H281 . 120.149 no
C28 . C29 . C30 . 120.2(3) yes
C28 . C29 . H291 . 119.909 no
C30 . C29 . H291 . 119.909 no
C25 . C30 . C29 . 120.7(3) yes
C25 . C30 . H301 . 119.648 no
C29 . C30 . H301 . 119.648 no
P1 . C31 . C32 . 121.9(2) yes
P1 . C31 . C36 . 119.0(2) yes
C32 . C31 . C36 . 119.0(3) yes
C31 . C32 . C33 . 121.0(3) yes
C31 . C32 . H321 . 119.505 no
C33 . C32 . H321 . 119.505 no
C32 . C33 . C34 . 119.8(3) yes
C32 . C33 . H331 . 120.102 no
C34 . C33 . H331 . 120.102 no
C33 . C34 . C35 . 119.9(3) yes
C33 . C34 . H341 . 120.044 no
C35 . C34 . H341 . 120.044 no
C34 . C35 . C36 . 120.4(3) yes
C34 . C35 . H351 . 119.824 no
C36 . C35 . H351 . 119.824 no
C31 . C36 . C35 . 119.9(3) yes
C31 . C36 . H361 . 120.045 no
C35 . C36 . H361 . 120.045 no
Ru1 . P2 . C37 . 122.75(10) yes
Ru1 . P2 . C43 . 109.53(11) yes
C37 . P2 . C43 . 97.39(13) yes
Ru1 . P2 . C49 . 115.41(10) yes
C37 . P2 . C49 . 103.36(14) yes
C43 . P2 . C49 . 105.97(14) yes
P2 . C37 . C38 . 124.7(2) yes
P2 . C37 . C42 . 116.7(2) yes
C38 . C37 . C42 . 118.3(3) yes
C37 . C38 . C39 . 120.1(3) yes
C37 . C38 . H381 . 119.969 no
C39 . C38 . H381 . 119.969 no
C38 . C39 . C40 . 120.5(3) yes
C38 . C39 . H391 . 119.727 no
C40 . C39 . H391 . 119.728 no
C39 . C40 . C41 . 120.0(3) yes
C39 . C40 . H401 . 120.002 no
C41 . C40 . H401 . 120.003 no
C40 . C41 . C42 . 120.2(3) yes
C40 . C41 . H411 . 119.921 no
C42 . C41 . H411 . 119.920 no
C37 . C42 . C41 . 120.9(3) yes
C37 . C42 . H421 . 119.554 no
C41 . C42 . H421 . 119.554 no
P2 . C43 . C44 . 119.3(2) yes
P2 . C43 . C48 . 121.4(2) yes
C44 . C43 . C48 . 119.3(3) yes
C43 . C44 . C45 . 120.2(3) yes
C43 . C44 . H441 . 119.905 no
C45 . C44 . H441 . 119.905 no
C44 . C45 . C46 . 120.1(3) yes
C44 . C45 . H451 . 119.942 no
C46 . C45 . H451 . 119.942 no
C45 . C46 . C47 . 120.4(3) yes
C45 . C46 . H461 . 119.784 no
C47 . C46 . H461 . 119.784 no
C46 . C47 . C48 . 120.0(3) yes
C46 . C47 . H471 . 120.006 no
C48 . C47 . H471 . 120.006 no
C43 . C48 . C47 . 120.0(3) yes
C43 . C48 . H481 . 119.999 no
C47 . C48 . H481 . 119.999 no
P2 . C49 . C50 . 123.2(2) yes
P2 . C49 . C54 . 118.2(2) yes
C50 . C49 . C54 . 118.6(3) yes
C49 . C50 . C51 . 120.3(3) yes
C49 . C50 . H501 . 119.865 no
C51 . C50 . H501 . 119.864 no
C50 . C51 . C52 . 120.6(3) yes
C50 . C51 . H511 . 119.694 no
C52 . C51 . H511 . 119.694 no
C51 . C52 . C53 . 119.5(3) yes
C51 . C52 . H521 . 120.232 no
C53 . C52 . H521 . 120.232 no
C52 . C53 . C54 . 119.7(3) yes
C52 . C53 . H531 . 120.140 no
C54 . C53 . H531 . 120.140 no
C49 . C54 . C53 . 121.3(3) yes
C49 . C54 . H541 . 119.362 no
C53 . C54 . H541 . 119.362 no
O1 . C55 . C56 . 122.7(8) yes
O1 . C55 . C57 . 121.3(8) yes
C56 . C55 . C57 . 115.4(8) yes
C55 . C56 . H561 . 109.473 no
C55 . C56 . H562 . 109.457 no
H561 . C56 . H562 . 109.472 no
C55 . C56 . H563 . 109.470 no
H561 . C56 . H563 . 109.483 no
H562 . C56 . H563 . 109.472 no
C55 . C57 . H571 . 109.431 no
C55 . C57 . H572 . 109.470 no
H571 . C57 . H572 . 109.466 no
C55 . C57 . H573 . 109.473 no
H571 . C57 . H573 . 109.464 no
H572 . C57 . H573 . 109.524 no
O11 . C65 . C66 . 122.3(13) yes
O11 . C65 . C67 . 118.9(14) yes
C66 . C65 . C67 . 113.3(13) yes
C65 . C66 . H661 . 109.468 no
C65 . C66 . H662 . 109.465 no
C65 . C66 . H663 . 109.486 no
H661 . C66 . H662 . 109.455 no
H661 . C66 . H663 . 109.469 no
H662 . C66 . H663 . 109.484 no
C65 . C67 . H671 . 109.482 no
C65 . C67 . H672 . 109.433 no
C65 . C67 . H673 . 109.383 no
H671 . C67 . H672 . 109.588 no
H671 . C67 . H673 . 109.505 no
H672 . C67 . H673 . 109.435 no

# Attachment '3.cif'

data_Cpd3
_database_code_depnum_ccdc_archive 'CCDC 257073'
#=============================================================
# Diffractometer details
#=============================================================
_diffrn_measurement_device_type  
;
Nonius KappaCCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction        
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
#=============================================================
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          ?
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_specail_details          
;
Geometric restraints were applied to the disordered solvent molecules.
C-C bond lengths were restrained to 1.54(2) \%A and C-C-C bond angles
to 112(2) \%. Similarity restrains were applied to the thermal displacement
paramters of directly-bonded apirs of C atoms

All hydrogen atoms were postioned geometrically. The preferred
orientations of the methyl H atoms were identified by examination of
a difference Fourier map. This suggested that those ortho to a sulfur
substituent adopted an orientation with one C-H bond trans to the S atom
and their hydrogens were positioned accordingly. The methyl groups in the
para positions appeared to be disordered and their hydrogen atoms were
positioned assuming an arbitrary orientation.
;

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

_cell_length_a                   10.9358(2)
_cell_angle_alpha                100.0944(6)
_cell_length_b                   13.5984(2)
_cell_angle_beta                 103.0326(6)
_cell_length_c                   23.3454(4)
_cell_angle_gamma                103.5247(6)
_cell_volume                     3191.77(9)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676
94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            2
_chemical_formula_sum            ' C75 H84 P2 Ru S3 '
_chemical_formula_moiety         ' C63 H60 P2 Ru S3, 2(C6 H12) '
_chemical_compound_source        
;
?
;
_chemical_formula_weight         1244.71

_cell_measurement_reflns_used    47600
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       ' fragment '
_exptl_crystal_colour            ' dark-brown '
_exptl_crystal_size_min          0.16
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.24

_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.437

_diffrn_measurement_method       \w

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.93

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            47600
_reflns_number_total             14495
_diffrn_reflns_av_R_equivalents  0.069

_diffrn_reflns_theta_min         5.098
_diffrn_reflns_theta_max         27.488
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        27.488
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_refine_diff_density_min         -0.66
_refine_diff_density_max         1.35

_refine_ls_number_reflns         8061
_refine_ls_number_restraints     72
_refine_ls_number_parameters     720

#_refine_ls_R_factor_ref 0.0489
_refine_ls_wR_factor_ref         0.0567
_refine_ls_goodness_of_fit_ref   1.1180

#_reflns_number_all 14495
_refine_ls_R_factor_all          0.1028
_refine_ls_wR_factor_all         0.0953

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                8061
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_gt          0.0567

_refine_ls_shift/su_max          0.023219
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.690 0.324 0.414
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_disorder_assembly
_atom_site_refinement_disorder_group
Ru1 Ru 0.50346(3) 0.30200(3) 0.216106(15) 0.0253 1.0000 Uani . . . . .
S1 S 0.69305(11) 0.28111(9) 0.27676(5) 0.0351 1.0000 Uani . . . . .
C1 C 0.7376(4) 0.3928(3) 0.33484(19) 0.0327 1.0000 Uani . . . . .
C2 C 0.8583(5) 0.4251(4) 0.3801(2) 0.0398 1.0000 Uani . . . . .
C3 C 0.8885(5) 0.5186(4) 0.4218(2) 0.0452 1.0000 Uani . . . . .
C4 C 0.8044(5) 0.5818(4) 0.4214(2) 0.0440 1.0000 Uani . . . . .
C5 C 0.6857(4) 0.5485(4) 0.3785(2) 0.0377 1.0000 Uani . . . . .
C6 C 0.6478(4) 0.4542(3) 0.33443(18) 0.0310 1.0000 Uani . . . . .
C7 C 0.5269(4) 0.4141(3) 0.2851(2) 0.0319 1.0000 Uani . . . . .
S2 S 0.38950(11) 0.45592(9) 0.28727(5) 0.0336 1.0000 Uani . . . . .
C8 C 0.3872(4) 0.5246(3) 0.35965(19) 0.0335 1.0000 Uani . . . . .
C9 C 0.3854(4) 0.6294(4) 0.3657(2) 0.0374 1.0000 Uani . . . . .
C10 C 0.3665(5) 0.6802(4) 0.4194(2) 0.0405 1.0000 Uani . . . . .
C11 C 0.3485(5) 0.6306(4) 0.4652(2) 0.0457 1.0000 Uani . . . . .
C12 C 0.3530(5) 0.5287(4) 0.4579(2) 0.0420 1.0000 Uani . . . . .
C13 C 0.3706(5) 0.4733(4) 0.4053(2) 0.0370 1.0000 Uani . . . . .
C14 C 0.9508(5) 0.3584(5) 0.3807(3) 0.0545 1.0000 Uani . . . . .
C15 C 0.8452(6) 0.6864(5) 0.4661(3) 0.0630 1.0000 Uani . . . . .
C16 C 0.4006(6) 0.6866(4) 0.3174(2) 0.0494 1.0000 Uani . . . . .
C17 C 0.3210(7) 0.6860(5) 0.5206(3) 0.0629 1.0000 Uani . . . . .
C18 C 0.3714(6) 0.3622(4) 0.3996(2) 0.0513 1.0000 Uani . . . . .
S3 S 0.41203(10) 0.12360(8) 0.19768(5) 0.0317 1.0000 Uani . . . . .
C19 C 0.5091(4) 0.0519(3) 0.2341(2) 0.0315 1.0000 Uani . . . . .
C20 C 0.5661(5) -0.0111(3) 0.2001(3) 0.0425 1.0000 Uani . . . . .
C21 C 0.6368(5) -0.0702(4) 0.2281(3) 0.0556 1.0000 Uani . . . . .
C22 C 0.6532(5) -0.0707(4) 0.2883(3) 0.0591 1.0000 Uani . . . . .
C23 C 0.5947(6) -0.0101(4) 0.3208(3) 0.0510 1.0000 Uani . . . . .
C24 C 0.5219(5) 0.0512(4) 0.2951(2) 0.0408 1.0000 Uani . . . . .
C25 C 0.5488(7) -0.0162(4) 0.1333(3) 0.0599 1.0000 Uani . . . . .
C26 C 0.7335(8) -0.1343(6) 0.3182(5) 0.0967 1.0000 Uani . . . . .
C27 C 0.4598(6) 0.1145(4) 0.3323(2) 0.0512 1.0000 Uani . . . . .
P1 P 0.28619(10) 0.28778(8) 0.15321(5) 0.0249 1.0000 Uani . . . . .
C28 C 0.2242(4) 0.3915(3) 0.12480(19) 0.0284 1.0000 Uani . . . . .
C29 C 0.1728(4) 0.4544(3) 0.1615(2) 0.0331 1.0000 Uani . . . . .
C30 C 0.1264(5) 0.5335(4) 0.1425(2) 0.0403 1.0000 Uani . . . . .
C31 C 0.1283(5) 0.5506(4) 0.0861(2) 0.0407 1.0000 Uani . . . . .
C32 C 0.1763(5) 0.4886(4) 0.0491(2) 0.0430 1.0000 Uani . . . . .
C33 C 0.2225(4) 0.4094(4) 0.0678(2) 0.0352 1.0000 Uani . . . . .
C34 C 0.2561(4) 0.1909(3) 0.08208(18) 0.0277 1.0000 Uani . . . . .
C35 C 0.3280(4) 0.2154(4) 0.0415(2) 0.0352 1.0000 Uani . . . . .
C36 C 0.3123(5) 0.1442(4) -0.0120(2) 0.0422 1.0000 Uani . . . . .
C37 C 0.2275(5) 0.0450(4) -0.0242(2) 0.0445 1.0000 Uani . . . . .
C38 C 0.1598(5) 0.0180(4) 0.0161(2) 0.0416 1.0000 Uani . . . . .
C39 C 0.1718(4) 0.0901(3) 0.0691(2) 0.0341 1.0000 Uani . . . . .
C40 C 0.1503(4) 0.2324(3) 0.18336(19) 0.0290 1.0000 Uani . . . . .
C41 C 0.1748(4) 0.2106(3) 0.2401(2) 0.0324 1.0000 Uani . . . . .
C42 C 0.0716(5) 0.1713(4) 0.2635(2) 0.0385 1.0000 Uani . . . . .
C43 C -0.0566(4) 0.1546(4) 0.2301(2) 0.0415 1.0000 Uani . . . . .
C44 C -0.0815(4) 0.1752(3) 0.1733(2) 0.0378 1.0000 Uani . . . . .
C45 C 0.0204(4) 0.2138(3) 0.1500(2) 0.0334 1.0000 Uani . . . . .
P2 P 0.63797(10) 0.41578(8) 0.17816(5) 0.0263 1.0000 Uani . . . . .
C46 C 0.5741(4) 0.5110(3) 0.14370(19) 0.0310 1.0000 Uani . . . . .
C47 C 0.5114(4) 0.5714(3) 0.1752(2) 0.0344 1.0000 Uani . . . . .
C48 C 0.4699(5) 0.6497(4) 0.1540(2) 0.0395 1.0000 Uani . . . . .
C49 C 0.4861(5) 0.6687(4) 0.0997(2) 0.0438 1.0000 Uani . . . . .
C50 C 0.5449(5) 0.6088(4) 0.0670(2) 0.0458 1.0000 Uani . . . . .
C51 C 0.5896(5) 0.5309(4) 0.0884(2) 0.0376 1.0000 Uani . . . . .
C52 C 0.6873(4) 0.3419(3) 0.11792(18) 0.0282 1.0000 Uani . . . . .
C53 C 0.7914(4) 0.3889(4) 0.0969(2) 0.0357 1.0000 Uani . . . . .
C54 C 0.8240(5) 0.3327(4) 0.0496(2) 0.0378 1.0000 Uani . . . . .
C55 C 0.7518(5) 0.2298(4) 0.0220(2) 0.0407 1.0000 Uani . . . . .
C56 C 0.6503(5) 0.1821(4) 0.0434(2) 0.0393 1.0000 Uani . . . . .
C57 C 0.6200(4) 0.2382(3) 0.0918(2) 0.0347 1.0000 Uani . . . . .
C58 C 0.7970(4) 0.4985(3) 0.22909(18) 0.0302 1.0000 Uani . . . . .
C59 C 0.9040(4) 0.4580(4) 0.2402(2) 0.0374 1.0000 Uani . . . . .
C60 C 1.0221(4) 0.5195(4) 0.2820(2) 0.0461 1.0000 Uani . . . . .
C61 C 1.0317(5) 0.6189(4) 0.3123(2) 0.0509 1.0000 Uani . . . . .
C62 C 0.9271(5) 0.6593(4) 0.3023(2) 0.0480 1.0000 Uani . . . . .
C63 C 0.8093(5) 0.5985(4) 0.2601(2) 0.0381 1.0000 Uani . . . . .
C64 C 0.0094(10) 0.8482(8) 0.2131(4) 0.0598(18) 0.632(9) Uiso D U P 1 1
C65 C -0.1161(8) 0.7991(7) 0.1621(4) 0.0545(18) 0.632(9) Uiso D U P 1 1
C66 C -0.0924(8) 0.7356(6) 0.1078(4) 0.0491(17) 0.632(9) Uiso D U P 1 1
C67 C 0.0127(8) 0.7997(7) 0.0852(4) 0.0497(17) 0.632(9) Uiso D U P 1 1
C68 C 0.1398(9) 0.8478(8) 0.1358(4) 0.0527(18) 0.632(9) Uiso D U P 1 1
C69 C 0.1167(9) 0.9124(7) 0.1912(4) 0.0595(18) 0.632(9) Uiso D U P 1 1
C84 C 0.1515(16) 0.9011(14) 0.2437(8) 0.078(3) 0.368(9) Uiso D U P 1 2
C85 C 0.0004(18) 0.8787(17) 0.2180(8) 0.079(3) 0.368(9) Uiso D U P 1 2
C86 C -0.0382(17) 0.8778(15) 0.1516(8) 0.079(3) 0.368(9) Uiso D U P 1 2
C87 C 0.0235(17) 0.8081(15) 0.1147(8) 0.077(3) 0.368(9) Uiso D U P 1 2
C88 C 0.1711(17) 0.8353(18) 0.1414(8) 0.076(3) 0.368(9) Uiso D U P 1 2
C89 C 0.2102(17) 0.8315(14) 0.2073(8) 0.077(3) 0.368(9) Uiso D U P 1 2
C70 C 0.192(3) 0.081(2) 0.4173(17) 0.149(7) 0.400(17) Uiso D U P 2 1
C71 C 0.164(3) -0.035(2) 0.3903(12) 0.149(7) 0.400(17) Uiso D U P 2 1
C72 C 0.173(3) -0.095(2) 0.4382(15) 0.150(7) 0.400(17) Uiso D U P 2 1
C73 C 0.320(3) -0.063(2) 0.4693(16) 0.151(7) 0.400(17) Uiso D U P 2 1
C74 C 0.396(2) 0.046(2) 0.4706(15) 0.152(7) 0.400(17) Uiso D U P 2 1
C75 C 0.314(3) 0.121(2) 0.4712(15) 0.150(7) 0.400(17) Uiso D U P 2 1
C90 C 0.0819(15) 0.0385(12) 0.4270(8) 0.114(4) 0.600(17) Uiso D U P 2 2
C91 C 0.0704(16) -0.0743(12) 0.4211(8) 0.116(4) 0.600(17) Uiso D U P 2 2
C92 C 0.1660(16) -0.0970(13) 0.4707(8) 0.118(4) 0.600(17) Uiso D U P 2 2
C93 C 0.2999(16) -0.0273(13) 0.4956(9) 0.120(4) 0.600(17) Uiso D U P 2 2
C94 C 0.3211(16) 0.0857(13) 0.4834(8) 0.117(4) 0.600(17) Uiso D U P 2 2
C95 C 0.2200(17) 0.0923(14) 0.4276(9) 0.114(4) 0.600(17) Uiso D U P 2 2
H31 H 0.9743 0.5423 0.4537 0.0506 1.0000 Uiso . . . . .
H51 H 0.6242 0.5926 0.3785 0.0454 1.0000 Uiso . . . . .
H101 H 0.3661 0.7547 0.4248 0.0492 1.0000 Uiso . . . . .
H121 H 0.3434 0.4931 0.4913 0.0521 1.0000 Uiso . . . . .
H141 H 1.0312 0.3922 0.4154 0.0623 1.0000 Uiso . . . . .
H142 H 0.9758 0.3507 0.3419 0.0623 1.0000 Uiso . . . . .
H143 H 0.9069 0.2881 0.3853 0.0623 1.0000 Uiso . . . . .
H151 H 0.7730 0.7203 0.4591 0.0669 1.0000 Uiso . . . . .
H152 H 0.8637 0.6763 0.5083 0.0669 1.0000 Uiso . . . . .
H153 H 0.9259 0.7318 0.4606 0.0669 1.0000 Uiso . . . . .
H161 H 0.3963 0.7593 0.3312 0.0626 1.0000 Uiso . . . . .
H162 H 0.4871 0.6887 0.3094 0.0626 1.0000 Uiso . . . . .
H163 H 0.3286 0.6500 0.2795 0.0626 1.0000 Uiso . . . . .
H171 H 0.3109 0.6386 0.5485 0.0771 1.0000 Uiso . . . . .
H172 H 0.3954 0.7500 0.5418 0.0771 1.0000 Uiso . . . . .
H173 H 0.2384 0.7062 0.5082 0.0771 1.0000 Uiso . . . . .
H181 H 0.3581 0.3403 0.4370 0.0643 1.0000 Uiso . . . . .
H182 H 0.4574 0.3550 0.3944 0.0643 1.0000 Uiso . . . . .
H183 H 0.2993 0.3170 0.3636 0.0643 1.0000 Uiso . . . . .
H211 H 0.6776 -0.1141 0.2037 0.0700 1.0000 Uiso . . . . .
H231 H 0.6048 -0.0101 0.3644 0.0594 1.0000 Uiso . . . . .
H251 H 0.5958 -0.0645 0.1169 0.0797 1.0000 Uiso . . . . .
H252 H 0.5857 0.0549 0.1278 0.0797 1.0000 Uiso . . . . .
H253 H 0.4535 -0.0425 0.1110 0.0797 1.0000 Uiso . . . . .
H261 H 0.7338 -0.1246 0.3617 0.1189 1.0000 Uiso . . . . .
H262 H 0.8254 -0.1106 0.3155 0.1189 1.0000 Uiso . . . . .
H263 H 0.6944 -0.2097 0.2970 0.1189 1.0000 Uiso . . . . .
H271 H 0.4796 0.1040 0.3744 0.0664 1.0000 Uiso . . . . .
H272 H 0.4954 0.1899 0.3337 0.0664 1.0000 Uiso . . . . .
H273 H 0.3628 0.0920 0.3138 0.0664 1.0000 Uiso . . . . .
H291 H 0.1696 0.4421 0.2022 0.0396 1.0000 Uiso . . . . .
H301 H 0.0915 0.5780 0.1697 0.0503 1.0000 Uiso . . . . .
H311 H 0.0951 0.6075 0.0723 0.0523 1.0000 Uiso . . . . .
H321 H 0.1780 0.5007 0.0082 0.0551 1.0000 Uiso . . . . .
H331 H 0.2552 0.3643 0.0398 0.0449 1.0000 Uiso . . . . .
H351 H 0.3922 0.2858 0.0512 0.0432 1.0000 Uiso . . . . .
H361 H 0.3617 0.1643 -0.0413 0.0527 1.0000 Uiso . . . . .
H371 H 0.2157 -0.0069 -0.0626 0.0514 1.0000 Uiso . . . . .
H381 H 0.1009 -0.0544 0.0075 0.0463 1.0000 Uiso . . . . .
H391 H 0.1204 0.0698 0.0977 0.0409 1.0000 Uiso . . . . .
H411 H 0.2672 0.2232 0.2645 0.0407 1.0000 Uiso . . . . .
H421 H 0.0903 0.1553 0.3042 0.0503 1.0000 Uiso . . . . .
H431 H -0.1306 0.1278 0.2470 0.0506 1.0000 Uiso . . . . .
H441 H -0.1740 0.1620 0.1489 0.0458 1.0000 Uiso . . . . .
H451 H 0.0009 0.2285 0.1089 0.0415 1.0000 Uiso . . . . .
H471 H 0.4964 0.5572 0.2140 0.0427 1.0000 Uiso . . . . .
H481 H 0.4279 0.6930 0.1781 0.0479 1.0000 Uiso . . . . .
H491 H 0.4555 0.7253 0.0841 0.0540 1.0000 Uiso . . . . .
H501 H 0.5555 0.6218 0.0273 0.0578 1.0000 Uiso . . . . .
H511 H 0.6329 0.4889 0.0644 0.0484 1.0000 Uiso . . . . .
H531 H 0.8426 0.4633 0.1160 0.0456 1.0000 Uiso . . . . .
H541 H 0.8994 0.3664 0.0354 0.0498 1.0000 Uiso . . . . .
H551 H 0.7729 0.1903 -0.0130 0.0530 1.0000 Uiso . . . . .
H561 H 0.5988 0.1078 0.0241 0.0484 1.0000 Uiso . . . . .
H571 H 0.5487 0.2027 0.1079 0.0440 1.0000 Uiso . . . . .
H591 H 0.8962 0.3856 0.2184 0.0457 1.0000 Uiso . . . . .
H601 H 1.0994 0.4914 0.2900 0.0547 1.0000 Uiso . . . . .
H611 H 1.1164 0.6623 0.3420 0.0570 1.0000 Uiso . . . . .
H621 H 0.9349 0.7311 0.3249 0.0524 1.0000 Uiso . . . . .
H631 H 0.7329 0.6277 0.2523 0.0437 1.0000 Uiso . . . . .
H641 H -0.0086 0.8948 0.2464 0.0717 0.632 Uiso . . . 1 1
H642 H 0.0405 0.7919 0.2288 0.0717 0.632 Uiso . . . 1 1
H651 H -0.1525 0.8555 0.1496 0.0654 0.632 Uiso . . . 1 1
H652 H -0.1808 0.7525 0.1770 0.0654 0.632 Uiso . . . 1 1
H661 H -0.1759 0.7090 0.0744 0.0590 0.632 Uiso . . . 1 1
H662 H -0.0638 0.6754 0.1194 0.0590 0.632 Uiso . . . 1 1
H671 H -0.0186 0.8566 0.0704 0.0596 0.632 Uiso . . . 1 1
H672 H 0.0292 0.7534 0.0512 0.0596 0.632 Uiso . . . 1 1
H681 H 0.2044 0.8941 0.1207 0.0632 0.632 Uiso . . . 1 1
H682 H 0.1756 0.7910 0.1479 0.0632 0.632 Uiso . . . 1 1
H691 H 0.0898 0.9735 0.1800 0.0715 0.632 Uiso . . . 1 1
H692 H 0.2000 0.9377 0.2248 0.0715 0.632 Uiso . . . 1 1
H841 H 0.1943 0.9751 0.2446 0.0940 0.368 Uiso . . . 1 2
H842 H 0.1701 0.8911 0.2859 0.0940 0.368 Uiso . . . 1 2
H851 H -0.0285 0.9341 0.2410 0.0946 0.368 Uiso . . . 1 2
H852 H -0.0441 0.8093 0.2235 0.0946 0.368 Uiso . . . 1 2
H861 H -0.0083 0.9506 0.1469 0.0944 0.368 Uiso . . . 1 2
H862 H -0.1356 0.8510 0.1355 0.0944 0.368 Uiso . . . 1 2
H871 H 0.0046 0.8171 0.0723 0.0922 0.368 Uiso . . . 1 2
H872 H -0.0165 0.7338 0.1143 0.0922 0.368 Uiso . . . 1 2
H881 H 0.2116 0.9074 0.1381 0.0909 0.368 Uiso . . . 1 2
H882 H 0.2049 0.7847 0.1175 0.0909 0.368 Uiso . . . 1 2
H891 H 0.3078 0.8559 0.2233 0.0921 0.368 Uiso . . . 1 2
H892 H 0.1777 0.7582 0.2107 0.0921 0.368 Uiso . . . 1 2
H701 H 0.1156 0.0934 0.4308 0.1785 0.4000 Uiso . . . 2 1
H702 H 0.2061 0.1198 0.3855 0.1785 0.4000 Uiso . . . 2 1
H711 H 0.2289 -0.0459 0.3674 0.1782 0.4000 Uiso . . . 2 1
H712 H 0.0736 -0.0621 0.3619 0.1782 0.4000 Uiso . . . 2 1
H721 H 0.1244 -0.0739 0.4675 0.1795 0.4000 Uiso . . . 2 1
H722 H 0.1388 -0.1714 0.4201 0.1795 0.4000 Uiso . . . 2 1
H731 H 0.3323 -0.0697 0.5121 0.1814 0.4000 Uiso . . . 2 1
H732 H 0.3585 -0.1134 0.4475 0.1814 0.4000 Uiso . . . 2 1
H741 H 0.4726 0.0724 0.5077 0.1823 0.4000 Uiso . . . 2 1
H742 H 0.4291 0.0441 0.4337 0.1823 0.4000 Uiso . . . 2 1
H751 H 0.2867 0.1287 0.5096 0.1794 0.4000 Uiso . . . 2 1
H752 H 0.3664 0.1909 0.4692 0.1794 0.4000 Uiso . . . 2 1
H901 H 0.0643 0.0683 0.4656 0.1374 0.600 Uiso . . . 2 2
H902 H 0.0178 0.0480 0.3919 0.1374 0.600 Uiso . . . 2 2
H911 H -0.0202 -0.1105 0.4214 0.1390 0.600 Uiso . . . 2 2
H912 H 0.0852 -0.1027 0.3815 0.1390 0.600 Uiso . . . 2 2
H921 H 0.1264 -0.0986 0.5053 0.1420 0.600 Uiso . . . 2 2
H922 H 0.1737 -0.1678 0.4546 0.1420 0.600 Uiso . . . 2 2
H931 H 0.3253 -0.0194 0.5404 0.1442 0.600 Uiso . . . 2 2
H932 H 0.3590 -0.0610 0.4775 0.1442 0.600 Uiso . . . 2 2
H941 H 0.3159 0.1340 0.5198 0.1407 0.600 Uiso . . . 2 2
H942 H 0.4102 0.1084 0.4775 0.1407 0.600 Uiso . . . 2 2
H951 H 0.2279 0.1673 0.4282 0.1371 0.600 Uiso . . . 2 2
H952 H 0.2384 0.0582 0.3901 0.1371 0.600 Uiso . . . 2 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.02449(17) 0.02755(17) 0.02515(17) 0.00529(12) 0.00762(13) 0.00994(12)
S1 0.0311(5) 0.0352(6) 0.0382(6) 0.0075(5) 0.0054(5) 0.0134(4)
C1 0.034(2) 0.039(2) 0.027(2) 0.0125(18) 0.0091(18) 0.0105(18)
C2 0.034(2) 0.051(3) 0.034(2) 0.012(2) 0.0055(19) 0.013(2)
C3 0.038(3) 0.058(3) 0.030(2) 0.009(2) -0.001(2) 0.009(2)
C4 0.042(3) 0.052(3) 0.029(2) 0.003(2) 0.006(2) 0.003(2)
C5 0.037(2) 0.042(3) 0.034(2) 0.0080(19) 0.0141(19) 0.0093(19)
C6 0.030(2) 0.040(2) 0.0212(19) 0.0053(17) 0.0106(17) 0.0047(17)
C7 0.030(2) 0.028(2) 0.043(2) 0.0147(18) 0.0140(19) 0.0094(16)
S2 0.0363(6) 0.0386(6) 0.0277(5) 0.0039(4) 0.0095(4) 0.0165(5)
C8 0.035(2) 0.040(2) 0.031(2) 0.0056(18) 0.0137(18) 0.0183(18)
C9 0.035(2) 0.040(2) 0.037(2) 0.0046(19) 0.0107(19) 0.0126(19)
C10 0.043(3) 0.043(3) 0.037(2) 0.003(2) 0.012(2) 0.019(2)
C11 0.053(3) 0.048(3) 0.034(2) 0.000(2) 0.014(2) 0.015(2)
C12 0.052(3) 0.046(3) 0.032(2) 0.012(2) 0.015(2) 0.017(2)
C13 0.042(2) 0.042(3) 0.027(2) 0.0051(18) 0.0124(19) 0.013(2)
C14 0.039(3) 0.061(3) 0.056(3) 0.016(3) -0.005(2) 0.015(2)
C15 0.059(3) 0.060(4) 0.048(3) -0.010(3) 0.000(3) 0.007(3)
C16 0.069(4) 0.038(3) 0.049(3) 0.011(2) 0.027(3) 0.020(2)
C17 0.085(4) 0.065(4) 0.043(3) 0.001(3) 0.027(3) 0.029(3)
C18 0.080(4) 0.043(3) 0.038(3) 0.013(2) 0.023(3) 0.022(3)
S3 0.0318(5) 0.0298(5) 0.0349(6) 0.0076(4) 0.0096(4) 0.0110(4)
C19 0.031(2) 0.0235(19) 0.038(2) 0.0037(17) 0.0099(18) 0.0067(16)
C20 0.039(2) 0.028(2) 0.065(3) 0.007(2) 0.025(2) 0.0107(18)
C21 0.043(3) 0.035(3) 0.097(5) 0.014(3) 0.028(3) 0.020(2)
C22 0.039(3) 0.037(3) 0.100(5) 0.023(3) 0.006(3) 0.017(2)
C23 0.054(3) 0.042(3) 0.052(3) 0.016(2) 0.001(3) 0.015(2)
C24 0.043(3) 0.035(2) 0.045(3) 0.010(2) 0.007(2) 0.016(2)
C25 0.090(4) 0.041(3) 0.069(4) 0.010(3) 0.056(4) 0.025(3)
C26 0.073(5) 0.065(4) 0.159(8) 0.044(5) 0.012(5) 0.040(4)
C27 0.074(4) 0.052(3) 0.039(3) 0.018(2) 0.025(3) 0.027(3)
P1 0.0252(5) 0.0265(5) 0.0238(5) 0.0052(4) 0.0078(4) 0.0087(4)
C28 0.0268(19) 0.030(2) 0.029(2) 0.0077(16) 0.0067(16) 0.0100(16)
C29 0.034(2) 0.030(2) 0.035(2) 0.0047(17) 0.0113(18) 0.0090(17)
C30 0.041(3) 0.036(2) 0.049(3) 0.009(2) 0.014(2) 0.019(2)
C31 0.043(3) 0.040(2) 0.048(3) 0.018(2) 0.014(2) 0.021(2)
C32 0.049(3) 0.044(3) 0.044(3) 0.022(2) 0.015(2) 0.019(2)
C33 0.036(2) 0.040(2) 0.037(2) 0.0131(19) 0.0120(19) 0.0188(19)
C34 0.0254(19) 0.032(2) 0.0233(19) 0.0034(16) 0.0008(16) 0.0119(16)
C35 0.034(2) 0.039(2) 0.034(2) 0.0086(19) 0.0090(19) 0.0154(19)
C36 0.051(3) 0.047(3) 0.034(2) 0.006(2) 0.016(2) 0.022(2)
C37 0.050(3) 0.043(3) 0.036(2) -0.005(2) 0.006(2) 0.020(2)
C38 0.037(2) 0.033(2) 0.045(3) -0.002(2) 0.003(2) 0.0098(19)
C39 0.031(2) 0.033(2) 0.039(2) 0.0069(18) 0.0096(19) 0.0103(17)
C40 0.027(2) 0.028(2) 0.033(2) 0.0057(17) 0.0098(17) 0.0083(16)
C41 0.029(2) 0.036(2) 0.036(2) 0.0110(18) 0.0115(18) 0.0137(17)
C42 0.041(2) 0.047(3) 0.038(2) 0.017(2) 0.021(2) 0.017(2)
C43 0.031(2) 0.040(2) 0.055(3) 0.008(2) 0.020(2) 0.0089(19)
C44 0.030(2) 0.036(2) 0.049(3) 0.009(2) 0.012(2) 0.0111(18)
C45 0.032(2) 0.034(2) 0.038(2) 0.0120(18) 0.0099(19) 0.0134(17)
P2 0.0233(5) 0.0305(5) 0.0260(5) 0.0060(4) 0.0081(4) 0.0089(4)
C46 0.0243(19) 0.038(2) 0.030(2) 0.0073(18) 0.0069(17) 0.0100(17)
C47 0.035(2) 0.036(2) 0.035(2) 0.0100(19) 0.0114(19) 0.0144(18)
C48 0.037(2) 0.036(2) 0.046(3) 0.008(2) 0.011(2) 0.0148(19)
C49 0.043(3) 0.038(2) 0.054(3) 0.022(2) 0.010(2) 0.014(2)
C50 0.051(3) 0.051(3) 0.042(3) 0.023(2) 0.014(2) 0.018(2)
C51 0.040(2) 0.046(3) 0.034(2) 0.016(2) 0.016(2) 0.018(2)
C52 0.029(2) 0.035(2) 0.026(2) 0.0107(17) 0.0091(16) 0.0155(17)
C53 0.035(2) 0.043(2) 0.036(2) 0.0124(19) 0.0154(19) 0.0171(19)
C54 0.037(2) 0.051(3) 0.036(2) 0.017(2) 0.018(2) 0.021(2)
C55 0.052(3) 0.048(3) 0.034(2) 0.013(2) 0.017(2) 0.026(2)
C56 0.047(3) 0.036(2) 0.038(2) 0.0044(19) 0.016(2) 0.017(2)
C57 0.037(2) 0.039(2) 0.034(2) 0.0119(19) 0.0125(19) 0.0175(19)
C58 0.028(2) 0.039(2) 0.025(2) 0.0088(17) 0.0095(16) 0.0068(17)
C59 0.029(2) 0.052(3) 0.034(2) 0.008(2) 0.0102(18) 0.0154(19)
C60 0.026(2) 0.071(3) 0.039(3) 0.010(2) 0.010(2) 0.012(2)
C61 0.035(3) 0.061(3) 0.047(3) 0.009(3) 0.009(2) -0.001(2)
C62 0.043(3) 0.043(3) 0.045(3) 0.005(2) 0.004(2) 0.000(2)
C63 0.040(2) 0.038(2) 0.031(2) 0.0057(19) 0.0050(19) 0.0083(19)
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S1 . 2.3402(11) yes
Ru1 . C7 . 1.937(4) yes
Ru1 . S3 . 2.3186(11) yes
Ru1 . P1 . 2.4394(11) yes
Ru1 . P2 . 2.3122(11) yes
S1 . C1 . 1.737(5) yes
C1 . C2 . 1.410(6) yes
C1 . C6 . 1.429(6) yes
C2 . C3 . 1.377(7) yes
C2 . C14 . 1.508(7) yes
C3 . C4 . 1.398(8) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.368(7) yes
C4 . C15 . 1.512(7) yes
C5 . C6 . 1.404(6) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.459(6) yes
C7 . S2 . 1.735(4) yes
S2 . C8 . 1.790(4) yes
C8 . C9 . 1.413(6) yes
C8 . C13 . 1.395(6) yes
C9 . C10 . 1.404(6) yes
C9 . C16 . 1.493(7) yes
C10 . C11 . 1.386(7) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.381(7) yes
C11 . C17 . 1.506(7) yes
C12 . C13 . 1.400(6) yes
C12 . H121 . 1.000 no
C13 . C18 . 1.495(7) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
S3 . C19 . 1.780(4) yes
C19 . C20 . 1.409(6) yes
C19 . C24 . 1.401(7) yes
C20 . C21 . 1.385(8) yes
C20 . C25 . 1.517(8) yes
C21 . C22 . 1.378(9) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.381(8) yes
C22 . C26 . 1.515(8) yes
C23 . C24 . 1.399(7) yes
C23 . H231 . 1.000 no
C24 . C27 . 1.495(7) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
P1 . C28 . 1.860(4) yes
P1 . C34 . 1.840(4) yes
P1 . C40 . 1.845(4) yes
C28 . C29 . 1.402(6) yes
C28 . C33 . 1.390(6) yes
C29 . C30 . 1.390(6) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.380(7) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.374(7) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.389(6) yes
C32 . H321 . 1.000 no
C33 . H331 . 1.000 no
C34 . C35 . 1.397(6) yes
C34 . C39 . 1.399(6) yes
C35 . C36 . 1.388(6) yes
C35 . H351 . 1.000 no
C36 . C37 . 1.386(7) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.371(7) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.397(6) yes
C38 . H381 . 1.000 no
C39 . H391 . 1.000 no
C40 . C41 . 1.389(6) yes
C40 . C45 . 1.398(6) yes
C41 . C42 . 1.398(6) yes
C41 . H411 . 1.000 no
C42 . C43 . 1.385(7) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.383(7) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.384(6) yes
C44 . H441 . 1.000 no
C45 . H451 . 1.000 no
P2 . C46 . 1.830(4) yes
P2 . C52 . 1.838(4) yes
P2 . C58 . 1.840(4) yes
C46 . C47 . 1.401(6) yes
C46 . C51 . 1.402(6) yes
C47 . C48 . 1.376(6) yes
C47 . H471 . 1.000 no
C48 . C49 . 1.379(7) yes
C48 . H481 . 1.000 no
C49 . C50 . 1.381(7) yes
C49 . H491 . 1.000 no
C50 . C51 . 1.389(7) yes
C50 . H501 . 1.000 no
C51 . H511 . 1.000 no
C52 . C53 . 1.402(6) yes
C52 . C57 . 1.384(6) yes
C53 . C54 . 1.393(6) yes
C53 . H531 . 1.000 no
C54 . C55 . 1.390(7) yes
C54 . H541 . 1.000 no
C55 . C56 . 1.388(7) yes
C55 . H551 . 1.000 no
C56 . C57 . 1.399(6) yes
C56 . H561 . 1.000 no
C57 . H571 . 1.000 no
C58 . C59 . 1.398(6) yes
C58 . C63 . 1.385(6) yes
C59 . C60 . 1.401(7) yes
C59 . H591 . 1.000 no
C60 . C61 . 1.379(8) yes
C60 . H601 . 1.000 no
C61 . C62 . 1.372(8) yes
C61 . H611 . 1.000 no
C62 . C63 . 1.399(7) yes
C62 . H621 . 1.000 no
C63 . H631 . 1.000 no
C64 . C65 . 1.518(11) yes
C64 . C69 . 1.532(12) yes
C64 . H641 . 1.000 no
C64 . H642 . 1.000 no
C65 . C66 . 1.514(10) yes
C65 . H651 . 1.000 no
C65 . H652 . 1.000 no
C66 . C67 . 1.524(10) yes
C66 . H661 . 1.000 no
C66 . H662 . 1.000 no
C67 . C68 . 1.522(11) yes
C67 . H671 . 1.000 no
C67 . H672 . 1.000 no
C68 . C69 . 1.537(11) yes
C68 . H681 . 1.000 no
C68 . H682 . 1.000 no
C69 . H691 . 1.000 no
C69 . H692 . 1.000 no
C84 . C85 . 1.560(16) yes
C84 . C89 . 1.511(16) yes
C84 . H841 . 1.000 no
C84 . H842 . 1.000 no
C85 . C86 . 1.510(17) yes
C85 . H851 . 1.000 no
C85 . H852 . 1.000 no
C86 . C87 . 1.538(16) yes
C86 . H861 . 1.000 no
C86 . H862 . 1.000 no
C87 . C88 . 1.522(16) yes
C87 . H871 . 1.000 no
C87 . H872 . 1.000 no
C88 . C89 . 1.514(16) yes
C88 . H881 . 1.000 no
C88 . H882 . 1.000 no
C89 . H891 . 1.000 no
C89 . H892 . 1.000 no
C70 . C71 . 1.527(19) yes
C70 . C75 . 1.521(18) yes
C70 . H701 . 1.000 no
C70 . H702 . 1.000 no
C71 . C72 . 1.490(18) yes
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C72 . C73 . 1.528(18) yes
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C73 . C74 . 1.523(18) yes
C73 . H731 . 0.999 no
C73 . H732 . 1.000 no
C74 . C75 . 1.512(18) yes
C74 . H741 . 0.999 no
C74 . H742 . 1.001 no
C75 . H751 . 1.000 no
C75 . H752 . 1.000 no
C90 . C91 . 1.489(15) yes
C90 . C95 . 1.512(17) yes
C90 . H901 . 1.000 no
C90 . H902 . 1.000 no
C91 . C92 . 1.503(16) yes
C91 . H911 . 1.000 no
C91 . H912 . 1.000 no
C92 . C93 . 1.468(15) yes
C92 . H921 . 1.000 no
C92 . H922 . 1.000 no
C93 . C94 . 1.584(16) yes
C93 . H931 . 1.000 no
C93 . H932 . 1.000 no
C94 . C95 . 1.539(16) yes
C94 . H941 . 1.000 no
C94 . H942 . 1.000 no
C95 . H951 . 1.000 no
C95 . H952 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ru1 . C7 . 83.37(13) yes
S1 . Ru1 . S3 . 87.69(4) yes
C7 . Ru1 . S3 . 131.19(12) yes
S1 . Ru1 . P1 . 168.50(4) yes
C7 . Ru1 . P1 . 102.41(13) yes
S3 . Ru1 . P1 . 81.02(4) yes
S1 . Ru1 . P2 . 87.68(4) yes
C7 . Ru1 . P2 . 89.88(12) yes
S3 . Ru1 . P2 . 137.68(4) yes
P1 . Ru1 . P2 . 102.15(4) yes
Ru1 . S1 . C1 . 99.85(15) yes
S1 . C1 . C2 . 122.6(4) yes
S1 . C1 . C6 . 117.2(3) yes
C2 . C1 . C6 . 120.2(4) yes
C1 . C2 . C3 . 118.2(4) yes
C1 . C2 . C14 . 119.6(4) yes
C3 . C2 . C14 . 122.2(4) yes
C2 . C3 . C4 . 122.8(4) yes
C2 . C3 . H31 . 118.578 no
C4 . C3 . H31 . 118.577 no
C3 . C4 . C5 . 118.6(5) yes
C3 . C4 . C15 . 120.7(5) yes
C5 . C4 . C15 . 120.6(5) yes
C4 . C5 . C6 . 121.9(4) yes
C4 . C5 . H51 . 119.061 no
C6 . C5 . H51 . 119.061 no
C1 . C6 . C5 . 118.2(4) yes
C1 . C6 . C7 . 115.5(4) yes
C5 . C6 . C7 . 126.2(4) yes
Ru1 . C7 . C6 . 122.4(3) yes
Ru1 . C7 . S2 . 115.3(2) yes
C6 . C7 . S2 . 122.1(3) yes
C7 . S2 . C8 . 116.5(2) yes
S2 . C8 . C9 . 116.9(3) yes
S2 . C8 . C13 . 121.3(3) yes
C9 . C8 . C13 . 121.2(4) yes
C8 . C9 . C10 . 117.5(4) yes
C8 . C9 . C16 . 122.9(4) yes
C10 . C9 . C16 . 119.6(4) yes
C9 . C10 . C11 . 122.3(4) yes
C9 . C10 . H101 . 118.836 no
C11 . C10 . H101 . 118.835 no
C10 . C11 . C12 . 118.2(4) yes
C10 . C11 . C17 . 120.6(5) yes
C12 . C11 . C17 . 121.1(5) yes
C11 . C12 . C13 . 122.3(4) yes
C11 . C12 . H121 . 118.831 no
C13 . C12 . H121 . 118.831 no
C8 . C13 . C12 . 118.3(4) yes
C8 . C13 . C18 . 122.0(4) yes
C12 . C13 . C18 . 119.7(4) yes
C2 . C14 . H141 . 109.467 no
C2 . C14 . H142 . 109.467 no
H141 . C14 . H142 . 109.475 no
C2 . C14 . H143 . 109.467 no
H141 . C14 . H143 . 109.476 no
H142 . C14 . H143 . 109.476 no
C4 . C15 . H151 . 109.466 no
C4 . C15 . H152 . 109.467 no
H151 . C15 . H152 . 109.476 no
C4 . C15 . H153 . 109.467 no
H151 . C15 . H153 . 109.476 no
H152 . C15 . H153 . 109.477 no
C9 . C16 . H161 . 109.467 no
C9 . C16 . H162 . 109.466 no
H161 . C16 . H162 . 109.476 no
C9 . C16 . H163 . 109.467 no
H161 . C16 . H163 . 109.476 no
H162 . C16 . H163 . 109.476 no
C11 . C17 . H171 . 109.467 no
C11 . C17 . H172 . 109.467 no
H171 . C17 . H172 . 109.475 no
C11 . C17 . H173 . 109.467 no
H171 . C17 . H173 . 109.476 no
H172 . C17 . H173 . 109.476 no
C13 . C18 . H181 . 109.467 no
C13 . C18 . H182 . 109.466 no
H181 . C18 . H182 . 109.476 no
C13 . C18 . H183 . 109.467 no
H181 . C18 . H183 . 109.476 no
H182 . C18 . H183 . 109.476 no
Ru1 . S3 . C19 . 117.34(14) yes
S3 . C19 . C20 . 119.6(4) yes
S3 . C19 . C24 . 120.9(3) yes
C20 . C19 . C24 . 119.3(4) yes
C19 . C20 . C21 . 119.3(5) yes
C19 . C20 . C25 . 120.8(4) yes
C21 . C20 . C25 . 119.8(5) yes
C20 . C21 . C22 . 122.5(5) yes
C20 . C21 . H211 . 118.757 no
C22 . C21 . H211 . 118.758 no
C21 . C22 . C23 . 117.5(5) yes
C21 . C22 . C26 . 121.4(6) yes
C23 . C22 . C26 . 121.1(7) yes
C22 . C23 . C24 . 122.8(5) yes
C22 . C23 . H231 . 118.614 no
C24 . C23 . H231 . 118.613 no
C19 . C24 . C23 . 118.5(5) yes
C19 . C24 . C27 . 121.0(4) yes
C23 . C24 . C27 . 120.4(5) yes
C20 . C25 . H251 . 109.467 no
C20 . C25 . H252 . 109.467 no
H251 . C25 . H252 . 109.476 no
C20 . C25 . H253 . 109.467 no
H251 . C25 . H253 . 109.476 no
H252 . C25 . H253 . 109.476 no
C22 . C26 . H261 . 109.466 no
C22 . C26 . H262 . 109.467 no
H261 . C26 . H262 . 109.475 no
C22 . C26 . H263 . 109.467 no
H261 . C26 . H263 . 109.475 no
H262 . C26 . H263 . 109.477 no
C24 . C27 . H271 . 109.467 no
C24 . C27 . H272 . 109.466 no
H271 . C27 . H272 . 109.476 no
C24 . C27 . H273 . 109.466 no
H271 . C27 . H273 . 109.476 no
H272 . C27 . H273 . 109.476 no
Ru1 . P1 . C28 . 128.51(13) yes
Ru1 . P1 . C34 . 107.29(13) yes
C28 . P1 . C34 . 101.44(18) yes
Ru1 . P1 . C40 . 114.58(14) yes
C28 . P1 . C40 . 98.84(18) yes
C34 . P1 . C40 . 103.00(19) yes
P1 . C28 . C29 . 119.3(3) yes
P1 . C28 . C33 . 123.7(3) yes
C29 . C28 . C33 . 117.1(4) yes
C28 . C29 . C30 . 121.4(4) yes
C28 . C29 . H291 . 119.311 no
C30 . C29 . H291 . 119.311 no
C29 . C30 . C31 . 120.2(4) yes
C29 . C30 . H301 . 119.907 no
C31 . C30 . H301 . 119.908 no
C30 . C31 . C32 . 119.3(4) yes
C30 . C31 . H311 . 120.362 no
C32 . C31 . H311 . 120.362 no
C31 . C32 . C33 . 120.7(4) yes
C31 . C32 . H321 . 119.626 no
C33 . C32 . H321 . 119.626 no
C28 . C33 . C32 . 121.3(4) yes
C28 . C33 . H331 . 119.341 no
C32 . C33 . H331 . 119.342 no
P1 . C34 . C35 . 119.0(3) yes
P1 . C34 . C39 . 122.6(3) yes
C35 . C34 . C39 . 118.2(4) yes
C34 . C35 . C36 . 121.5(4) yes
C34 . C35 . H351 . 119.229 no
C36 . C35 . H351 . 119.228 no
C35 . C36 . C37 . 119.3(4) yes
C35 . C36 . H361 . 120.336 no
C37 . C36 . H361 . 120.335 no
C36 . C37 . C38 . 120.1(4) yes
C36 . C37 . H371 . 119.948 no
C38 . C37 . H371 . 119.947 no
C37 . C38 . C39 . 120.9(4) yes
C37 . C38 . H381 . 119.531 no
C39 . C38 . H381 . 119.531 no
C34 . C39 . C38 . 119.8(4) yes
C34 . C39 . H391 . 120.097 no
C38 . C39 . H391 . 120.097 no
P1 . C40 . C41 . 120.8(3) yes
P1 . C40 . C45 . 120.5(3) yes
C41 . C40 . C45 . 118.6(4) yes
C40 . C41 . C42 . 120.6(4) yes
C40 . C41 . H411 . 119.682 no
C42 . C41 . H411 . 119.682 no
C41 . C42 . C43 . 120.0(4) yes
C41 . C42 . H421 . 120.016 no
C43 . C42 . H421 . 120.016 no
C42 . C43 . C44 . 119.6(4) yes
C42 . C43 . H431 . 120.203 no
C44 . C43 . H431 . 120.204 no
C43 . C44 . C45 . 120.6(4) yes
C43 . C44 . H441 . 119.705 no
C45 . C44 . H441 . 119.705 no
C40 . C45 . C44 . 120.6(4) yes
C40 . C45 . H451 . 119.723 no
C44 . C45 . H451 . 119.723 no
Ru1 . P2 . C46 . 118.87(14) yes
Ru1 . P2 . C52 . 109.75(14) yes
C46 . P2 . C52 . 104.11(18) yes
Ru1 . P2 . C58 . 118.54(13) yes
C46 . P2 . C58 . 101.42(19) yes
C52 . P2 . C58 . 102.00(19) yes
P2 . C46 . C47 . 118.8(3) yes
P2 . C46 . C51 . 123.7(3) yes
C47 . C46 . C51 . 117.5(4) yes
C46 . C47 . C48 . 121.7(4) yes
C46 . C47 . H471 . 119.151 no
C48 . C47 . H471 . 119.150 no
C47 . C48 . C49 . 120.2(4) yes
C47 . C48 . H481 . 119.923 no
C49 . C48 . H481 . 119.923 no
C48 . C49 . C50 . 119.4(4) yes
C48 . C49 . H491 . 120.293 no
C50 . C49 . H491 . 120.294 no
C49 . C50 . C51 . 121.0(4) yes
C49 . C50 . H501 . 119.507 no
C51 . C50 . H501 . 119.507 no
C46 . C51 . C50 . 120.2(4) yes
C46 . C51 . H511 . 119.902 no
C50 . C51 . H511 . 119.902 no
P2 . C52 . C53 . 121.4(3) yes
P2 . C52 . C57 . 119.9(3) yes
C53 . C52 . C57 . 118.7(4) yes
C52 . C53 . C54 . 120.5(4) yes
C52 . C53 . H531 . 119.757 no
C54 . C53 . H531 . 119.757 no
C53 . C54 . C55 . 120.1(4) yes
C53 . C54 . H541 . 119.932 no
C55 . C54 . H541 . 119.932 no
C54 . C55 . C56 . 119.7(4) yes
C54 . C55 . H551 . 120.139 no
C56 . C55 . H551 . 120.139 no
C55 . C56 . C57 . 119.9(4) yes
C55 . C56 . H561 . 120.063 no
C57 . C56 . H561 . 120.062 no
C52 . C57 . C56 . 120.9(4) yes
C52 . C57 . H571 . 119.527 no
C56 . C57 . H571 . 119.527 no
P2 . C58 . C59 . 120.1(3) yes
P2 . C58 . C63 . 120.4(3) yes
C59 . C58 . C63 . 119.4(4) yes
C58 . C59 . C60 . 119.5(4) yes
C58 . C59 . H591 . 120.242 no
C60 . C59 . H591 . 120.242 no
C59 . C60 . C61 . 119.9(5) yes
C59 . C60 . H601 . 120.037 no
C61 . C60 . H601 . 120.038 no
C60 . C61 . C62 . 121.2(5) yes
C60 . C61 . H611 . 119.396 no
C62 . C61 . H611 . 119.396 no
C61 . C62 . C63 . 119.1(5) yes
C61 . C62 . H621 . 120.464 no
C63 . C62 . H621 . 120.463 no
C58 . C63 . C62 . 120.9(4) yes
C58 . C63 . H631 . 119.543 no
C62 . C63 . H631 . 119.542 no
C65 . C64 . C69 . 111.3(7) yes
C65 . C64 . H641 . 109.026 no
C69 . C64 . H641 . 109.025 no
C86 . C64 . H641 . 109.841 no
C65 . C64 . H642 . 109.025 no
C69 . C64 . H642 . 109.025 no
C64 . C65 . C66 . 111.5(7) yes
C64 . C65 . H651 . 108.965 no
C66 . C65 . H651 . 108.966 no
C64 . C65 . H652 . 108.965 no
C66 . C65 . H652 . 108.965 no
H651 . C65 . H652 . 109.467 no
C65 . C66 . C67 . 112.1(7) yes
C65 . C66 . H661 . 108.816 no
C67 . C66 . H661 . 108.816 no
C65 . C66 . H662 . 108.816 no
C67 . C66 . H662 . 108.816 no
H661 . C66 . H662 . 109.467 no
C66 . C67 . C68 . 110.9(7) yes
C66 . C67 . H671 . 109.118 no
C68 . C67 . H671 . 109.117 no
C66 . C67 . H672 . 109.118 no
H671 . C67 . H672 . 109.466 no
C67 . C68 . C69 . 110.9(7) yes
C67 . C68 . H681 . 109.119 no
C69 . C68 . H681 . 109.119 no
C67 . C68 . H682 . 109.118 no
C69 . C68 . H682 . 109.119 no
H681 . C68 . H682 . 109.466 no
C64 . C69 . C68 . 111.7(7) yes
C64 . C69 . H691 . 108.908 no
C68 . C69 . H691 . 108.908 no
C64 . C69 . H692 . 108.908 no
C68 . C69 . H692 . 108.908 no
H691 . C69 . H692 . 109.468 no
C85 . C84 . C89 . 114.0(12) yes
C85 . C84 . H841 . 108.341 no
C89 . C84 . H841 . 108.340 no
C85 . C84 . H842 . 108.341 no
C89 . C84 . H842 . 108.339 no
H841 . C84 . H842 . 109.468 no
C84 . C85 . C86 . 111.9(12) yes
C84 . C85 . H851 . 108.867 no
C86 . C85 . H851 . 108.867 no
C84 . C85 . H852 . 108.867 no
C86 . C85 . H852 . 108.865 no
H851 . C85 . H852 . 109.467 no
C85 . C86 . C87 . 111.9(12) yes
C85 . C86 . H861 . 108.868 no
C87 . C86 . H861 . 108.868 no
C85 . C86 . H862 . 108.871 no
C87 . C86 . H862 . 108.870 no
H861 . C86 . H862 . 109.466 no
C86 . C87 . C88 . 112.1(12) yes
C86 . C87 . H871 . 108.823 no
C88 . C87 . H871 . 108.823 no
C86 . C87 . H872 . 108.823 no
C88 . C87 . H872 . 108.823 no
H871 . C87 . H872 . 109.465 no
C87 . C88 . C89 . 112.9(13) yes
C87 . C88 . H881 . 108.604 no
C89 . C88 . H881 . 108.606 no
C87 . C88 . H882 . 108.604 no
C89 . C88 . H882 . 108.606 no
H881 . C88 . H882 . 109.466 no
C84 . C89 . C88 . 109.8(12) yes
C84 . C89 . H891 . 109.387 no
C88 . C89 . H891 . 109.384 no
C84 . C89 . H892 . 109.388 no
C88 . C89 . H892 . 109.385 no
H891 . C89 . H892 . 109.467 no
C71 . C70 . C75 . 111.7(14) yes
C71 . C70 . H701 . 108.954 no
C75 . C70 . H701 . 108.912 no
C71 . C70 . H702 . 108.930 no
C75 . C70 . H702 . 108.911 no
H701 . C70 . H702 . 109.456 no
C70 . C71 . C72 . 111.4(16) yes
C70 . C71 . H711 . 108.986 no
C72 . C71 . H711 . 109.004 no
C70 . C71 . H712 . 108.958 no
C72 . C71 . H712 . 108.973 no
H711 . C71 . H712 . 109.476 no
C71 . C72 . C73 . 103.3(15) yes
C71 . C72 . H721 . 110.999 no
C73 . C72 . H721 . 110.962 no
C71 . C72 . H722 . 110.995 no
C73 . C72 . H722 . 110.984 no
H721 . C72 . H722 . 109.488 no
C72 . C73 . C74 . 115.7(14) yes
C72 . C73 . H731 . 107.941 no
C74 . C73 . H731 . 107.840 no
C72 . C73 . H732 . 107.883 no
C74 . C73 . H732 . 107.854 no
H731 . C73 . H732 . 109.512 no
C73 . C74 . C75 . 112.5(15) yes
C73 . C74 . H741 . 108.769 no
C75 . C74 . H741 . 108.743 no
C73 . C74 . H742 . 108.700 no
C75 . C74 . H742 . 108.640 no
H741 . C74 . H742 . 109.417 no
C70 . C75 . C74 . 110.2(15) yes
C70 . C75 . H751 . 109.295 no
C74 . C75 . H751 . 109.236 no
C70 . C75 . H752 . 109.291 no
C74 . C75 . H752 . 109.293 no
H751 . C75 . H752 . 109.471 no
C91 . C90 . C95 . 107.7(11) yes
C91 . C90 . H901 . 109.920 no
C95 . C90 . H901 . 109.920 no
C91 . C90 . H902 . 109.917 no
C95 . C90 . H902 . 109.907 no
H901 . C90 . H902 . 109.473 no
C90 . C91 . C92 . 114.2(11) yes
C90 . C91 . H911 . 108.275 no
C92 . C91 . H911 . 108.275 no
C90 . C91 . H912 . 108.278 no
C92 . C91 . H912 . 108.269 no
H911 . C91 . H912 . 109.468 no
C91 . C92 . H921 . 106.775 no
C93 . C92 . H921 . 106.785 no
C91 . C92 . H922 . 106.777 no
C93 . C92 . H922 . 106.779 no
H921 . C92 . H922 . 109.455 no
C92 . C93 . C94 . 115.7(11) yes
C92 . C93 . H931 . 107.876 no
C94 . C93 . H931 . 107.914 no
C92 . C93 . H932 . 107.893 no
C94 . C93 . H932 . 107.919 no
H931 . C93 . H932 . 109.453 no
C93 . C94 . C95 . 114.2(11) yes
C93 . C94 . H941 . 108.258 no
C95 . C94 . H941 . 108.294 no
C93 . C94 . H942 . 108.260 no
C95 . C94 . H942 . 108.310 no
H941 . C94 . H942 . 109.468 no
C90 . C95 . C94 . 111.4(12) yes
C90 . C95 . H951 . 109.008 no
C94 . C95 . H951 . 108.982 no
C90 . C95 . H952 . 109.006 no
C94 . C95 . H952 . 108.981 no
H951 . C95 . H952 . 109.480 no


# Attachment '4.cif'

data_ARC1185
_database_code_depnum_ccdc_archive 'CCDC 287812'
#=============================================================
# Diffractometer details
#=============================================================
_diffrn_measurement_device_type  
;
Nonius KappaCCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction        
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
#=============================================================
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          ?
_exptl_crystal_thermal_history   
;
The material was crystallised at ambient temperature. A suitable crystal
was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
;
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;
Geometric restraints were applied to the disordered ethyl groups C9-C60,
C11-C62 and C21-C72. The C(phenyl)-C(methylene) distances were restrained to
1.52(2) \%A, the C(methylene)-C(methyl) to 1.54(2) \%A and the C-C-C angles
to 112(2) \%. Similarity restraints were applied to the displacement
parameters of directly-bonded atoms.

The two hydrogens attached to C7 were located in a difference Fourier map and
their coordinates and isotropic displacement parameters subsequently refined.
All other hydrogen atoms were positioned geometrically.
;

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

_cell_length_a                   12.2271(2)
_cell_angle_alpha                94.6820(6)
_cell_length_b                   12.4745(2)
_cell_angle_beta                 106.8104(6)
_cell_length_c                   18.4853(2)
_cell_angle_gamma                110.8996(6)
_cell_volume                     2467.02(6)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676
94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            2
_chemical_formula_sum            ' C54 H66 P1 Ru1 S3 '
_chemical_formula_moiety         ' C54 H66 P1 Ru1 S3 '
_chemical_compound_source        
;
synthesis as described
;
_chemical_formula_weight         943.36

_cell_measurement_reflns_used    33343
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       ' block '
_exptl_crystal_colour            ' dark brown '
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.16

_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             994
_exptl_absorpt_coefficient_mu    0.511

_diffrn_measurement_method       \w

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.94

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            33343
_reflns_number_total             11158
_diffrn_reflns_av_R_equivalents  0.025

_diffrn_reflns_theta_min         5.108
_diffrn_reflns_theta_max         27.448
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        26.899
_diffrn_measured_fraction_theta_full 0.992

_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_refine_diff_density_min         -0.59
_refine_diff_density_max         0.85

_refine_ls_number_reflns         9578
_refine_ls_number_restraints     30
_refine_ls_number_parameters     537

#_refine_ls_R_factor_ref 0.0286
_refine_ls_wR_factor_ref         0.0315
_refine_ls_goodness_of_fit_ref   1.1121

#_reflns_number_all 11158
_refine_ls_R_factor_all          0.0359
_refine_ls_wR_factor_all         0.0375

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                9578
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_gt          0.0315

_refine_ls_shift/su_max          0.023997
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.05 -0.294 0.975 0.802E-01
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_disorder_assembly
_atom_site_refinement_disorder_group
Ru1 Ru 0.557023(12) 0.989298(11) 0.286888(8) 0.0153 1.0000 Uani . . . . .
S1 S 0.58270(4) 1.16574(4) 0.34787(2) 0.0203 1.0000 Uani . . . . .
C1 C 0.45684(16) 1.20205(16) 0.29888(10) 0.0208 1.0000 Uani . . . . .
C2 C 0.34554(17) 1.11802(16) 0.24518(10) 0.0213 1.0000 Uani . . . . .
C3 C 0.24992(17) 1.15260(17) 0.20929(12) 0.0268 1.0000 Uani . . . . .
C4 C 0.2623(2) 1.26821(19) 0.22636(13) 0.0334 1.0000 Uani D U . . .
C5 C 0.3726(2) 1.34960(18) 0.28024(13) 0.0317 1.0000 Uani . . . . .
C6 C 0.47125(19) 1.31976(17) 0.31734(12) 0.0270 1.0000 Uani D U . . .
C7 C 0.32649(16) 0.99074(16) 0.22817(10) 0.0202 1.0000 Uani . . . . .
C8 C 0.20591(16) 0.90852(17) 0.16457(11) 0.0254 1.0000 Uani . . . . .
C9 C 0.1628(5) 1.3128(5) 0.1981(3) 0.0353(11) 0.525(11) Uiso D U P 1 1
C10 C 0.0364(5) 1.2362(5) 0.1998(4) 0.0489(15) 0.525(11) Uiso D U P 1 1
C59 C 0.1479(5) 1.2912(5) 0.1789(4) 0.0342(12) 0.475(11) Uiso D U P 1 2
C60 C 0.0693(6) 1.2853(6) 0.2345(4) 0.0477(15) 0.475(11) Uiso D U P 1 2
C11 C 0.5894(5) 1.4073(5) 0.3816(3) 0.0379(10) 0.653(7) Uiso D U P 2 1
C12 C 0.6029(4) 1.5324(4) 0.3919(3) 0.0543(11) 0.653(7) Uiso D U P 2 1
C61 C 0.5879(9) 1.4167(9) 0.3704(5) 0.0380(15) 0.347(7) Uiso D U P 2 2
C62 C 0.5653(7) 1.4539(7) 0.4458(4) 0.0498(18) 0.347(7) Uiso D U P 2 2
S2 S 0.62940(4) 1.03816(4) 0.18818(2) 0.0182 1.0000 Uani . . . . .
C13 C 0.52730(16) 1.09154(15) 0.12654(10) 0.0195 1.0000 Uani . . . . .
C14 C 0.41959(17) 1.01234(16) 0.06587(10) 0.0227 1.0000 Uani . . . . .
C15 C 0.34219(19) 1.05652(19) 0.01871(12) 0.0320 1.0000 Uani . . . . .
C16 C 0.3672(2) 1.1754(2) 0.02968(14) 0.0387 1.0000 Uani D U . . .
C17 C 0.4747(2) 1.25219(18) 0.08823(13) 0.0319 1.0000 Uani . . . . .
C18 C 0.55666(17) 1.21326(16) 0.13672(11) 0.0234 1.0000 Uani . . . . .
C19 C 0.38883(18) 0.88269(16) 0.05301(11) 0.0253 1.0000 Uani . . . . .
C20 C 0.2692(2) 0.80574(19) -0.01361(12) 0.0347 1.0000 Uani . . . . .
C21 C 0.2824(5) 1.2127(5) -0.0312(4) 0.0392(11) 0.539(15) Uiso D U P 3 1
C22 C 0.1463(5) 1.1620(6) -0.0216(5) 0.0519(15) 0.539(15) Uiso D U P 3 1
C71 C 0.2736(5) 1.2280(5) -0.0105(5) 0.0387(13) 0.461(15) Uiso D U P 3 2
C72 C 0.1445(5) 1.1405(6) -0.0508(5) 0.0455(16) 0.461(15) Uiso D U P 3 2
C23 C 0.67563(18) 1.29864(16) 0.19835(11) 0.0253 1.0000 Uani . . . . .
C24 C 0.6964(2) 1.42778(18) 0.20651(14) 0.0367 1.0000 Uani . . . . .
S3 S 0.48576(4) 0.80173(4) 0.30816(3) 0.0205 1.0000 Uani . . . . .
C25 C 0.32935(16) 0.71382(14) 0.24826(10) 0.0191 1.0000 Uani . . . . .
C26 C 0.30374(17) 0.65496(15) 0.17308(10) 0.0209 1.0000 Uani . . . . .
C27 C 0.17978(17) 0.58415(15) 0.12884(10) 0.0230 1.0000 Uani . . . . .
C28 C 0.08273(17) 0.56712(15) 0.15721(11) 0.0230 1.0000 Uani . . . . .
C29 C 0.11162(17) 0.62348(16) 0.23270(11) 0.0235 1.0000 Uani . . . . .
C30 C 0.23260(16) 0.69746(15) 0.27881(10) 0.0206 1.0000 Uani . . . . .
C31 C 0.40416(18) 0.65979(17) 0.13974(12) 0.0274 1.0000 Uani . . . . .
C32 C 0.4560(2) 0.5675(2) 0.16064(16) 0.0418 1.0000 Uani . . . . .
C33 C -0.05065(18) 0.49262(17) 0.10718(12) 0.0297 1.0000 Uani . . . . .
C34 C -0.1208(2) 0.5669(2) 0.07465(13) 0.0358 1.0000 Uani . . . . .
C35 C 0.25644(18) 0.75439(18) 0.36053(11) 0.0290 1.0000 Uani . . . . .
C36 C 0.2927(3) 0.6833(2) 0.41919(13) 0.0470 1.0000 Uani . . . . .
P1 P 0.74587(4) 1.00805(4) 0.36385(2) 0.0161 1.0000 Uani . . . . .
C37 C 0.82728(15) 0.94084(15) 0.31881(10) 0.0184 1.0000 Uani . . . . .
C38 C 0.95491(18) 0.99416(18) 0.33510(13) 0.0321 1.0000 Uani . . . . .
C39 C 1.01557(19) 0.9362(2) 0.30468(15) 0.0411 1.0000 Uani . . . . .
C40 C 0.94949(19) 0.82554(18) 0.25857(12) 0.0305 1.0000 Uani . . . . .
C41 C 0.82231(19) 0.77258(18) 0.24156(13) 0.0324 1.0000 Uani . . . . .
C42 C 0.76104(17) 0.83000(17) 0.27118(13) 0.0299 1.0000 Uani . . . . .
C43 C 0.73536(15) 0.93803(15) 0.44600(9) 0.0188 1.0000 Uani . . . . .
C44 C 0.78897(17) 0.85840(16) 0.46534(10) 0.0237 1.0000 Uani . . . . .
C45 C 0.77305(19) 0.80325(18) 0.52645(12) 0.0293 1.0000 Uani . . . . .
C46 C 0.70411(19) 0.82748(19) 0.56801(11) 0.0307 1.0000 Uani . . . . .
C47 C 0.65110(18) 0.90750(19) 0.54927(11) 0.0292 1.0000 Uani . . . . .
C48 C 0.66621(17) 0.96261(17) 0.48848(11) 0.0248 1.0000 Uani . . . . .
C49 C 0.86027(15) 1.15787(15) 0.40848(11) 0.0210 1.0000 Uani . . . . .
C50 C 0.91963(18) 1.19443(18) 0.48844(12) 0.0295 1.0000 Uani . . . . .
C51 C 1.0075(2) 1.3094(2) 0.52000(14) 0.0396 1.0000 Uani . . . . .
C52 C 1.0364(2) 1.38719(18) 0.47245(16) 0.0405 1.0000 Uani . . . . .
C53 C 0.9778(2) 1.35158(18) 0.39353(16) 0.0396 1.0000 Uani . . . . .
C54 C 0.88959(18) 1.23712(17) 0.36104(13) 0.0305 1.0000 Uani . . . . .
H1 H 0.333(2) 0.9616(19) 0.2750(13) 0.022(5) 1.0000 Uiso . . . . .
H2 H 0.394(2) 0.9855(19) 0.2100(12) 0.024(5) 1.0000 Uiso . . . . .
H31 H 0.1708 1.0931 0.1705 0.0342 1.0000 Uiso . . . . .
H51 H 0.3819 1.4325 0.2929 0.0437 1.0000 Uiso . . . . .
H81 H 0.2034 0.8272 0.1584 0.0297 1.0000 Uiso . . . . .
H82 H 0.1330 0.9088 0.1788 0.0297 1.0000 Uiso . . . . .
H83 H 0.2023 0.9357 0.1149 0.0297 1.0000 Uiso . . . . .
H91 H 0.1902 1.3917 0.2311 0.0424 0.5248 Uiso . . . 1 1
H92 H 0.1537 1.3208 0.1435 0.0424 0.5248 Uiso . . . 1 1
H101 H -0.0239 1.2729 0.1800 0.0587 0.5248 Uiso . . . 1 1
H102 H 0.0429 1.2278 0.2541 0.0587 0.5248 Uiso . . . 1 1
H103 H 0.0065 1.1570 0.1665 0.0587 0.5248 Uiso . . . 1 1
H591 H 0.1755 1.3703 0.1654 0.0411 0.4752 Uiso . . . 1 2
H592 H 0.0978 1.2297 0.1306 0.0411 0.4752 Uiso . . . 1 2
H601 H -0.0065 1.2994 0.2078 0.0572 0.4752 Uiso . . . 1 2
H602 H 0.1213 1.3467 0.2828 0.0572 0.4752 Uiso . . . 1 2
H603 H 0.0436 1.2061 0.2479 0.0572 0.4752 Uiso . . . 1 2
H111 H 0.5894 1.3816 0.4314 0.0455 0.6530 Uiso . . . 2 1
H112 H 0.6631 1.4044 0.3695 0.0455 0.6530 Uiso . . . 2 1
H121 H 0.6823 1.5821 0.4348 0.0652 0.6530 Uiso . . . 2 1
H122 H 0.5308 1.5379 0.4049 0.0652 0.6530 Uiso . . . 2 1
H123 H 0.6045 1.5607 0.3430 0.0652 0.6530 Uiso . . . 2 1
H611 H 0.6102 1.4852 0.3449 0.0456 0.3470 Uiso . . . 2 2
H612 H 0.6573 1.3891 0.3834 0.0456 0.3470 Uiso . . . 2 2
H621 H 0.6429 1.5189 0.4819 0.0598 0.3470 Uiso . . . 2 2
H622 H 0.4958 1.4812 0.4326 0.0598 0.3470 Uiso . . . 2 2
H623 H 0.5428 1.3852 0.4711 0.0598 0.3470 Uiso . . . 2 2
H151 H 0.2663 1.0010 -0.0244 0.0357 1.0000 Uiso . . . . .
H171 H 0.4939 1.3381 0.0959 0.0402 1.0000 Uiso . . . . .
H191 H 0.4597 0.8702 0.0426 0.0287 1.0000 Uiso . . . . .
H192 H 0.3808 0.8562 0.1015 0.0287 1.0000 Uiso . . . . .
H201 H 0.2576 0.7217 -0.0171 0.0365 1.0000 Uiso . . . . .
H202 H 0.2754 0.8296 -0.0631 0.0365 1.0000 Uiso . . . . .
H203 H 0.1965 0.8156 -0.0042 0.0365 1.0000 Uiso . . . . .
H211 H 0.3157 1.3002 -0.0230 0.0471 0.5393 Uiso . . . 3 1
H212 H 0.2762 1.1793 -0.0840 0.0471 0.5393 Uiso . . . 3 1
H221 H 0.0875 1.1847 -0.0608 0.0622 0.5393 Uiso . . . 3 1
H222 H 0.1537 1.1954 0.0315 0.0622 0.5393 Uiso . . . 3 1
H223 H 0.1141 1.0745 -0.0296 0.0622 0.5393 Uiso . . . 3 1
H711 H 0.2718 1.2855 0.0298 0.0465 0.4607 Uiso . . . 3 2
H712 H 0.3040 1.2697 -0.0492 0.0465 0.4607 Uiso . . . 3 2
H721 H 0.0905 1.1813 -0.0749 0.0545 0.4607 Uiso . . . 3 2
H722 H 0.1118 1.0985 -0.0128 0.0545 0.4607 Uiso . . . 3 2
H723 H 0.1440 1.0828 -0.0918 0.0545 0.4607 Uiso . . . 3 2
H231 H 0.7471 1.2901 0.1863 0.0304 1.0000 Uiso . . . . .
H232 H 0.6751 1.2764 0.2491 0.0304 1.0000 Uiso . . . . .
H241 H 0.7773 1.4762 0.2486 0.0428 1.0000 Uiso . . . . .
H242 H 0.6988 1.4527 0.1567 0.0428 1.0000 Uiso . . . . .
H243 H 0.6268 1.4390 0.2195 0.0428 1.0000 Uiso . . . . .
H271 H 0.1604 0.5443 0.0748 0.0261 1.0000 Uiso . . . . .
H291 H 0.0430 0.6103 0.2544 0.0284 1.0000 Uiso . . . . .
H311 H 0.4738 0.7392 0.1602 0.0337 1.0000 Uiso . . . . .
H312 H 0.3683 0.6465 0.0822 0.0337 1.0000 Uiso . . . . .
H321 H 0.5219 0.5740 0.1374 0.0570 1.0000 Uiso . . . . .
H322 H 0.4927 0.5803 0.2181 0.0570 1.0000 Uiso . . . . .
H323 H 0.3873 0.4875 0.1401 0.0570 1.0000 Uiso . . . . .
H331 H -0.0939 0.4441 0.1390 0.0317 1.0000 Uiso . . . . .
H332 H -0.0509 0.4399 0.0633 0.0317 1.0000 Uiso . . . . .
H341 H -0.2084 0.5146 0.0420 0.0408 1.0000 Uiso . . . . .
H342 H -0.1216 0.6196 0.1181 0.0408 1.0000 Uiso . . . . .
H343 H -0.0786 0.6154 0.0425 0.0408 1.0000 Uiso . . . . .
H351 H 0.3256 0.8339 0.3742 0.0336 1.0000 Uiso . . . . .
H352 H 0.1790 0.7623 0.3629 0.0336 1.0000 Uiso . . . . .
H361 H 0.3074 0.7242 0.4721 0.0548 1.0000 Uiso . . . . .
H362 H 0.3705 0.6753 0.4176 0.0548 1.0000 Uiso . . . . .
H363 H 0.2239 0.6037 0.4064 0.0548 1.0000 Uiso . . . . .
H381 H 1.0036 1.0743 0.3687 0.0361 1.0000 Uiso . . . . .
H391 H 1.1076 0.9753 0.3164 0.0473 1.0000 Uiso . . . . .
H401 H 0.9935 0.7838 0.2375 0.0398 1.0000 Uiso . . . . .
H411 H 0.7740 0.6925 0.2078 0.0388 1.0000 Uiso . . . . .
H421 H 0.6687 0.7914 0.2582 0.0348 1.0000 Uiso . . . . .
H441 H 0.8390 0.8406 0.4354 0.0288 1.0000 Uiso . . . . .
H451 H 0.8117 0.7460 0.5403 0.0361 1.0000 Uiso . . . . .
H461 H 0.6924 0.7874 0.6116 0.0362 1.0000 Uiso . . . . .
H471 H 0.6019 0.9255 0.5797 0.0358 1.0000 Uiso . . . . .
H481 H 0.6276 1.0200 0.4750 0.0304 1.0000 Uiso . . . . .
H501 H 0.8993 1.1384 0.5230 0.0326 1.0000 Uiso . . . . .
H511 H 1.0497 1.3356 0.5772 0.0424 1.0000 Uiso . . . . .
H521 H 1.0997 1.4692 0.4953 0.0440 1.0000 Uiso . . . . .
H531 H 0.9987 1.4081 0.3593 0.0448 1.0000 Uiso . . . . .
H541 H 0.8474 1.2120 0.3038 0.0339 1.0000 Uiso . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01236(6) 0.01594(7) 0.01764(7) 0.00330(5) 0.00514(5) 0.00572(5)
S1 0.01917(19) 0.0218(2) 0.02064(19) 0.00101(16) 0.00625(16) 0.01031(16)
C1 0.0214(8) 0.0241(9) 0.0232(8) 0.0074(7) 0.0115(7) 0.0124(7)
C2 0.0223(8) 0.0240(9) 0.0247(8) 0.0111(7) 0.0136(7) 0.0117(7)
C3 0.0217(9) 0.0299(10) 0.0339(10) 0.0141(8) 0.0105(8) 0.0136(8)
C4 0.0345(10) 0.0329(10) 0.0457(12) 0.0208(9) 0.0210(9) 0.0196(9)
C5 0.0391(11) 0.0261(10) 0.0441(12) 0.0154(8) 0.0228(9) 0.0206(9)
C6 0.0311(9) 0.0254(9) 0.0333(10) 0.0080(7) 0.0176(7) 0.0152(7)
C7 0.0185(8) 0.0231(8) 0.0231(8) 0.0076(7) 0.0088(7) 0.0108(7)
C8 0.0176(8) 0.0277(9) 0.0290(9) 0.0063(7) 0.0066(7) 0.0078(7)
S2 0.01734(19) 0.01959(19) 0.02051(19) 0.00520(15) 0.00874(15) 0.00864(15)
C13 0.0196(8) 0.0206(8) 0.0214(8) 0.0065(6) 0.0097(7) 0.0091(7)
C14 0.0219(8) 0.0243(9) 0.0218(8) 0.0073(7) 0.0093(7) 0.0072(7)
C15 0.0255(9) 0.0353(11) 0.0286(10) 0.0108(8) 0.0027(8) 0.0090(8)
C16 0.0358(11) 0.0360(11) 0.0422(12) 0.0170(9) 0.0094(9) 0.0131(9)
C17 0.0332(10) 0.0261(10) 0.0412(11) 0.0149(8) 0.0132(9) 0.0152(8)
C18 0.0240(9) 0.0221(9) 0.0284(9) 0.0090(7) 0.0137(7) 0.0096(7)
C19 0.0262(9) 0.0228(9) 0.0229(9) 0.0027(7) 0.0078(7) 0.0060(7)
C20 0.0306(10) 0.0302(10) 0.0304(10) -0.0019(8) 0.0072(8) 0.0022(8)
C23 0.0262(9) 0.0185(8) 0.0313(9) 0.0042(7) 0.0122(8) 0.0073(7)
C24 0.0393(12) 0.0208(9) 0.0470(13) 0.0047(9) 0.0154(10) 0.0086(8)
S3 0.01552(18) 0.01730(19) 0.0252(2) 0.00549(16) 0.00412(16) 0.00462(15)
C25 0.0175(8) 0.0148(7) 0.0229(8) 0.0047(6) 0.0054(6) 0.0052(6)
C26 0.0236(8) 0.0161(8) 0.0240(8) 0.0047(6) 0.0092(7) 0.0081(7)
C27 0.0249(9) 0.0180(8) 0.0223(8) -0.0007(6) 0.0049(7) 0.0080(7)
C28 0.0205(8) 0.0154(8) 0.0277(9) 0.0011(7) 0.0040(7) 0.0052(6)
C29 0.0206(8) 0.0214(8) 0.0291(9) 0.0053(7) 0.0102(7) 0.0075(7)
C30 0.0198(8) 0.0192(8) 0.0224(8) 0.0051(6) 0.0073(7) 0.0070(7)
C31 0.0281(9) 0.0251(9) 0.0311(10) 0.0044(7) 0.0145(8) 0.0096(8)
C32 0.0430(13) 0.0363(12) 0.0631(15) 0.0137(11) 0.0305(12) 0.0243(10)
C33 0.0207(9) 0.0233(9) 0.0352(10) -0.0024(8) 0.0032(8) 0.0044(7)
C34 0.0300(10) 0.0399(12) 0.0320(10) -0.0041(9) 0.0013(8) 0.0175(9)
C35 0.0265(9) 0.0329(10) 0.0246(9) 0.0007(8) 0.0109(8) 0.0078(8)
C36 0.0577(15) 0.0522(15) 0.0272(11) 0.0127(10) 0.0145(10) 0.0165(12)
P1 0.01295(18) 0.01697(19) 0.01825(19) 0.00205(15) 0.00467(15) 0.00675(15)
C37 0.0181(8) 0.0206(8) 0.0187(8) 0.0042(6) 0.0070(6) 0.0098(6)
C38 0.0178(9) 0.0314(10) 0.0410(11) -0.0089(8) 0.0099(8) 0.0065(8)
C39 0.0189(9) 0.0430(12) 0.0563(14) -0.0093(10) 0.0153(9) 0.0089(9)
C40 0.0280(10) 0.0329(10) 0.0384(11) 0.0023(8) 0.0175(8) 0.0172(8)
C41 0.0286(10) 0.0244(9) 0.0440(12) -0.0027(8) 0.0144(9) 0.0107(8)
C42 0.0193(9) 0.0253(9) 0.0423(11) -0.0032(8) 0.0111(8) 0.0074(7)
C43 0.0149(7) 0.0210(8) 0.0163(7) 0.0004(6) 0.0028(6) 0.0054(6)
C44 0.0223(8) 0.0271(9) 0.0226(8) 0.0048(7) 0.0068(7) 0.0115(7)
C45 0.0320(10) 0.0286(10) 0.0296(10) 0.0101(8) 0.0100(8) 0.0144(8)
C46 0.0319(10) 0.0339(10) 0.0246(9) 0.0106(8) 0.0113(8) 0.0090(8)
C47 0.0264(9) 0.0386(11) 0.0245(9) 0.0052(8) 0.0131(8) 0.0120(8)
C48 0.0231(9) 0.0301(9) 0.0229(8) 0.0028(7) 0.0075(7) 0.0133(7)
C49 0.0138(7) 0.0192(8) 0.0288(9) 0.0001(7) 0.0055(7) 0.0077(6)
C50 0.0222(9) 0.0290(10) 0.0303(10) -0.0056(8) 0.0068(8) 0.0068(8)
C51 0.0287(10) 0.0349(11) 0.0423(12) -0.0156(9) 0.0067(9) 0.0075(9)
C52 0.0245(10) 0.0200(9) 0.0655(15) -0.0083(10) 0.0072(10) 0.0062(8)
C53 0.0262(10) 0.0218(10) 0.0639(15) 0.0094(10) 0.0092(10) 0.0066(8)
C54 0.0210(9) 0.0241(9) 0.0396(11) 0.0060(8) 0.0037(8) 0.0067(7)
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S1 . 2.2607(4) yes
Ru1 . S2 . 2.2836(4) yes
Ru1 . S3 . 2.2983(4) yes
Ru1 . P1 . 2.2518(4) yes
S1 . C1 . 1.7753(18) yes
C1 . C2 . 1.402(3) yes
C1 . C6 . 1.415(3) yes
C2 . C3 . 1.397(2) yes
C2 . C7 . 1.512(2) yes
C3 . C4 . 1.395(3) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.387(3) yes
C4 . C9 . 1.491(5) yes
C4 . C59 . 1.557(6) yes
C5 . C6 . 1.395(3) yes
C5 . H51 . 1.000 no
C6 . C11 . 1.536(6) yes
C6 . C61 . 1.492(10) yes
C7 . C8 . 1.526(2) yes
C7 . H1 . 0.96(2) no
C7 . H2 . 1.00(2) no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . C10 . 1.511(7) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C59 . C60 . 1.587(8) yes
C59 . H591 . 1.000 no
C59 . H592 . 1.000 no
C60 . H601 . 1.000 no
C60 . H602 . 1.000 no
C60 . H603 . 1.000 no
C11 . C12 . 1.499(7) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C61 . C62 . 1.561(11) yes
C61 . H611 . 1.000 no
C61 . H612 . 1.000 no
C62 . H621 . 1.000 no
C62 . H622 . 1.000 no
C62 . H623 . 1.000 no
S2 . C13 . 1.7874(18) yes
C13 . C14 . 1.416(2) yes
C13 . C18 . 1.413(2) yes
C14 . C15 . 1.390(3) yes
C14 . C19 . 1.505(3) yes
C15 . C16 . 1.387(3) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.388(3) yes
C16 . C21 . 1.521(5) yes
C16 . C71 . 1.555(6) yes
C17 . C18 . 1.394(3) yes
C17 . H171 . 1.000 no
C18 . C23 . 1.512(3) yes
C19 . C20 . 1.530(3) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . C22 . 1.624(9) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C71 . C72 . 1.482(8) yes
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C72 . H723 . 1.000 no
C23 . C24 . 1.526(3) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
S3 . C25 . 1.7796(17) yes
C25 . C26 . 1.409(2) yes
C25 . C30 . 1.412(2) yes
C26 . C27 . 1.399(2) yes
C26 . C31 . 1.511(3) yes
C27 . C28 . 1.388(3) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.394(3) yes
C28 . C33 . 1.512(2) yes
C29 . C30 . 1.391(2) yes
C29 . H291 . 1.000 no
C30 . C35 . 1.515(3) yes
C31 . C32 . 1.526(3) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C32 . H323 . 1.000 no
C33 . C34 . 1.522(3) yes
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . C36 . 1.523(3) yes
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
P1 . C37 . 1.8297(17) yes
P1 . C43 . 1.8261(18) yes
P1 . C49 . 1.8291(18) yes
C37 . C38 . 1.387(2) yes
C37 . C42 . 1.390(3) yes
C38 . C39 . 1.395(3) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.378(3) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.380(3) yes
C40 . H401 . 1.000 no
C41 . C42 . 1.389(3) yes
C41 . H411 . 1.000 no
C42 . H421 . 1.000 no
C43 . C44 . 1.390(2) yes
C43 . C48 . 1.398(2) yes
C44 . C45 . 1.395(3) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.382(3) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.387(3) yes
C46 . H461 . 1.000 no
C47 . C48 . 1.387(3) yes
C47 . H471 . 1.000 no
C48 . H481 . 1.000 no
C49 . C50 . 1.397(3) yes
C49 . C54 . 1.395(3) yes
C50 . C51 . 1.398(3) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.383(4) yes
C51 . H511 . 1.000 no
C52 . C53 . 1.379(4) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.396(3) yes
C53 . H531 . 1.000 no
C54 . H541 . 1.000 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ru1 . S2 . 101.758(16) yes
S1 . Ru1 . S3 . 134.486(17) yes
S2 . Ru1 . S3 . 123.737(16) yes
S1 . Ru1 . P1 . 91.742(16) yes
S2 . Ru1 . P1 . 91.863(16) yes
S3 . Ru1 . P1 . 86.008(15) yes
Ru1 . S1 . C1 . 109.74(6) yes
S1 . C1 . C2 . 122.12(13) yes
S1 . C1 . C6 . 117.41(14) yes
C2 . C1 . C6 . 120.45(16) yes
C1 . C2 . C3 . 119.05(17) yes
C1 . C2 . C7 . 120.91(15) yes
C3 . C2 . C7 . 120.00(17) yes
C2 . C3 . C4 . 121.47(19) yes
C2 . C3 . H31 . 119.264 no
C4 . C3 . H31 . 119.264 no
C3 . C4 . C5 . 118.51(18) yes
C3 . C4 . C9 . 126.3(3) yes
C5 . C4 . C9 . 114.9(3) yes
C3 . C4 . C59 . 114.3(3) yes
C5 . C4 . C59 . 127.2(3) yes
C4 . C5 . C6 . 122.27(18) yes
C4 . C5 . H51 . 118.866 no
C6 . C5 . H51 . 118.866 no
C1 . C6 . C5 . 118.24(18) yes
C1 . C6 . C11 . 119.2(3) yes
C5 . C6 . C11 . 122.3(3) yes
C1 . C6 . C61 . 124.6(4) yes
C5 . C6 . C61 . 117.1(4) yes
C2 . C7 . C8 . 116.49(15) yes
C2 . C7 . H1 . 108.9(13) no
C8 . C7 . H1 . 109.6(13) no
C2 . C7 . H2 . 108.8(13) no
C8 . C7 . H2 . 104.7(13) no
H1 . C7 . H2 . 108.0(18) no
C7 . C8 . H81 . 109.467 no
C7 . C8 . H82 . 109.467 no
H81 . C8 . H82 . 109.476 no
C7 . C8 . H83 . 109.467 no
H81 . C8 . H83 . 109.476 no
H82 . C8 . H83 . 109.476 no
C4 . C9 . C10 . 115.2(4) yes
C4 . C9 . H91 . 108.029 no
C10 . C9 . H91 . 108.029 no
C4 . C9 . H92 . 108.029 no
C10 . C9 . H92 . 108.029 no
H91 . C9 . H92 . 109.467 no
C9 . C10 . H101 . 109.467 no
C9 . C10 . H102 . 109.467 no
H101 . C10 . H102 . 109.476 no
C9 . C10 . H103 . 109.467 no
H101 . C10 . H103 . 109.476 no
H102 . C10 . H103 . 109.476 no
C4 . C59 . C60 . 104.7(4) yes
C4 . C59 . H591 . 110.652 no
C60 . C59 . H591 . 110.652 no
C4 . C59 . H592 . 110.652 no
C60 . C59 . H592 . 110.652 no
H591 . C59 . H592 . 109.467 no
C59 . C60 . H601 . 109.467 no
C59 . C60 . H602 . 109.467 no
C59 . C60 . H603 . 109.466 no
H601 . C60 . H602 . 109.476 no
H601 . C60 . H603 . 109.476 no
H602 . C60 . H603 . 109.476 no
C6 . C11 . C12 . 115.6(4) yes
C6 . C11 . H111 . 107.912 no
C12 . C11 . H111 . 107.911 no
C6 . C11 . H112 . 107.912 no
C12 . C11 . H112 . 107.911 no
H111 . C11 . H112 . 109.467 no
C11 . C12 . H121 . 109.467 no
C11 . C12 . H122 . 109.467 no
H121 . C12 . H122 . 109.475 no
C11 . C12 . H123 . 109.467 no
H121 . C12 . H123 . 109.475 no
H122 . C12 . H123 . 109.476 no
C6 . C61 . C62 . 108.7(7) yes
C6 . C61 . H611 . 109.665 no
C62 . C61 . H611 . 109.665 no
C6 . C61 . H612 . 109.665 no
C62 . C61 . H612 . 109.665 no
H611 . C61 . H612 . 109.467 no
C61 . C62 . H621 . 109.467 no
C61 . C62 . H622 . 109.467 no
H621 . C62 . H622 . 109.476 no
C61 . C62 . H623 . 109.466 no
H621 . C62 . H623 . 109.475 no
H622 . C62 . H623 . 109.476 no
Ru1 . S2 . C13 . 107.54(6) yes
S2 . C13 . C14 . 120.04(13) yes
S2 . C13 . C18 . 119.85(13) yes
C14 . C13 . C18 . 120.07(16) yes
C13 . C14 . C15 . 118.72(17) yes
C13 . C14 . C19 . 120.70(16) yes
C15 . C14 . C19 . 120.58(17) yes
C14 . C15 . C16 . 121.94(19) yes
C14 . C15 . H151 . 119.029 no
C16 . C15 . H151 . 119.029 no
C15 . C16 . C17 . 118.65(19) yes
C15 . C16 . C21 . 116.2(3) yes
C17 . C16 . C21 . 124.6(3) yes
C15 . C16 . C71 . 124.4(3) yes
C17 . C16 . C71 . 116.3(3) yes
C16 . C17 . C18 . 122.01(19) yes
C16 . C17 . H171 . 118.994 no
C18 . C17 . H171 . 118.994 no
C13 . C18 . C17 . 118.54(17) yes
C13 . C18 . C23 . 120.21(16) yes
C17 . C18 . C23 . 121.24(17) yes
C14 . C19 . C20 . 115.94(17) yes
C14 . C19 . H191 . 107.831 no
C20 . C19 . H191 . 107.831 no
C14 . C19 . H192 . 107.831 no
C20 . C19 . H192 . 107.831 no
H191 . C19 . H192 . 109.467 no
C19 . C20 . H201 . 109.467 no
C19 . C20 . H202 . 109.467 no
H201 . C20 . H202 . 109.476 no
C19 . C20 . H203 . 109.467 no
H201 . C20 . H203 . 109.476 no
H202 . C20 . H203 . 109.476 no
C16 . C21 . C22 . 106.9(4) yes
C16 . C21 . H211 . 110.104 no
C22 . C21 . H211 . 110.104 no
C16 . C21 . H212 . 110.104 no
C22 . C21 . H212 . 110.104 no
H211 . C21 . H212 . 109.467 no
C21 . C22 . H221 . 109.467 no
C21 . C22 . H222 . 109.467 no
H221 . C22 . H222 . 109.476 no
C21 . C22 . H223 . 109.467 no
H221 . C22 . H223 . 109.476 no
H222 . C22 . H223 . 109.476 no
C16 . C71 . C72 . 114.5(5) yes
C16 . C71 . H711 . 108.198 no
C72 . C71 . H711 . 108.198 no
C16 . C71 . H712 . 108.198 no
C72 . C71 . H712 . 108.197 no
H711 . C71 . H712 . 109.467 no
C71 . C72 . H721 . 109.467 no
C71 . C72 . H722 . 109.467 no
C71 . C72 . H723 . 109.467 no
H721 . C72 . H722 . 109.476 no
H721 . C72 . H723 . 109.476 no
H722 . C72 . H723 . 109.476 no
C18 . C23 . C24 . 116.09(17) yes
C18 . C23 . H231 . 107.792 no
C24 . C23 . H231 . 107.793 no
C18 . C23 . H232 . 107.792 no
C24 . C23 . H232 . 107.792 no
H231 . C23 . H232 . 109.467 no
C23 . C24 . H241 . 109.467 no
C23 . C24 . H242 . 109.467 no
H241 . C24 . H242 . 109.476 no
C23 . C24 . H243 . 109.467 no
H241 . C24 . H243 . 109.476 no
H242 . C24 . H243 . 109.476 no
Ru1 . S3 . C25 . 113.36(6) yes
S3 . C25 . C26 . 120.16(13) yes
S3 . C25 . C30 . 119.16(13) yes
C26 . C25 . C30 . 120.54(15) yes
C25 . C26 . C27 . 118.21(16) yes
C25 . C26 . C31 . 123.13(16) yes
C27 . C26 . C31 . 118.58(16) yes
C26 . C27 . C28 . 122.44(16) yes
C26 . C27 . H271 . 118.782 no
C28 . C27 . H271 . 118.782 no
C27 . C28 . C29 . 117.95(16) yes
C27 . C28 . C33 . 121.12(17) yes
C29 . C28 . C33 . 120.90(17) yes
C28 . C29 . C30 . 122.27(17) yes
C28 . C29 . H291 . 118.864 no
C30 . C29 . H291 . 118.864 no
C25 . C30 . C29 . 118.53(16) yes
C25 . C30 . C35 . 122.41(16) yes
C29 . C30 . C35 . 119.03(16) yes
C26 . C31 . C32 . 112.37(16) yes
C26 . C31 . H311 . 108.742 no
C32 . C31 . H311 . 108.742 no
C26 . C31 . H312 . 108.742 no
C32 . C31 . H312 . 108.742 no
H311 . C31 . H312 . 109.467 no
C31 . C32 . H321 . 109.467 no
C31 . C32 . H322 . 109.467 no
H321 . C32 . H322 . 109.476 no
C31 . C32 . H323 . 109.467 no
H321 . C32 . H323 . 109.476 no
H322 . C32 . H323 . 109.476 no
C28 . C33 . C34 . 111.95(16) yes
C28 . C33 . H331 . 108.849 no
C34 . C33 . H331 . 108.849 no
C28 . C33 . H332 . 108.849 no
C34 . C33 . H332 . 108.849 no
H331 . C33 . H332 . 109.467 no
C33 . C34 . H341 . 109.467 no
C33 . C34 . H342 . 109.467 no
H341 . C34 . H342 . 109.476 no
C33 . C34 . H343 . 109.467 no
H341 . C34 . H343 . 109.476 no
H342 . C34 . H343 . 109.476 no
C30 . C35 . C36 . 112.40(18) yes
C30 . C35 . H351 . 108.736 no
C36 . C35 . H351 . 108.736 no
C30 . C35 . H352 . 108.736 no
C36 . C35 . H352 . 108.736 no
H351 . C35 . H352 . 109.467 no
C35 . C36 . H361 . 109.467 no
C35 . C36 . H362 . 109.466 no
H361 . C36 . H362 . 109.476 no
C35 . C36 . H363 . 109.467 no
H361 . C36 . H363 . 109.476 no
H362 . C36 . H363 . 109.476 no
Ru1 . P1 . C37 . 115.68(6) yes
Ru1 . P1 . C43 . 111.41(5) yes
C37 . P1 . C43 . 104.06(8) yes
Ru1 . P1 . C49 . 116.31(6) yes
C37 . P1 . C49 . 104.25(8) yes
C43 . P1 . C49 . 103.75(8) yes
P1 . C37 . C38 . 121.62(13) yes
P1 . C37 . C42 . 119.15(13) yes
C38 . C37 . C42 . 119.08(16) yes
C37 . C38 . C39 . 120.14(18) yes
C37 . C38 . H381 . 119.931 no
C39 . C38 . H381 . 119.930 no
C38 . C39 . C40 . 120.39(18) yes
C38 . C39 . H391 . 119.803 no
C40 . C39 . H391 . 119.803 no
C39 . C40 . C41 . 119.69(17) yes
C39 . C40 . H401 . 120.154 no
C41 . C40 . H401 . 120.154 no
C40 . C41 . C42 . 120.28(18) yes
C40 . C41 . H411 . 119.860 no
C42 . C41 . H411 . 119.860 no
C37 . C42 . C41 . 120.40(17) yes
C37 . C42 . H421 . 119.799 no
C41 . C42 . H421 . 119.799 no
P1 . C43 . C44 . 122.38(13) yes
P1 . C43 . C48 . 118.09(13) yes
C44 . C43 . C48 . 119.47(16) yes
C43 . C44 . C45 . 120.00(17) yes
C43 . C44 . H441 . 119.999 no
C45 . C44 . H441 . 119.999 no
C44 . C45 . C46 . 120.27(18) yes
C44 . C45 . H451 . 119.865 no
C46 . C45 . H451 . 119.865 no
C45 . C46 . C47 . 119.96(18) yes
C45 . C46 . H461 . 120.021 no
C47 . C46 . H461 . 120.021 no
C46 . C47 . C48 . 120.19(17) yes
C46 . C47 . H471 . 119.908 no
C48 . C47 . H471 . 119.907 no
C43 . C48 . C47 . 120.11(17) yes
C43 . C48 . H481 . 119.943 no
C47 . C48 . H481 . 119.943 no
P1 . C49 . C50 . 121.84(15) yes
P1 . C49 . C54 . 118.81(14) yes
C50 . C49 . C54 . 119.34(17) yes
C49 . C50 . C51 . 119.9(2) yes
C49 . C50 . H501 . 120.047 no
C51 . C50 . H501 . 120.047 no
C50 . C51 . C52 . 120.3(2) yes
C50 . C51 . H511 . 119.840 no
C52 . C51 . H511 . 119.840 no
C51 . C52 . C53 . 119.98(19) yes
C51 . C52 . H521 . 120.011 no
C53 . C52 . H521 . 120.010 no
C52 . C53 . C54 . 120.5(2) yes
C52 . C53 . H531 . 119.771 no
C54 . C53 . H531 . 119.771 no
C49 . C54 . C53 . 120.0(2) yes
C49 . C54 . H541 . 120.005 no
C53 . C54 . H541 . 120.005 no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Ru1 C7 2.719(2) yes
Ru1 H2 2.06(2) yes

# agostic carbon-hydrogen bond

# Attachment '5.cif'

data_arc839
_database_code_depnum_ccdc_archive 'CCDC 287813'
#=============================================================
# Diffractometer details
#=============================================================
_diffrn_measurement_device_type  
;
Nonius KappaCCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction        
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
#=============================================================
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          ?
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;
Geometric restraints were applied to the disordered groups C10-C82
and C25-C97. C-C bond lengths were restrained to 1.54(2) \%A and C-C-C
bond angles to 112(2) \%
;
#=============================================================

_cell_length_a                   12.1170(2)
_cell_angle_alpha                106.9647(6)
_cell_length_b                   13.7658(2)
_cell_angle_beta                 91.7024(6)
_cell_length_c                   20.7248(3)
_cell_angle_gamma                98.7577(6)
_cell_volume                     3257.86(9)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676
94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            2
_chemical_formula_sum            ' C72 H88 O2 P2 Ru S2 '
_chemical_formula_moiety         ' C66 H76 P2 Ru S2, 2(C3 H6 O) '
_chemical_compound_source        
;
synthesis as described
;
_chemical_formula_weight         1212.64

_cell_measurement_reflns_used    41524
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       ' block '
_exptl_crystal_colour            ' green-brown '
_exptl_crystal_size_min          0.18
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_max          0.24

_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1284
_exptl_absorpt_coefficient_mu    0.397

_diffrn_measurement_method       \w

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.93

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            41524
_reflns_number_total             14748
_diffrn_reflns_av_R_equivalents  0.043

_diffrn_reflns_theta_min         5.099
_diffrn_reflns_theta_max         27.503
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        27.503
_diffrn_measured_fraction_theta_full 0.992

_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_refine_diff_density_min         -0.61
_refine_diff_density_max         0.61

_refine_ls_number_reflns         10682
_refine_ls_number_restraints     24
_refine_ls_number_parameters     708

#_refine_ls_R_factor_ref 0.0364
_refine_ls_wR_factor_ref         0.0405
_refine_ls_goodness_of_fit_ref   1.0985

#_reflns_number_all 14748
_refine_ls_R_factor_all          0.0598
_refine_ls_wR_factor_all         0.0547

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                10682
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_gt          0.0405

_refine_ls_shift/su_max          0.014153
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.699 0.228 0.412
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_disorder_assembly
_atom_site_refinement_disorder_group
Ru1 Ru 0.571349(15) 0.470708(14) 0.252436(9) 0.0172 1.0000 Uani . . . . .
S1 S 0.56051(5) 0.42619(5) 0.35047(3) 0.0261 1.0000 Uani . . . . .
C1 C 0.4817(2) 0.29950(19) 0.33518(12) 0.0261 1.0000 Uani . . . . .
C2 C 0.5422(3) 0.2174(2) 0.33170(12) 0.0336 1.0000 Uani . . . . .
C3 C 0.4819(3) 0.1205(2) 0.32468(15) 0.0447 1.0000 Uani . . . . .
C4 C 0.3669(4) 0.1001(2) 0.31995(15) 0.0515 1.0000 Uani D . . . .
C5 C 0.3086(3) 0.1817(3) 0.32455(16) 0.0447 1.0000 Uani . . . . .
C6 C 0.3639(2) 0.2823(2) 0.33327(13) 0.0322 1.0000 Uani . . . . .
C7 C 0.6696(3) 0.2356(3) 0.33962(15) 0.0406 1.0000 Uani . . . . .
C8 C 0.7229(4) 0.1407(4) 0.30682(18) 0.0660 1.0000 Uani . . . . .
C9 C 0.7104(3) 0.2785(3) 0.41448(16) 0.0459 1.0000 Uani . . . . .
C10 C 0.3169(5) -0.0127(4) 0.3106(2) 0.0387(14) 0.652(12) Uiso D . P 1 1
C11 C 0.2281(6) -0.0487(5) 0.2473(3) 0.0509(17) 0.652(12) Uiso D . P 1 1
C12 C 0.2591(5) -0.0226(4) 0.3724(3) 0.0500(17) 0.652(12) Uiso D . P 1 1
C80 C 0.2693(9) 0.0046(7) 0.3127(4) 0.045(3) 0.348(12) Uiso D . P 1 2
C81 C 0.2590(8) -0.0659(7) 0.2424(4) 0.029(2) 0.348(12) Uiso D . P 1 2
C82 C 0.3156(15) -0.0533(12) 0.3559(8) 0.093(6) 0.348(12) Uiso D . P 1 2
C13 C 0.2998(2) 0.3711(2) 0.34599(15) 0.0358 1.0000 Uani . . . . .
C14 C 0.1796(3) 0.3428(3) 0.31346(19) 0.0558 1.0000 Uani . . . . .
C15 C 0.3004(3) 0.4232(3) 0.42245(16) 0.0431 1.0000 Uani . . . . .
S2 S 0.60279(5) 0.39828(5) 0.14229(3) 0.0236 1.0000 Uani . . . . .
C16 C 0.6936(2) 0.30685(18) 0.14128(11) 0.0228 1.0000 Uani . . . . .
C17 C 0.6452(2) 0.20281(19) 0.13208(12) 0.0256 1.0000 Uani . . . . .
C18 C 0.7162(3) 0.1305(2) 0.12632(15) 0.0378 1.0000 Uani . . . . .
C19 C 0.8322(3) 0.1571(2) 0.12864(18) 0.0478 1.0000 Uani D . . . .
C20 C 0.8772(2) 0.2586(2) 0.13758(17) 0.0440 1.0000 Uani . . . . .
C21 C 0.8110(2) 0.3349(2) 0.14338(13) 0.0303 1.0000 Uani . . . . .
C22 C 0.5187(2) 0.16880(19) 0.12399(12) 0.0274 1.0000 Uani . . . . .
C23 C 0.4779(3) 0.0703(2) 0.14258(16) 0.0433 1.0000 Uani . . . . .
C24 C 0.4752(2) 0.1556(2) 0.05106(14) 0.0347 1.0000 Uani . . . . .
C25 C 0.9180(4) 0.0833(4) 0.1151(3) 0.0356(15) 0.609(12) Uiso D . P 2 1
C26 C 0.9690(7) 0.0866(6) 0.1899(4) 0.054(2) 0.609(12) Uiso D . P 2 1
C27 C 0.8594(5) -0.0290(5) 0.0804(3) 0.0536(19) 0.609(12) Uiso D . P 2 1
C95 C 0.8865(8) 0.0625(7) 0.1338(5) 0.055(3) 0.391(12) Uiso D . P 2 2
C96 C 0.9881(8) 0.0917(7) 0.1753(5) 0.039(2) 0.391(12) Uiso D . P 2 2
C97 C 0.9079(11) 0.0064(10) 0.0620(6) 0.078(4) 0.391(12) Uiso D . P 2 2
C28 C 0.8642(2) 0.4439(2) 0.14712(14) 0.0349 1.0000 Uani . . . . .
C29 C 0.9855(3) 0.4762(3) 0.17774(17) 0.0489 1.0000 Uani . . . . .
C30 C 0.8586(3) 0.4589(3) 0.07677(16) 0.0485 1.0000 Uani . . . . .
P1 P 0.43830(5) 0.54059(4) 0.21209(3) 0.0184 1.0000 Uani . . . . .
C31 C 0.33687(19) 0.44088(19) 0.15042(12) 0.0240 1.0000 Uani . . . . .
C32 C 0.3089(2) 0.3458(2) 0.16211(14) 0.0294 1.0000 Uani . . . . .
C33 C 0.2299(2) 0.2679(2) 0.11891(16) 0.0394 1.0000 Uani . . . . .
C34 C 0.1788(2) 0.2846(3) 0.06325(15) 0.0445 1.0000 Uani . . . . .
C35 C 0.2054(2) 0.3779(3) 0.05114(14) 0.0388 1.0000 Uani . . . . .
C36 C 0.2836(2) 0.4565(2) 0.09429(13) 0.0317 1.0000 Uani . . . . .
C37 C 0.34385(19) 0.60181(17) 0.27333(11) 0.0209 1.0000 Uani . . . . .
C38 C 0.3660(2) 0.6212(2) 0.34236(13) 0.0271 1.0000 Uani . . . . .
C39 C 0.2927(2) 0.6674(2) 0.38774(14) 0.0339 1.0000 Uani . . . . .
C40 C 0.1966(2) 0.6933(2) 0.36429(14) 0.0332 1.0000 Uani . . . . .
C41 C 0.1739(2) 0.6738(2) 0.29537(15) 0.0348 1.0000 Uani . . . . .
C42 C 0.2462(2) 0.6280(2) 0.25026(13) 0.0306 1.0000 Uani . . . . .
C43 C 0.4775(2) 0.63765(18) 0.16858(12) 0.0227 1.0000 Uani . . . . .
C44 C 0.5138(2) 0.6090(2) 0.10311(13) 0.0286 1.0000 Uani . . . . .
C45 C 0.5528(3) 0.6831(2) 0.07224(14) 0.0356 1.0000 Uani . . . . .
C46 C 0.5586(3) 0.7871(2) 0.10701(16) 0.0398 1.0000 Uani . . . . .
C47 C 0.5230(3) 0.8161(2) 0.17153(15) 0.0363 1.0000 Uani . . . . .
C48 C 0.4821(2) 0.74202(19) 0.20230(13) 0.0280 1.0000 Uani . . . . .
P2 P 0.69127(5) 0.61149(4) 0.31392(3) 0.0191 1.0000 Uani . . . . .
C49 C 0.8042(2) 0.5726(2) 0.35725(12) 0.0254 1.0000 Uani . . . . .
C50 C 0.8374(2) 0.4797(2) 0.32445(14) 0.0299 1.0000 Uani . . . . .
C51 C 0.9257(2) 0.4469(2) 0.35262(16) 0.0388 1.0000 Uani . . . . .
C52 C 0.9803(2) 0.5073(3) 0.41397(16) 0.0403 1.0000 Uani . . . . .
C53 C 0.9483(2) 0.6003(3) 0.44682(15) 0.0402 1.0000 Uani . . . . .
C54 C 0.8606(2) 0.6337(2) 0.41894(14) 0.0326 1.0000 Uani . . . . .
C55 C 0.77489(19) 0.69084(18) 0.26912(12) 0.0222 1.0000 Uani . . . . .
C56 C 0.7589(2) 0.67253(19) 0.19964(12) 0.0270 1.0000 Uani . . . . .
C57 C 0.8266(2) 0.7325(2) 0.16755(14) 0.0352 1.0000 Uani . . . . .
C58 C 0.9110(2) 0.8100(2) 0.20442(15) 0.0358 1.0000 Uani . . . . .
C59 C 0.9276(2) 0.8289(2) 0.27390(15) 0.0375 1.0000 Uani . . . . .
C60 C 0.8599(2) 0.7700(2) 0.30629(14) 0.0323 1.0000 Uani . . . . .
C61 C 0.6401(2) 0.70957(18) 0.38112(12) 0.0242 1.0000 Uani . . . . .
C62 C 0.6145(2) 0.6900(2) 0.44244(13) 0.0310 1.0000 Uani . . . . .
C63 C 0.5665(3) 0.7603(2) 0.49138(14) 0.0391 1.0000 Uani . . . . .
C64 C 0.5421(3) 0.8485(2) 0.47936(16) 0.0445 1.0000 Uani . . . . .
C65 C 0.5670(3) 0.8684(2) 0.41930(16) 0.0409 1.0000 Uani . . . . .
C66 C 0.6168(2) 0.7995(2) 0.37047(13) 0.0295 1.0000 Uani . . . . .
O1 O 0.0100(3) 0.8756(2) 0.46160(17) 0.0835 1.0000 Uani . . . . .
C67 C 0.0506(4) 0.9006(3) 0.5202(2) 0.0657 1.0000 Uani . . . . .
C68 C -0.0095(6) 0.8745(5) 0.5757(3) 0.1035 1.0000 Uani . . . . .
C69 C 0.1660(4) 0.9593(4) 0.5398(3) 0.0849 1.0000 Uani . . . . .
O2 O 0.0539(3) 0.7987(4) 0.05798(18) 0.0969 1.0000 Uani . . . . .
C70 C 0.1457(3) 0.7843(3) 0.06616(15) 0.0446 1.0000 Uani . . . . .
C71 C 0.1632(5) 0.7053(4) 0.0999(2) 0.0804 1.0000 Uani . . . . .
C72 C 0.2459(5) 0.8340(5) 0.0424(2) 0.1079 1.0000 Uani . . . . .
H31 H 0.5240 0.0628 0.3230 0.0528 1.0000 Uiso . . . . .
H51 H 0.2249 0.1679 0.3215 0.0507 1.0000 Uiso . . . . .
H71 H 0.6942 0.2863 0.3147 0.0530 1.0000 Uiso . . . . .
H81 H 0.8063 0.1595 0.3145 0.0834 1.0000 Uiso . . . . .
H82 H 0.6964 0.0850 0.3275 0.0834 1.0000 Uiso . . . . .
H83 H 0.7008 0.1157 0.2571 0.0834 1.0000 Uiso . . . . .
H91 H 0.7942 0.2902 0.4192 0.0564 1.0000 Uiso . . . . .
H92 H 0.6804 0.2281 0.4386 0.0564 1.0000 Uiso . . . . .
H93 H 0.6835 0.3452 0.4346 0.0564 1.0000 Uiso . . . . .
H101 H 0.3773 -0.0559 0.3037 0.0464 0.652 Uiso . . . 1 1
H111 H 0.1937 -0.1224 0.2397 0.0611 0.652 Uiso . . . 1 1
H112 H 0.1683 -0.0048 0.2557 0.0611 0.652 Uiso . . . 1 1
H113 H 0.2661 -0.0419 0.2063 0.0611 0.652 Uiso . . . 1 1
H121 H 0.2269 -0.0965 0.3656 0.0600 0.652 Uiso . . . 1 1
H122 H 0.3146 0.0026 0.4128 0.0600 0.652 Uiso . . . 1 1
H123 H 0.1977 0.0195 0.3797 0.0600 0.652 Uiso . . . 1 1
H801 H 0.1960 0.0270 0.3248 0.0544 0.348 Uiso . . . 1 2
H811 H 0.1978 -0.1257 0.2379 0.0342 0.348 Uiso . . . 1 2
H812 H 0.3313 -0.0914 0.2320 0.0342 0.348 Uiso . . . 1 2
H813 H 0.2408 -0.0280 0.2101 0.0342 0.348 Uiso . . . 1 2
H821 H 0.2597 -0.1154 0.3546 0.1119 0.348 Uiso . . . 1 2
H822 H 0.3313 -0.0075 0.4037 0.1119 0.348 Uiso . . . 1 2
H823 H 0.3866 -0.0753 0.3382 0.1119 0.348 Uiso . . . 1 2
H131 H 0.3398 0.4197 0.3234 0.0450 1.0000 Uiso . . . . .
H141 H 0.1435 0.4058 0.3244 0.0696 1.0000 Uiso . . . . .
H142 H 0.1361 0.2899 0.3315 0.0696 1.0000 Uiso . . . . .
H143 H 0.1806 0.3143 0.2633 0.0696 1.0000 Uiso . . . . .
H151 H 0.2578 0.4819 0.4305 0.0550 1.0000 Uiso . . . . .
H152 H 0.3794 0.4496 0.4422 0.0550 1.0000 Uiso . . . . .
H153 H 0.2644 0.3720 0.4444 0.0550 1.0000 Uiso . . . . .
H181 H 0.6828 0.0571 0.1203 0.0439 1.0000 Uiso . . . . .
H201 H 0.9605 0.2784 0.1400 0.0481 1.0000 Uiso . . . . .
H221 H 0.4877 0.2247 0.1571 0.0323 1.0000 Uiso . . . . .
H231 H 0.3943 0.0537 0.1358 0.0505 1.0000 Uiso . . . . .
H232 H 0.5021 0.0808 0.1910 0.0505 1.0000 Uiso . . . . .
H233 H 0.5107 0.0121 0.1130 0.0505 1.0000 Uiso . . . . .
H241 H 0.3921 0.1332 0.0458 0.0412 1.0000 Uiso . . . . .
H242 H 0.4940 0.2226 0.0409 0.0412 1.0000 Uiso . . . . .
H243 H 0.5111 0.1022 0.0190 0.0412 1.0000 Uiso . . . . .
H251 H 0.9752 0.1039 0.0856 0.0427 0.609 Uiso . . . 2 1
H261 H 1.0258 0.0398 0.1846 0.0649 0.609 Uiso . . . 2 1
H262 H 1.0052 0.1586 0.2151 0.0649 0.609 Uiso . . . 2 1
H263 H 0.9070 0.0634 0.2156 0.0649 0.609 Uiso . . . 2 1
H271 H 0.9167 -0.0756 0.0720 0.0644 0.609 Uiso . . . 2 1
H272 H 0.8038 -0.0506 0.1104 0.0644 0.609 Uiso . . . 2 1
H273 H 0.8199 -0.0334 0.0363 0.0644 0.609 Uiso . . . 2 1
H951 H 0.8351 0.0189 0.1551 0.0655 0.391 Uiso . . . 2 2
H961 H 1.0184 0.0287 0.1766 0.0466 0.391 Uiso . . . 2 2
H962 H 1.0435 0.1356 0.1564 0.0466 0.391 Uiso . . . 2 2
H963 H 0.9740 0.1315 0.2222 0.0466 0.391 Uiso . . . 2 2
H971 H 0.9426 -0.0551 0.0617 0.0931 0.391 Uiso . . . 2 2
H972 H 0.9598 0.0537 0.0436 0.0931 0.391 Uiso . . . 2 2
H973 H 0.8354 -0.0164 0.0333 0.0931 0.391 Uiso . . . 2 2
H281 H 0.8192 0.4893 0.1786 0.0379 1.0000 Uiso . . . . .
H291 H 1.0136 0.5486 0.1782 0.0531 1.0000 Uiso . . . . .
H292 H 1.0332 0.4291 0.1499 0.0531 1.0000 Uiso . . . . .
H293 H 0.9891 0.4719 0.2251 0.0531 1.0000 Uiso . . . . .
H301 H 0.8939 0.5309 0.0800 0.0561 1.0000 Uiso . . . . .
H302 H 0.8997 0.4091 0.0456 0.0561 1.0000 Uiso . . . . .
H303 H 0.7785 0.4465 0.0588 0.0561 1.0000 Uiso . . . . .
H321 H 0.3460 0.3332 0.2020 0.0334 1.0000 Uiso . . . . .
H331 H 0.2100 0.2002 0.1281 0.0427 1.0000 Uiso . . . . .
H341 H 0.1227 0.2286 0.0319 0.0451 1.0000 Uiso . . . . .
H351 H 0.1682 0.3896 0.0110 0.0430 1.0000 Uiso . . . . .
H361 H 0.3017 0.5244 0.0851 0.0366 1.0000 Uiso . . . . .
H381 H 0.4348 0.6019 0.3598 0.0327 1.0000 Uiso . . . . .
H391 H 0.3098 0.6819 0.4375 0.0401 1.0000 Uiso . . . . .
H401 H 0.1439 0.7259 0.3968 0.0388 1.0000 Uiso . . . . .
H411 H 0.1049 0.6929 0.2781 0.0408 1.0000 Uiso . . . . .
H421 H 0.2284 0.6134 0.2006 0.0360 1.0000 Uiso . . . . .
H441 H 0.5117 0.5345 0.0784 0.0356 1.0000 Uiso . . . . .
H451 H 0.5766 0.6619 0.0251 0.0459 1.0000 Uiso . . . . .
H461 H 0.5884 0.8407 0.0853 0.0511 1.0000 Uiso . . . . .
H471 H 0.5266 0.8909 0.1963 0.0443 1.0000 Uiso . . . . .
H481 H 0.4559 0.7638 0.2489 0.0344 1.0000 Uiso . . . . .
H501 H 0.7978 0.4357 0.2802 0.0368 1.0000 Uiso . . . . .
H511 H 0.9493 0.3800 0.3285 0.0498 1.0000 Uiso . . . . .
H521 H 1.0430 0.4837 0.4346 0.0526 1.0000 Uiso . . . . .
H531 H 0.9885 0.6439 0.4910 0.0489 1.0000 Uiso . . . . .
H541 H 0.8381 0.7012 0.4430 0.0389 1.0000 Uiso . . . . .
H561 H 0.6986 0.6161 0.1726 0.0324 1.0000 Uiso . . . . .
H571 H 0.8142 0.7194 0.1176 0.0433 1.0000 Uiso . . . . .
H581 H 0.9599 0.8524 0.1811 0.0438 1.0000 Uiso . . . . .
H591 H 0.9884 0.8851 0.3007 0.0430 1.0000 Uiso . . . . .
H601 H 0.8720 0.7842 0.3563 0.0366 1.0000 Uiso . . . . .
H621 H 0.6308 0.6255 0.4508 0.0368 1.0000 Uiso . . . . .
H631 H 0.5498 0.7468 0.5353 0.0450 1.0000 Uiso . . . . .
H641 H 0.5063 0.8983 0.5142 0.0495 1.0000 Uiso . . . . .
H651 H 0.5491 0.9324 0.4109 0.0480 1.0000 Uiso . . . . .
H661 H 0.6359 0.8150 0.3275 0.0344 1.0000 Uiso . . . . .
H681 H -0.0860 0.8353 0.5576 0.1150 1.0000 Uiso . . . . .
H682 H -0.0162 0.9393 0.6119 0.1150 1.0000 Uiso . . . . .
H683 H 0.0330 0.8313 0.5950 0.1150 1.0000 Uiso . . . . .
H691 H 0.1994 0.9731 0.4991 0.1006 1.0000 Uiso . . . . .
H692 H 0.1635 1.0261 0.5751 0.1006 1.0000 Uiso . . . . .
H693 H 0.2127 0.9182 0.5583 0.1006 1.0000 Uiso . . . . .
H711 H 0.0900 0.6768 0.1139 0.0958 1.0000 Uiso . . . . .
H712 H 0.2171 0.7378 0.1408 0.0958 1.0000 Uiso . . . . .
H713 H 0.1942 0.6484 0.0677 0.0958 1.0000 Uiso . . . . .
H721 H 0.2246 0.8853 0.0207 0.1174 1.0000 Uiso . . . . .
H722 H 0.3021 0.8700 0.0816 0.1174 1.0000 Uiso . . . . .
H723 H 0.2792 0.7806 0.0086 0.1174 1.0000 Uiso . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01842(9) 0.01675(9) 0.01717(9) 0.00588(6) 0.00124(6) 0.00369(6)
S1 0.0271(3) 0.0297(3) 0.0222(3) 0.0131(2) -0.0006(2) -0.0027(2)
C1 0.0346(13) 0.0267(12) 0.0161(11) 0.0073(9) 0.0026(9) 0.0001(10)
C2 0.0529(17) 0.0332(14) 0.0162(11) 0.0080(10) 0.0057(11) 0.0105(12)
C3 0.077(2) 0.0291(14) 0.0261(14) 0.0064(11) 0.0065(14) 0.0059(15)
C4 0.090(3) 0.0276(15) 0.0285(15) 0.0071(12) -0.0002(16) -0.0108(16)
C5 0.0460(17) 0.0475(18) 0.0333(15) 0.0142(13) -0.0004(13) -0.0179(14)
C6 0.0363(14) 0.0369(14) 0.0218(12) 0.0122(11) 0.0020(10) -0.0058(11)
C7 0.0502(17) 0.0532(18) 0.0289(14) 0.0198(13) 0.0106(12) 0.0252(15)
C8 0.083(3) 0.088(3) 0.0373(18) 0.0141(18) 0.0088(18) 0.055(2)
C9 0.0527(19) 0.0552(19) 0.0330(15) 0.0135(14) 0.0026(13) 0.0183(16)
C13 0.0264(13) 0.0512(17) 0.0348(14) 0.0225(13) 0.0048(11) 0.0024(12)
C14 0.0270(15) 0.091(3) 0.056(2) 0.037(2) 0.0042(14) 0.0001(16)
C15 0.0459(17) 0.0531(19) 0.0386(16) 0.0210(14) 0.0122(13) 0.0179(14)
S2 0.0289(3) 0.0235(3) 0.0187(3) 0.0034(2) 0.0013(2) 0.0107(2)
C16 0.0271(12) 0.0241(11) 0.0167(10) 0.0031(9) 0.0008(9) 0.0092(9)
C17 0.0332(13) 0.0239(11) 0.0190(11) 0.0035(9) 0.0009(9) 0.0087(10)
C18 0.0481(17) 0.0243(13) 0.0373(15) 0.0017(11) -0.0083(13) 0.0125(12)
C19 0.0443(17) 0.0355(16) 0.0546(19) -0.0058(14) -0.0156(14) 0.0213(13)
C20 0.0285(14) 0.0449(17) 0.0468(18) -0.0084(14) -0.0045(12) 0.0153(13)
C21 0.0294(13) 0.0324(13) 0.0236(12) -0.0027(10) 0.0023(10) 0.0105(11)
C22 0.0327(13) 0.0249(12) 0.0232(12) 0.0055(9) 0.0044(10) 0.0035(10)
C23 0.0583(19) 0.0332(15) 0.0348(15) 0.0111(12) 0.0055(14) -0.0058(13)
C24 0.0360(14) 0.0365(15) 0.0304(14) 0.0100(11) -0.0054(11) 0.0037(12)
C28 0.0297(13) 0.0360(14) 0.0290(13) -0.0030(11) 0.0053(11) 0.0000(11)
C29 0.0294(14) 0.058(2) 0.0458(18) -0.0003(15) 0.0064(13) -0.0040(14)
C30 0.0548(19) 0.0489(19) 0.0366(17) 0.0091(14) 0.0093(14) -0.0009(15)
P1 0.0200(3) 0.0185(3) 0.0167(3) 0.0048(2) 0.0012(2) 0.0043(2)
C31 0.0209(11) 0.0258(12) 0.0216(11) 0.0001(9) 0.0011(9) 0.0066(9)
C32 0.0226(12) 0.0278(13) 0.0329(13) 0.0036(10) 0.0018(10) 0.0007(10)
C33 0.0288(13) 0.0294(14) 0.0485(17) -0.0022(12) 0.0059(12) -0.0034(11)
C34 0.0278(14) 0.0498(18) 0.0352(16) -0.0154(13) -0.0034(11) -0.0001(13)
C35 0.0306(14) 0.0518(18) 0.0251(13) -0.0026(12) -0.0054(11) 0.0094(13)
C36 0.0300(13) 0.0387(14) 0.0228(12) 0.0024(11) -0.0014(10) 0.0092(11)
C37 0.0227(11) 0.0181(10) 0.0204(11) 0.0037(8) 0.0025(9) 0.0026(9)
C38 0.0279(12) 0.0299(12) 0.0239(12) 0.0085(10) 0.0026(10) 0.0052(10)
C39 0.0384(14) 0.0363(14) 0.0255(13) 0.0063(11) 0.0086(11) 0.0069(12)
C40 0.0310(13) 0.0295(13) 0.0364(14) 0.0039(11) 0.0158(11) 0.0066(11)
C41 0.0278(13) 0.0349(14) 0.0393(15) 0.0040(12) 0.0033(11) 0.0119(11)
C42 0.0276(12) 0.0348(14) 0.0276(13) 0.0043(11) 0.0000(10) 0.0098(11)
C43 0.0247(11) 0.0243(11) 0.0227(11) 0.0108(9) 0.0011(9) 0.0076(9)
C44 0.0361(13) 0.0294(13) 0.0234(12) 0.0106(10) 0.0033(10) 0.0099(11)
C45 0.0447(16) 0.0422(15) 0.0279(13) 0.0197(12) 0.0086(11) 0.0120(13)
C46 0.0497(17) 0.0389(15) 0.0393(16) 0.0255(13) 0.0047(13) 0.0059(13)
C47 0.0512(17) 0.0243(13) 0.0353(15) 0.0135(11) -0.0002(12) 0.0036(12)
C48 0.0345(13) 0.0248(12) 0.0267(12) 0.0102(10) -0.0001(10) 0.0069(10)
P2 0.0193(3) 0.0208(3) 0.0173(3) 0.0064(2) 0.0013(2) 0.0023(2)
C49 0.0196(11) 0.0336(13) 0.0257(12) 0.0144(10) 0.0012(9) 0.0016(9)
C50 0.0216(11) 0.0383(14) 0.0320(13) 0.0117(11) 0.0046(10) 0.0087(10)
C51 0.0271(13) 0.0498(17) 0.0475(17) 0.0217(14) 0.0067(12) 0.0162(12)
C52 0.0240(13) 0.063(2) 0.0447(17) 0.0314(15) 0.0004(12) 0.0100(13)
C53 0.0304(14) 0.0575(19) 0.0345(15) 0.0206(14) -0.0067(11) 0.0014(13)
C54 0.0299(13) 0.0399(15) 0.0273(13) 0.0123(11) -0.0046(10) 0.0007(11)
C55 0.0228(11) 0.0218(11) 0.0233(11) 0.0084(9) 0.0040(9) 0.0040(9)
C56 0.0305(12) 0.0278(12) 0.0226(12) 0.0088(10) 0.0021(10) 0.0026(10)
C57 0.0419(15) 0.0367(15) 0.0297(14) 0.0146(11) 0.0084(11) 0.0041(12)
C58 0.0364(14) 0.0310(14) 0.0422(16) 0.0158(12) 0.0124(12) 0.0009(11)
C59 0.0361(14) 0.0301(14) 0.0412(16) 0.0097(12) 0.0047(12) -0.0079(11)
C60 0.0332(13) 0.0306(13) 0.0278(13) 0.0050(10) 0.0017(10) -0.0032(11)
C61 0.0258(11) 0.0230(11) 0.0202(11) 0.0022(9) 0.0007(9) 0.0015(9)
C62 0.0354(14) 0.0348(14) 0.0218(12) 0.0082(10) 0.0031(10) 0.0039(11)
C63 0.0451(16) 0.0456(17) 0.0217(13) 0.0038(11) 0.0080(11) 0.0043(13)
C64 0.0477(17) 0.0402(16) 0.0358(16) -0.0059(13) 0.0099(13) 0.0102(14)
C65 0.0477(17) 0.0302(14) 0.0422(16) 0.0035(12) 0.0049(13) 0.0123(13)
C66 0.0323(13) 0.0277(13) 0.0261(12) 0.0047(10) 0.0015(10) 0.0047(10)
O1 0.097(2) 0.0602(18) 0.075(2) 0.0017(15) -0.0305(18) 0.0010(16)
C67 0.071(3) 0.044(2) 0.071(3) -0.0003(18) -0.017(2) 0.0160(18)
C68 0.108(4) 0.095(4) 0.085(4) -0.003(3) 0.014(3) 0.005(3)
C69 0.079(3) 0.089(3) 0.084(3) 0.030(3) -0.024(3) 0.002(3)
O2 0.078(2) 0.162(4) 0.077(2) 0.048(2) 0.0229(17) 0.072(2)
C70 0.0518(19) 0.0543(19) 0.0293(15) 0.0083(13) 0.0055(13) 0.0216(15)
C71 0.127(4) 0.059(3) 0.054(2) 0.013(2) -0.015(3) 0.023(3)
C72 0.103(4) 0.144(5) 0.047(2) 0.022(3) -0.002(2) -0.055(4)
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S1 . 2.2888(6) yes
Ru1 . S2 . 2.2780(6) yes
Ru1 . P1 . 2.2550(6) yes
Ru1 . P2 . 2.2544(6) yes
S1 . C1 . 1.791(3) yes
C1 . C2 . 1.424(4) yes
C1 . C6 . 1.408(4) yes
C2 . C3 . 1.385(4) yes
C2 . C7 . 1.521(4) yes
C3 . C4 . 1.373(5) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.398(5) yes
C4 . C10 . 1.531(5) yes
C4 . C80 . 1.597(9) yes
C5 . C6 . 1.401(4) yes
C5 . H51 . 1.000 no
C6 . C13 . 1.510(4) yes
C7 . C8 . 1.533(5) yes
C7 . C9 . 1.527(4) yes
C7 . H71 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . C11 . 1.581(8) yes
C10 . C12 . 1.508(7) yes
C10 . H101 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C80 . C81 . 1.484(11) yes
C80 . C82 . 1.509(15) yes
C80 . H801 . 1.000 no
C81 . H811 . 1.000 no
C81 . H812 . 1.000 no
C81 . H813 . 1.000 no
C82 . H821 . 1.000 no
C82 . H822 . 1.000 no
C82 . H823 . 1.000 no
C13 . C14 . 1.531(4) yes
C13 . C15 . 1.536(4) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
S2 . C16 . 1.789(2) yes
C16 . C17 . 1.417(3) yes
C16 . C21 . 1.413(3) yes
C17 . C18 . 1.394(4) yes
C17 . C22 . 1.523(4) yes
C18 . C19 . 1.393(5) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.376(5) yes
C19 . C25 . 1.537(5) yes
C19 . C95 . 1.574(9) yes
C20 . C21 . 1.397(4) yes
C20 . H201 . 1.000 no
C21 . C28 . 1.519(4) yes
C22 . C23 . 1.531(4) yes
C22 . C24 . 1.536(4) yes
C22 . H221 . 1.000 no
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C23 . H233 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . C26 . 1.637(9) yes
C25 . C27 . 1.549(8) yes
C25 . H251 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C95 . C96 . 1.414(11) yes
C95 . C97 . 1.513(13) yes
C95 . H951 . 1.000 no
C96 . H961 . 1.000 no
C96 . H962 . 1.000 no
C96 . H963 . 1.000 no
C97 . H971 . 1.000 no
C97 . H972 . 1.000 no
C97 . H973 . 1.000 no
C28 . C29 . 1.530(4) yes
C28 . C30 . 1.532(4) yes
C28 . H281 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
P1 . C31 . 1.843(2) yes
P1 . C37 . 1.840(2) yes
P1 . C43 . 1.833(2) yes
C31 . C32 . 1.393(4) yes
C31 . C36 . 1.400(4) yes
C32 . C33 . 1.394(4) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.386(5) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.372(5) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.394(4) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
C37 . C38 . 1.387(3) yes
C37 . C42 . 1.398(3) yes
C38 . C39 . 1.397(4) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.383(4) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.385(4) yes
C40 . H401 . 1.000 no
C41 . C42 . 1.383(4) yes
C41 . H411 . 1.000 no
C42 . H421 . 1.000 no
C43 . C44 . 1.402(3) yes
C43 . C48 . 1.394(3) yes
C44 . C45 . 1.387(4) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.392(4) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.381(4) yes
C46 . H461 . 1.000 no
C47 . C48 . 1.392(4) yes
C47 . H471 . 1.000 no
C48 . H481 . 1.000 no
P2 . C49 . 1.843(2) yes
P2 . C55 . 1.842(2) yes
P2 . C61 . 1.832(2) yes
C49 . C50 . 1.388(4) yes
C49 . C54 . 1.398(4) yes
C50 . C51 . 1.397(4) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.382(4) yes
C51 . H511 . 1.000 no
C52 . C53 . 1.382(5) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.394(4) yes
C53 . H531 . 1.000 no
C54 . H541 . 1.000 no
C55 . C56 . 1.390(3) yes
C55 . C60 . 1.402(3) yes
C56 . C57 . 1.394(4) yes
C56 . H561 . 1.000 no
C57 . C58 . 1.383(4) yes
C57 . H571 . 1.000 no
C58 . C59 . 1.389(4) yes
C58 . H581 . 1.000 no
C59 . C60 . 1.388(4) yes
C59 . H591 . 1.000 no
C60 . H601 . 1.000 no
C61 . C62 . 1.408(3) yes
C61 . C66 . 1.387(4) yes
C62 . C63 . 1.391(4) yes
C62 . H621 . 1.000 no
C63 . C64 . 1.382(5) yes
C63 . H631 . 1.000 no
C64 . C65 . 1.382(5) yes
C64 . H641 . 1.000 no
C65 . C66 . 1.392(4) yes
C65 . H651 . 1.000 no
C66 . H661 . 1.000 no
O1 . C67 . 1.227(5) yes
C67 . C68 . 1.481(8) yes
C67 . C69 . 1.484(6) yes
C68 . H681 . 1.000 no
C68 . H682 . 1.000 no
C68 . H683 . 1.000 no
C69 . H691 . 1.000 no
C69 . H692 . 1.000 no
C69 . H693 . 1.000 no
O2 . C70 . 1.175(4) yes
C70 . C71 . 1.490(6) yes
C70 . C72 . 1.472(6) yes
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C71 . H713 . 1.000 no
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C72 . H723 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ru1 . S2 . 138.59(2) yes
S1 . Ru1 . P1 . 123.30(2) yes
S2 . Ru1 . P1 . 86.29(2) yes
S1 . Ru1 . P2 . 85.77(2) yes
S2 . Ru1 . P2 . 118.29(2) yes
P1 . Ru1 . P2 . 102.13(2) yes
Ru1 . S1 . C1 . 110.87(8) yes
S1 . C1 . C2 . 117.8(2) yes
S1 . C1 . C6 . 121.5(2) yes
C2 . C1 . C6 . 120.5(2) yes
C1 . C2 . C3 . 118.1(3) yes
C1 . C2 . C7 . 121.6(3) yes
C3 . C2 . C7 . 120.2(3) yes
C2 . C3 . C4 . 123.0(3) yes
C2 . C3 . H31 . 118.489 no
C4 . C3 . H31 . 118.489 no
C3 . C4 . C5 . 118.2(3) yes
C3 . C4 . C10 . 114.6(4) yes
C5 . C4 . C10 . 127.2(4) yes
C3 . C4 . C80 . 138.6(5) yes
C5 . C4 . C80 . 103.2(5) yes
C4 . C5 . C6 . 122.0(3) yes
C4 . C5 . H51 . 118.978 no
C6 . C5 . H51 . 118.978 no
C1 . C6 . C5 . 118.1(3) yes
C1 . C6 . C13 . 120.9(2) yes
C5 . C6 . C13 . 120.9(3) yes
C2 . C7 . C8 . 114.9(3) yes
C2 . C7 . C9 . 110.0(2) yes
C8 . C7 . C9 . 109.4(3) yes
C2 . C7 . H71 . 105.291 no
C8 . C7 . H71 . 105.936 no
C9 . C7 . H71 . 111.236 no
C7 . C8 . H81 . 109.467 no
C7 . C8 . H82 . 109.467 no
H81 . C8 . H82 . 109.476 no
C7 . C8 . H83 . 109.467 no
H81 . C8 . H83 . 109.476 no
H82 . C8 . H83 . 109.476 no
C7 . C9 . H91 . 109.467 no
C7 . C9 . H92 . 109.467 no
H91 . C9 . H92 . 109.476 no
C7 . C9 . H93 . 109.467 no
H91 . C9 . H93 . 109.476 no
H92 . C9 . H93 . 109.476 no
C4 . C10 . C11 . 107.4(4) yes
C4 . C10 . C12 . 110.3(4) yes
C11 . C10 . C12 . 109.3(5) yes
C4 . C10 . H101 . 110.213 no
C11 . C10 . H101 . 111.195 no
C12 . C10 . H101 . 108.367 no
C10 . C11 . H111 . 109.466 no
C10 . C11 . H112 . 109.468 no
H111 . C11 . H112 . 109.477 no
C10 . C11 . H113 . 109.466 no
H111 . C11 . H113 . 109.474 no
H112 . C11 . H113 . 109.477 no
C10 . C12 . H121 . 109.464 no
C10 . C12 . H122 . 109.464 no
H121 . C12 . H122 . 109.473 no
C10 . C12 . H123 . 109.469 no
H121 . C12 . H123 . 109.478 no
H122 . C12 . H123 . 109.479 no
C4 . C80 . C81 . 109.5(7) yes
C4 . C80 . C82 . 103.4(9) yes
C81 . C80 . C82 . 105.4(10) yes
C4 . C80 . H801 . 112.062 no
C81 . C80 . H801 . 110.320 no
C82 . C80 . H801 . 115.756 no
C80 . C81 . H811 . 109.468 no
C80 . C81 . H812 . 109.465 no
C80 . C81 . H813 . 109.468 no
H811 . C81 . H812 . 109.474 no
H811 . C81 . H813 . 109.478 no
H812 . C81 . H813 . 109.474 no
C80 . C82 . H821 . 109.480 no
C80 . C82 . H822 . 109.470 no
C80 . C82 . H823 . 109.454 no
H821 . C82 . H822 . 109.493 no
H821 . C82 . H823 . 109.472 no
H822 . C82 . H823 . 109.459 no
C6 . C13 . C14 . 114.8(3) yes
C6 . C13 . C15 . 109.9(2) yes
C14 . C13 . C15 . 110.1(3) yes
C6 . C13 . H131 . 105.672 no
C14 . C13 . H131 . 105.357 no
C15 . C13 . H131 . 110.799 no
C13 . C14 . H141 . 109.467 no
C13 . C14 . H142 . 109.467 no
H141 . C14 . H142 . 109.476 no
C13 . C14 . H143 . 109.467 no
H141 . C14 . H143 . 109.476 no
H142 . C14 . H143 . 109.476 no
C13 . C15 . H151 . 109.467 no
C13 . C15 . H152 . 109.467 no
H151 . C15 . H152 . 109.476 no
C13 . C15 . H153 . 109.467 no
H151 . C15 . H153 . 109.476 no
H152 . C15 . H153 . 109.476 no
Ru1 . S2 . C16 . 107.01(8) yes
S2 . C16 . C17 . 118.68(18) yes
S2 . C16 . C21 . 121.05(19) yes
C17 . C16 . C21 . 120.0(2) yes
C16 . C17 . C18 . 118.5(2) yes
C16 . C17 . C22 . 121.2(2) yes
C18 . C17 . C22 . 120.3(2) yes
C17 . C18 . C19 . 122.2(3) yes
C17 . C18 . H181 . 118.911 no
C19 . C18 . H181 . 118.911 no
C18 . C19 . C20 . 118.3(3) yes
C18 . C19 . C25 . 127.0(3) yes
C20 . C19 . C25 . 114.4(3) yes
C18 . C19 . C95 . 108.5(5) yes
C20 . C19 . C95 . 132.0(4) yes
C19 . C20 . C21 . 122.5(3) yes
C19 . C20 . H201 . 118.748 no
C21 . C20 . H201 . 118.748 no
C16 . C21 . C20 . 118.5(3) yes
C16 . C21 . C28 . 121.0(2) yes
C20 . C21 . C28 . 120.4(3) yes
C17 . C22 . C23 . 114.8(2) yes
C17 . C22 . C24 . 109.5(2) yes
C23 . C22 . C24 . 109.7(2) yes
C17 . C22 . H221 . 105.806 no
C23 . C22 . H221 . 105.629 no
C24 . C22 . H221 . 111.358 no
C22 . C23 . H231 . 109.467 no
C22 . C23 . H232 . 109.467 no
H231 . C23 . H232 . 109.476 no
C22 . C23 . H233 . 109.467 no
H231 . C23 . H233 . 109.476 no
H232 . C23 . H233 . 109.476 no
C22 . C24 . H241 . 109.467 no
C22 . C24 . H242 . 109.467 no
H241 . C24 . H242 . 109.476 no
C22 . C24 . H243 . 109.467 no
H241 . C24 . H243 . 109.476 no
H242 . C24 . H243 . 109.476 no
C19 . C25 . C26 . 105.4(4) yes
C19 . C25 . C27 . 110.8(4) yes
C26 . C25 . C27 . 106.4(5) yes
C19 . C25 . H251 . 110.294 no
C26 . C25 . H251 . 114.413 no
C27 . C25 . H251 . 109.332 no
C25 . C26 . H261 . 109.467 no
C25 . C26 . H262 . 109.467 no
H261 . C26 . H262 . 109.475 no
C25 . C26 . H263 . 109.467 no
H261 . C26 . H263 . 109.476 no
H262 . C26 . H263 . 109.476 no
C25 . C27 . H271 . 109.466 no
C25 . C27 . H272 . 109.467 no
H271 . C27 . H272 . 109.476 no
C25 . C27 . H273 . 109.466 no
H271 . C27 . H273 . 109.476 no
H272 . C27 . H273 . 109.476 no
C19 . C95 . C96 . 113.1(7) yes
C19 . C95 . C97 . 105.4(8) yes
C96 . C95 . C97 . 109.8(9) yes
C19 . C95 . H951 . 109.936 no
C96 . C95 . H951 . 105.512 no
C97 . C95 . H951 . 113.241 no
C95 . C96 . H961 . 109.466 no
C95 . C96 . H962 . 109.466 no
C95 . C96 . H963 . 109.466 no
H961 . C96 . H962 . 109.476 no
H961 . C96 . H963 . 109.476 no
H962 . C96 . H963 . 109.476 no
C95 . C97 . H971 . 109.467 no
C95 . C97 . H972 . 109.466 no
C95 . C97 . H973 . 109.467 no
H971 . C97 . H972 . 109.476 no
H971 . C97 . H973 . 109.477 no
H972 . C97 . H973 . 109.476 no
C21 . C28 . C29 . 114.9(3) yes
C21 . C28 . C30 . 110.4(2) yes
C29 . C28 . C30 . 108.9(3) yes
C21 . C28 . H281 . 104.830 no
C29 . C28 . H281 . 106.381 no
C30 . C28 . H281 . 111.318 no
C28 . C29 . H291 . 109.467 no
C28 . C29 . H292 . 109.467 no
H291 . C29 . H292 . 109.476 no
C28 . C29 . H293 . 109.467 no
H291 . C29 . H293 . 109.476 no
H292 . C29 . H293 . 109.476 no
C28 . C30 . H301 . 109.467 no
C28 . C30 . H302 . 109.467 no
H301 . C30 . H302 . 109.476 no
C28 . C30 . H303 . 109.467 no
H301 . C30 . H303 . 109.476 no
H302 . C30 . H303 . 109.476 no
Ru1 . P1 . C31 . 111.23(8) yes
Ru1 . P1 . C37 . 116.48(8) yes
C31 . P1 . C37 . 100.68(10) yes
Ru1 . P1 . C43 . 120.23(8) yes
C31 . P1 . C43 . 103.58(11) yes
C37 . P1 . C43 . 102.17(11) yes
P1 . C31 . C32 . 117.67(19) yes
P1 . C31 . C36 . 123.8(2) yes
C32 . C31 . C36 . 118.4(2) yes
C31 . C32 . C33 . 120.8(3) yes
C31 . C32 . H321 . 119.575 no
C33 . C32 . H321 . 119.575 no
C32 . C33 . C34 . 119.8(3) yes
C32 . C33 . H331 . 120.080 no
C34 . C33 . H331 . 120.080 no
C33 . C34 . C35 . 120.0(3) yes
C33 . C34 . H341 . 120.005 no
C35 . C34 . H341 . 120.005 no
C34 . C35 . C36 . 120.6(3) yes
C34 . C35 . H351 . 119.683 no
C36 . C35 . H351 . 119.683 no
C31 . C36 . C35 . 120.2(3) yes
C31 . C36 . H361 . 119.879 no
C35 . C36 . H361 . 119.879 no
P1 . C37 . C38 . 121.51(18) yes
P1 . C37 . C42 . 119.78(18) yes
C38 . C37 . C42 . 118.7(2) yes
C37 . C38 . C39 . 120.3(2) yes
C37 . C38 . H381 . 119.834 no
C39 . C38 . H381 . 119.834 no
C38 . C39 . C40 . 120.4(2) yes
C38 . C39 . H391 . 119.797 no
C40 . C39 . H391 . 119.797 no
C39 . C40 . C41 . 119.5(2) yes
C39 . C40 . H401 . 120.269 no
C41 . C40 . H401 . 120.269 no
C40 . C41 . C42 . 120.3(2) yes
C40 . C41 . H411 . 119.829 no
C42 . C41 . H411 . 119.829 no
C37 . C42 . C41 . 120.8(2) yes
C37 . C42 . H421 . 119.624 no
C41 . C42 . H421 . 119.624 no
P1 . C43 . C44 . 120.40(18) yes
P1 . C43 . C48 . 120.54(18) yes
C44 . C43 . C48 . 118.8(2) yes
C43 . C44 . C45 . 120.6(2) yes
C43 . C44 . H441 . 119.689 no
C45 . C44 . H441 . 119.689 no
C44 . C45 . C46 . 119.9(3) yes
C44 . C45 . H451 . 120.050 no
C46 . C45 . H451 . 120.050 no
C45 . C46 . C47 . 119.9(3) yes
C45 . C46 . H461 . 120.041 no
C47 . C46 . H461 . 120.041 no
C46 . C47 . C48 . 120.4(3) yes
C46 . C47 . H471 . 119.802 no
C48 . C47 . H471 . 119.802 no
C43 . C48 . C47 . 120.4(2) yes
C43 . C48 . H481 . 119.810 no
C47 . C48 . H481 . 119.810 no
Ru1 . P2 . C49 . 109.83(8) yes
Ru1 . P2 . C55 . 118.58(8) yes
C49 . P2 . C55 . 100.15(11) yes
Ru1 . P2 . C61 . 119.73(8) yes
C49 . P2 . C61 . 104.22(11) yes
C55 . P2 . C61 . 101.78(11) yes
P2 . C49 . C50 . 117.25(19) yes
P2 . C49 . C54 . 123.5(2) yes
C50 . C49 . C54 . 119.2(2) yes
C49 . C50 . C51 . 120.7(3) yes
C49 . C50 . H501 . 119.647 no
C51 . C50 . H501 . 119.647 no
C50 . C51 . C52 . 119.8(3) yes
C50 . C51 . H511 . 120.119 no
C52 . C51 . H511 . 120.119 no
C51 . C52 . C53 . 120.0(3) yes
C51 . C52 . H521 . 120.017 no
C53 . C52 . H521 . 120.017 no
C52 . C53 . C54 . 120.6(3) yes
C52 . C53 . H531 . 119.679 no
C54 . C53 . H531 . 119.679 no
C49 . C54 . C53 . 119.7(3) yes
C49 . C54 . H541 . 120.138 no
C53 . C54 . H541 . 120.137 no
P2 . C55 . C56 . 122.23(18) yes
P2 . C55 . C60 . 118.59(18) yes
C56 . C55 . C60 . 119.1(2) yes
C55 . C56 . C57 . 120.2(2) yes
C55 . C56 . H561 . 119.881 no
C57 . C56 . H561 . 119.881 no
C56 . C57 . C58 . 120.3(3) yes
C56 . C57 . H571 . 119.826 no
C58 . C57 . H571 . 119.826 no
C57 . C58 . C59 . 119.8(2) yes
C57 . C58 . H581 . 120.089 no
C59 . C58 . H581 . 120.089 no
C58 . C59 . C60 . 120.2(3) yes
C58 . C59 . H591 . 119.917 no
C60 . C59 . H591 . 119.917 no
C55 . C60 . C59 . 120.3(2) yes
C55 . C60 . H601 . 119.859 no
C59 . C60 . H601 . 119.859 no
P2 . C61 . C62 . 119.83(19) yes
P2 . C61 . C66 . 120.93(19) yes
C62 . C61 . C66 . 119.0(2) yes
C61 . C62 . C63 . 120.2(3) yes
C61 . C62 . H621 . 119.913 no
C63 . C62 . H621 . 119.913 no
C62 . C63 . C64 . 120.0(3) yes
C62 . C63 . H631 . 120.009 no
C64 . C63 . H631 . 120.009 no
C63 . C64 . C65 . 120.3(3) yes
C63 . C64 . H641 . 119.871 no
C65 . C64 . H641 . 119.871 no
C64 . C65 . C66 . 120.2(3) yes
C64 . C65 . H651 . 119.891 no
C66 . C65 . H651 . 119.891 no
C61 . C66 . C65 . 120.3(3) yes
C61 . C66 . H661 . 119.828 no
C65 . C66 . H661 . 119.828 no
O1 . C67 . C68 . 123.4(5) yes
O1 . C67 . C69 . 121.1(5) yes
C68 . C67 . C69 . 115.5(4) yes
C67 . C68 . H681 . 109.466 no
C67 . C68 . H682 . 109.467 no
H681 . C68 . H682 . 109.475 no
C67 . C68 . H683 . 109.467 no
H681 . C68 . H683 . 109.476 no
H682 . C68 . H683 . 109.476 no
C67 . C69 . H691 . 109.467 no
C67 . C69 . H692 . 109.466 no
H691 . C69 . H692 . 109.475 no
C67 . C69 . H693 . 109.467 no
H691 . C69 . H693 . 109.476 no
H692 . C69 . H693 . 109.476 no
O2 . C70 . C71 . 118.3(4) yes
O2 . C70 . C72 . 125.3(4) yes
C71 . C70 . C72 . 116.3(4) yes
C70 . C71 . H711 . 109.467 no
C70 . C71 . H712 . 109.467 no
H711 . C71 . H712 . 109.476 no
C70 . C71 . H713 . 109.467 no
H711 . C71 . H713 . 109.476 no
H712 . C71 . H713 . 109.476 no
C70 . C72 . H721 . 109.467 no
C70 . C72 . H722 . 109.467 no
H721 . C72 . H722 . 109.476 no
C70 . C72 . H723 . 109.467 no
H721 . C72 . H723 . 109.476 no
H722 . C72 . H723 . 109.476 no