# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'James Wilton-Ely'
_publ_contact_author_email       J.WILTON-ELY@IMPERIAL.AC.UK

_publ_section_title              
;
Bimetallic complexes based on carboxylate and xanthate
ligands: Synthesis and electrochemical investigations
;
loop_
_publ_author_name
'James Wilton-Ely'
'Katherine Holt'
'Nina H. Leung'
'Yvonne H. Lin'
'Amber L. Thompson'

# Attachment 'Wilton-Ely_Xanthates.cif'
#==============================================================================
data_2
_database_code_depnum_ccdc_archive 'CCDC 705312'
#==============================================================================
_audit_creation_date             08-06-02
_audit_creation_method           CRYSTALS_ver_12.85

_publ_section_exptl_refinement   
;
The central benzene ring was found to exhibit large and prolate
diplacement ellipsoids on refinement. In addition, examination of
the difference map showed residual electron density above and
below the ring. A two component model was examined, but the
ellipsoids were still prolate and some of the distances were
irregular. Given the location of the inversion centre in the
middle of the ring the best model proved to be composed of two
partially occupied rings fixed in regular hexagons rotated such
that when the symmetry was take into account there was a total
of four orientations, two approximately in the equatorial plane
of the ruthenium and sulphur atoms and two at approximately
right angles to it.

Given the low occupancy, it was necessary to fix the isotropic
displacement parameters to a common value and refine the phenyl
rings using a riding model.
;

_oxford_structure_analysis_title 5734
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   35.8614(5)
_cell_length_b                   12.3470(2)
_cell_length_c                   26.4338(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.6973(6)
_cell_angle_gamma                90
_cell_volume                     10167.1(3)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C96 H90 Cl3 O4 P4 Ru2 S4
# Dc = 1.22 Fooo = 4568.00 Mu = 5.65 M = 934.21
# Found Formula = C100 H94.00 Cl12 O4 P4 Ru2 S4
# Dc = 1.46 FOOO = 4568.00 Mu = 8.07 M = 1119.79

_chemical_formula_sum            'C100 H94 Cl12 O4 P4 Ru2 S4'
_chemical_formula_moiety         'C96 H90 O4 P4 Ru2 S4, 4(C H Cl3)'
_chemical_compound_source        .
_chemical_formula_weight         2239.58

_cell_measurement_reflns_used    11737
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.22

_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             4568.001
_exptl_absorpt_coefficient_mu    0.807

# Sheldrick geometric approximatio 0.87 0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.98
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            66391
_reflns_number_total             11512
_diffrn_reflns_av_R_equivalents  0.061
# Number of reflections with Friedels Law is 11512
# Number of reflections without Friedels Law is 22307
# Theoretical number of reflections is about 11668

_diffrn_reflns_theta_min         5.109
_diffrn_reflns_theta_max         27.491
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        26.116
_diffrn_measured_fraction_theta_full 0.990

_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_reflns_limit_h_min              -46
_reflns_limit_h_max              40
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              34

_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      110.89

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.11
_refine_diff_density_max         1.37

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     921
_refine_ls_number_parameters     552
_oxford_refine_ls_R_factor_ref   0.0571
_refine_ls_wR_factor_ref         0.0534
_refine_ls_goodness_of_fit_ref   0.9992
_refine_ls_shift/su_max          0.001925

# The values computed from all data
_oxford_reflns_number_all        11510
_refine_ls_R_factor_all          0.0873
_refine_ls_wR_factor_all         0.0742

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                8502
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_gt          0.0534

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_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:
1.07 0.347 0.909 0.128 0.263
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

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

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ru1 Ru 0.652576(10) 0.16434(3) 0.586740(14) 0.0224 1.0000 Uani . . . . . . .
S2 S 0.65424(3) 0.12187(10) 0.49478(5) 0.0310 1.0000 Uani . . . . . . .
C3 C 0.60019(14) 0.1245(4) 0.46202(18) 0.0301 1.0000 Uani . . . . . . .
S4 S 0.57852(3) 0.14265(10) 0.50477(5) 0.0289 1.0000 Uani . . . . . . .
O5 O 0.57831(10) 0.1120(3) 0.40411(13) 0.0382 1.0000 Uani . . . . . . .
P13 P 0.64903(3) 0.35284(9) 0.56732(5) 0.0251 1.0000 Uani . . . . . . .
C14 C 0.65372(14) 0.4455(4) 0.62477(19) 0.0289 1.0000 Uani . . . . . . .
C15 C 0.68429(15) 0.4234(4) 0.6827(2) 0.0329 1.0000 Uani . . . . . . .
C16 C 0.69053(16) 0.4961(4) 0.7264(2) 0.0390 1.0000 Uani . . . . . . .
C17 C 0.66669(17) 0.5899(4) 0.7136(2) 0.0395 1.0000 Uani . . . . . . .
C18 C 0.63594(18) 0.6113(4) 0.6568(2) 0.0409 1.0000 Uani . . . . . . .
C19 C 0.62975(17) 0.5399(4) 0.6126(2) 0.0356 1.0000 Uani . . . . . . .
C20 C 0.59903(15) 0.3956(4) 0.50361(19) 0.0320 1.0000 Uani . . . . . . .
C21 C 0.56136(16) 0.4015(4) 0.5062(2) 0.0362 1.0000 Uani . . . . . . .
C22 C 0.52227(17) 0.4225(5) 0.4570(2) 0.0470 1.0000 Uani . . . . . . .
C23 C 0.5205(2) 0.4352(6) 0.4041(3) 0.0588 1.0000 Uani . . . . . . .
C24 C 0.5569(2) 0.4278(7) 0.4003(3) 0.0692 1.0000 Uani . . . . . . .
C25 C 0.59687(18) 0.4086(5) 0.4501(2) 0.0479 1.0000 Uani . . . . . . .
C26 C 0.69054(15) 0.4087(4) 0.55327(19) 0.0296 1.0000 Uani . . . . . . .
C27 C 0.69287(18) 0.5201(4) 0.5462(2) 0.0404 1.0000 Uani . . . . . . .
C28 C 0.72456(19) 0.5625(5) 0.5362(3) 0.0493 1.0000 Uani . . . . . . .
C29 C 0.75365(18) 0.4951(5) 0.5323(2) 0.0459 1.0000 Uani . . . . . . .
C30 C 0.75197(17) 0.3852(5) 0.5399(2) 0.0407 1.0000 Uani . . . . . . .
C31 C 0.72065(14) 0.3418(4) 0.5506(2) 0.0335 1.0000 Uani . . . . . . .
P32 P 0.65624(3) -0.01835(9) 0.61558(5) 0.0240 1.0000 Uani . . . . . . .
C33 C 0.70309(14) -0.0961(4) 0.62548(19) 0.0276 1.0000 Uani . . . . . . .
C34 C 0.72644(15) -0.0647(4) 0.5990(2) 0.0350 1.0000 Uani . . . . . . .
C35 C 0.76158(17) -0.1248(5) 0.6063(2) 0.0456 1.0000 Uani . . . . . . .
C36 C 0.77392(17) -0.2167(5) 0.6405(2) 0.0447 1.0000 Uani . . . . . . .
C37 C 0.75133(18) -0.2476(4) 0.6682(3) 0.0453 1.0000 Uani . . . . . . .
C38 C 0.71615(16) -0.1889(4) 0.6603(2) 0.0374 1.0000 Uani . . . . . . .
C39 C 0.66097(15) -0.0412(4) 0.6872(2) 0.0289 1.0000 Uani . . . . . . .
C40 C 0.69831(16) -0.0030(4) 0.7361(2) 0.0362 1.0000 Uani . . . . . . .
C41 C 0.70651(18) -0.0272(4) 0.7921(2) 0.0428 1.0000 Uani . . . . . . .
C42 C 0.6777(2) -0.0879(5) 0.8004(2) 0.0461 1.0000 Uani . . . . . . .
C43 C 0.6408(2) -0.1236(5) 0.7530(2) 0.0465 1.0000 Uani . . . . . . .
C44 C 0.63210(17) -0.1009(4) 0.6963(2) 0.0355 1.0000 Uani . . . . . . .
C45 C 0.61115(14) -0.1052(4) 0.56763(19) 0.0282 1.0000 Uani . . . . . . .
C46 C 0.61563(17) -0.1924(4) 0.5382(2) 0.0369 1.0000 Uani . . . . . . .
C47 C 0.5801(2) -0.2553(5) 0.5015(2) 0.0485 1.0000 Uani . . . . . . .
C48 C 0.54067(19) -0.2323(5) 0.4952(2) 0.0566 1.0000 Uani . . . . . . .
C49 C 0.53544(17) -0.1452(6) 0.5235(3) 0.0563 1.0000 Uani . . . . . . .
C50 C 0.57055(15) -0.0800(5) 0.5596(2) 0.0390 1.0000 Uani . . . . . . .
C51 C 0.63228(14) 0.1981(4) 0.64628(19) 0.0271 1.0000 Uani . . . . . . .
C52 C 0.59208(14) 0.2120(4) 0.6356(2) 0.0305 1.0000 Uani . . . . . . .
C53 C 0.57824(15) 0.2368(4) 0.6803(2) 0.0369 1.0000 Uani . . . . . . .
C54 C 0.5548(2) 0.3456(5) 0.6650(3) 0.0542 1.0000 Uani . . . . . . .
C55 C 0.61619(19) 0.2433(6) 0.7420(2) 0.0523 1.0000 Uani . . . . . . .
C56 C 0.5477(2) 0.1474(6) 0.6773(3) 0.0617 1.0000 Uani . . . . . . .
C57 C 0.70958(14) 0.1789(4) 0.64149(19) 0.0273 1.0000 Uani . . . . . . .
O58 O 0.74534(10) 0.1882(3) 0.67644(15) 0.0409 1.0000 Uani . . . . . . .
C59 C 0.6327(3) 0.4473(8) 0.3172(5) 0.097(3) 0.720(3) Uiso D . P . 1 . .
Cl60 Cl 0.62352(12) 0.5537(2) 0.35252(15) 0.0857 0.720(3) Uani D . P . 1 . .
Cl61 Cl 0.58357(12) 0.3875(3) 0.26638(14) 0.0972 0.720(3) Uani D . P . 1 . .
Cl62 Cl 0.66669(16) 0.3546(4) 0.36674(17) 0.1284 0.720(3) Uani D . P . 1 . .
C63 C 0.61940(18) 0.8660(5) 0.4031(3) 0.0596 1.0000 Uani D . . . . . .
Cl64 Cl 0.65696(7) 0.7653(2) 0.44008(10) 0.0943 1.0000 Uani D . . . . . .
Cl65 Cl 0.56784(6) 0.8136(3) 0.36109(10) 0.0969 1.0000 Uani D . . . . . .
Cl66 Cl 0.63527(7) 0.93903(17) 0.36084(8) 0.0763 1.0000 Uani D . . . . . .
C67 C 0.6524(6) 0.3622(15) 0.3411(8) 0.097(3) 0.280(3) Uiso D . P . 2 . .
Cl68 Cl 0.6243(5) 0.2676(12) 0.3573(7) 0.169(3) 0.280(3) Uiso D . P . 2 . .
Cl69 Cl 0.6214(5) 0.4753(13) 0.3089(7) 0.169(3) 0.280(3) Uiso D . P . 2 . .
Cl70 Cl 0.6938(5) 0.3998(13) 0.4090(7) 0.169(3) 0.280(3) Uiso D . P . 2 . .
C60 C 0.53194(15) 0.1227(4) 0.37445(17) 0.0362(7) 0.749(3) Uiso D . P . 1 . .
C70 C 0.5141(2) 0.1162(4) 0.3096(2) 0.0362(7) 0.3747(16) Uiso D . P . 1 . .
C80 C 0.4716(2) 0.1449(4) 0.2725(2) 0.0362(7) 0.3747(16) Uiso . . P . 1 . .
C90 C 0.4556(2) 0.1485(4) 0.2127(2) 0.0362(7) 0.3747(16) Uiso . . P . 1 . .
C100 C 0.4822(2) 0.1233(4) 0.1900(2) 0.0362(7) 0.3747(16) Uiso D . P . 1 . .
C110 C 0.5248(2) 0.0946(4) 0.2271(2) 0.0362(7) 0.3747(16) Uiso . . P . 1 . .
C120 C 0.5407(2) 0.0910(4) 0.2869(2) 0.0362(7) 0.3747(16) Uiso . . P . 1 . .
C61 C 0.53194(15) 0.1227(4) 0.37445(17) 0.0362(7) 0.251(3) Uiso D . P . 2 . .
C71 C 0.5222(3) 0.1437(9) 0.3110(3) 0.0362(7) 0.1253(16) Uiso D . P . 2 . .
C81 C 0.5147(3) 0.2418(9) 0.2817(3) 0.0362(7) 0.1253(16) Uiso . . P . 2 . .
C91 C 0.4996(3) 0.2430(9) 0.2221(3) 0.0362(7) 0.1253(16) Uiso . . P . 2 . .
C101 C 0.4920(3) 0.1461(9) 0.1917(3) 0.0362(7) 0.1253(16) Uiso D . P . 2 . .
C111 C 0.4994(3) 0.0480(9) 0.2210(3) 0.0362(7) 0.1253(16) Uiso . . P . 2 . .
C121 C 0.5145(3) 0.0468(9) 0.2806(3) 0.0362(7) 0.1253(16) Uiso . . P . 2 . .
H151 H 0.7009 0.3598 0.6919 0.0393 1.0000 Uiso R . . . . . .
H161 H 0.7110 0.4808 0.7649 0.0461 1.0000 Uiso R . . . . . .
H171 H 0.6713 0.6396 0.7432 0.0492 1.0000 Uiso R . . . . . .
H181 H 0.6187 0.6742 0.6475 0.0481 1.0000 Uiso R . . . . . .
H191 H 0.6094 0.5553 0.5740 0.0431 1.0000 Uiso R . . . . . .
H211 H 0.5623 0.3911 0.5420 0.0402 1.0000 Uiso R . . . . . .
H221 H 0.4974 0.4285 0.4597 0.0493 1.0000 Uiso R . . . . . .
H231 H 0.4943 0.4490 0.3708 0.0621 1.0000 Uiso R . . . . . .
H241 H 0.5555 0.4361 0.3642 0.0733 1.0000 Uiso R . . . . . .
H251 H 0.6222 0.4053 0.4474 0.0542 1.0000 Uiso R . . . . . .
H271 H 0.6728 0.5664 0.5486 0.0480 1.0000 Uiso R . . . . . .
H281 H 0.7265 0.6371 0.5321 0.0571 1.0000 Uiso R . . . . . .
H291 H 0.7746 0.5232 0.5245 0.0551 1.0000 Uiso R . . . . . .
H301 H 0.7718 0.3390 0.5377 0.0491 1.0000 Uiso R . . . . . .
H311 H 0.7199 0.2666 0.5564 0.0414 1.0000 Uiso R . . . . . .
H341 H 0.7186 -0.0020 0.5759 0.0422 1.0000 Uiso R . . . . . .
H351 H 0.7769 -0.1022 0.5880 0.0541 1.0000 Uiso R . . . . . .
H361 H 0.7972 -0.2582 0.6449 0.0490 1.0000 Uiso R . . . . . .
H371 H 0.7601 -0.3087 0.6926 0.0504 1.0000 Uiso R . . . . . .
H381 H 0.7008 -0.2106 0.6785 0.0433 1.0000 Uiso R . . . . . .
H401 H 0.7181 0.0392 0.7309 0.0412 1.0000 Uiso R . . . . . .
H411 H 0.7319 -0.0029 0.8244 0.0503 1.0000 Uiso R . . . . . .
H421 H 0.6834 -0.1039 0.8383 0.0562 1.0000 Uiso R . . . . . .
H431 H 0.6210 -0.1634 0.7585 0.0603 1.0000 Uiso R . . . . . .
H441 H 0.6066 -0.1270 0.6645 0.0440 1.0000 Uiso R . . . . . .
H461 H 0.6428 -0.2095 0.5429 0.0402 1.0000 Uiso R . . . . . .
H471 H 0.5832 -0.3134 0.4810 0.0506 1.0000 Uiso R . . . . . .
H481 H 0.5170 -0.2761 0.4714 0.0543 1.0000 Uiso R . . . . . .
H491 H 0.5085 -0.1300 0.5187 0.0621 1.0000 Uiso R . . . . . .
H501 H 0.5670 -0.0201 0.5785 0.0453 1.0000 Uiso R . . . . . .
H511 H 0.6541 0.2050 0.6855 0.0332 1.0000 Uiso R . . . . . .
H521 H 0.5699 0.2056 0.5966 0.0382 1.0000 Uiso R . . . . . .
H541 H 0.5453 0.3616 0.6923 0.0830 1.0000 Uiso R . . . . . .
H542 H 0.5744 0.4015 0.6667 0.0830 1.0000 Uiso R . . . . . .
H543 H 0.5304 0.3416 0.6261 0.0830 1.0000 Uiso R . . . . . .
H552 H 0.6062 0.2580 0.7689 0.0788 1.0000 Uiso R . . . . . .
H553 H 0.6353 0.3006 0.7445 0.0789 1.0000 Uiso R . . . . . .
H551 H 0.6316 0.1757 0.7520 0.0790 1.0000 Uiso R . . . . . .
H561 H 0.5374 0.1630 0.7039 0.1038 1.0000 Uiso R . . . . . .
H563 H 0.5624 0.0789 0.6871 0.1039 1.0000 Uiso R . . . . . .
H562 H 0.5236 0.1449 0.6381 0.1040 1.0000 Uiso R . . . . . .
H591 H 0.6471 0.4767 0.2961 0.1272 0.720(3) Uiso R . P . 1 . .
H631 H 0.6192 0.9152 0.4320 0.0711 1.0000 Uiso R . . . . . .
H671 H 0.6633 0.3299 0.3169 0.1270 0.280(3) Uiso R . P . 2 . .
H601 H 0.5236 0.1879 0.3852 0.0466 0.749(3) Uiso R . P . 1 . .
H602 H 0.5213 0.0624 0.3857 0.0466 0.749(3) Uiso R . P . 1 . .
H611 H 0.5216 0.1761 0.3903 0.0466 0.251(3) Uiso R . P . 2 . .
H612 H 0.5200 0.0543 0.3750 0.0466 0.251(3) Uiso R . P . 2 . .
H801 H 0.4534 0.1621 0.2880 0.0466 0.3747(16) Uiso R . P . 1 . .
H901 H 0.4266 0.1681 0.1873 0.0466 0.3747(16) Uiso R . P . 1 . .
H1101 H 0.5429 0.0774 0.2116 0.0468 0.3747(16) Uiso R . P . 1 . .
H1201 H 0.5698 0.0714 0.3123 0.0468 0.3747(16) Uiso R . P . 1 . .
H811 H 0.5200 0.3080 0.3024 0.0466 0.1253(16) Uiso R . P . 2 . .
H911 H 0.4946 0.3101 0.2021 0.0466 0.1253(16) Uiso R . P . 2 . .
H1111 H 0.4941 -0.0182 0.2002 0.0466 0.1253(16) Uiso R . P . 2 . .
H1211 H 0.5196 -0.0202 0.3006 0.0466 0.1253(16) Uiso R . P . 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 0.01956(15) 0.02477(17) 0.01949(15) 0.00064(14) 0.00708(12) 0.00074(14)
S2 0.0250(5) 0.0419(6) 0.0229(5) -0.0012(5) 0.0095(4) 0.0038(5)
C3 0.028(2) 0.032(2) 0.020(2) -0.0025(17) 0.0037(17) 0.0030(18)
S4 0.0221(5) 0.0371(6) 0.0226(5) -0.0002(4) 0.0073(4) 0.0004(4)
O5 0.0307(16) 0.056(2) 0.0185(15) -0.0047(15) 0.0051(13) 0.0022(15)
P13 0.0248(5) 0.0269(6) 0.0212(5) 0.0021(4) 0.0095(4) 0.0022(4)
C14 0.033(2) 0.028(2) 0.027(2) -0.0010(18) 0.0157(18) -0.0013(18)
C15 0.029(2) 0.037(3) 0.030(2) 0.0004(19) 0.0123(19) 0.0010(19)
C16 0.038(2) 0.047(3) 0.028(2) -0.006(2) 0.013(2) -0.005(2)
C17 0.050(3) 0.037(3) 0.039(3) -0.011(2) 0.027(2) -0.006(2)
C18 0.047(3) 0.031(3) 0.042(3) -0.006(2) 0.021(2) 0.004(2)
C19 0.044(3) 0.029(2) 0.030(2) 0.0010(19) 0.015(2) 0.004(2)
C20 0.035(2) 0.031(2) 0.024(2) 0.0046(18) 0.0104(19) 0.0067(19)
C21 0.034(2) 0.035(3) 0.033(2) 0.004(2) 0.012(2) 0.011(2)
C22 0.033(2) 0.051(3) 0.046(3) 0.001(2) 0.012(2) 0.012(2)
C23 0.047(3) 0.072(4) 0.037(3) 0.007(3) 0.005(2) 0.023(3)
C24 0.057(3) 0.110(5) 0.028(3) 0.019(3) 0.012(3) 0.030(4)
C25 0.043(3) 0.065(4) 0.031(3) 0.008(2) 0.014(2) 0.013(3)
C26 0.032(2) 0.035(2) 0.021(2) 0.0012(18) 0.0127(18) -0.0034(19)
C27 0.047(3) 0.034(3) 0.043(3) 0.005(2) 0.025(2) -0.001(2)
C28 0.055(3) 0.042(3) 0.050(3) 0.010(2) 0.025(3) -0.011(3)
C29 0.041(3) 0.059(3) 0.041(3) 0.003(3) 0.023(2) -0.010(3)
C30 0.037(2) 0.049(3) 0.037(3) -0.001(2) 0.019(2) -0.004(2)
C31 0.032(2) 0.036(2) 0.033(2) 0.000(2) 0.0169(19) -0.004(2)
P32 0.0212(5) 0.0250(5) 0.0231(5) 0.0005(4) 0.0089(4) -0.0001(4)
C33 0.025(2) 0.027(2) 0.024(2) -0.0019(17) 0.0074(17) -0.0004(17)
C34 0.033(2) 0.041(3) 0.031(2) 0.009(2) 0.016(2) 0.010(2)
C35 0.040(3) 0.060(3) 0.041(3) 0.008(2) 0.023(2) 0.014(2)
C36 0.036(3) 0.048(3) 0.042(3) 0.000(2) 0.013(2) 0.017(2)
C37 0.051(3) 0.031(3) 0.050(3) 0.008(2) 0.022(3) 0.015(2)
C38 0.038(2) 0.029(2) 0.044(3) 0.005(2) 0.020(2) 0.0011(19)
C39 0.032(2) 0.020(2) 0.030(2) 0.0012(17) 0.0125(18) 0.0016(17)
C40 0.041(2) 0.034(3) 0.030(2) 0.002(2) 0.014(2) -0.001(2)
C41 0.052(3) 0.038(3) 0.029(2) 0.000(2) 0.014(2) 0.001(2)
C42 0.070(3) 0.043(3) 0.030(2) 0.003(2) 0.028(3) 0.000(3)
C43 0.061(3) 0.048(3) 0.043(3) 0.001(2) 0.035(3) -0.009(3)
C44 0.041(3) 0.032(3) 0.037(3) -0.002(2) 0.023(2) -0.003(2)
C45 0.028(2) 0.029(2) 0.023(2) 0.0019(17) 0.0088(17) -0.0057(17)
C46 0.041(2) 0.034(3) 0.028(2) -0.0017(19) 0.011(2) -0.007(2)
C47 0.058(3) 0.039(3) 0.028(3) -0.002(2) 0.006(2) -0.014(2)
C48 0.045(3) 0.059(4) 0.037(3) 0.003(3) -0.002(2) -0.027(3)
C49 0.028(2) 0.079(4) 0.048(3) 0.014(3) 0.008(2) -0.014(3)
C50 0.027(2) 0.046(3) 0.039(3) 0.007(2) 0.012(2) -0.005(2)
C51 0.029(2) 0.028(2) 0.023(2) -0.0002(17) 0.0113(17) -0.0010(17)
C52 0.028(2) 0.036(2) 0.026(2) 0.0012(19) 0.0118(18) 0.0055(19)
C53 0.031(2) 0.048(3) 0.032(2) 0.001(2) 0.017(2) 0.008(2)
C54 0.054(3) 0.064(4) 0.046(3) -0.001(3) 0.026(3) 0.022(3)
C55 0.047(3) 0.081(4) 0.032(3) 0.004(3) 0.023(2) 0.013(3)
C56 0.060(3) 0.074(4) 0.073(4) 0.001(3) 0.050(3) -0.005(3)
C57 0.031(2) 0.025(2) 0.029(2) 0.0034(17) 0.0163(18) -0.0012(17)
O58 0.0227(16) 0.044(2) 0.0376(18) 0.0053(15) 0.0008(14) -0.0035(14)
Cl60 0.131(2) 0.0606(16) 0.105(2) -0.0073(15) 0.088(2) -0.0154(16)
Cl61 0.114(2) 0.092(2) 0.0806(19) -0.0089(17) 0.0450(18) 0.0179(19)
Cl62 0.145(3) 0.111(3) 0.085(2) -0.018(2) 0.023(2) 0.044(3)
C63 0.060(3) 0.076(4) 0.049(3) 0.001(3) 0.031(3) 0.007(3)
Cl64 0.0868(14) 0.127(2) 0.0842(14) 0.0311(13) 0.0541(12) 0.0465(14)
Cl65 0.0569(10) 0.155(2) 0.0773(13) 0.0076(14) 0.0324(10) -0.0143(13)
Cl66 0.0980(14) 0.0803(13) 0.0675(11) -0.0136(10) 0.0540(11) -0.0162(11)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09665(14)
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 . S2 . 2.5162(12) yes
Ru1 . S4 . 2.4735(11) yes
Ru1 . P13 . 2.3731(12) yes
Ru1 . P32 . 2.3638(12) yes
Ru1 . C51 . 2.077(4) yes
Ru1 . C57 . 1.837(4) yes
S2 . C3 . 1.687(5) yes
C3 . S4 . 1.674(5) yes
C3 . O5 . 1.339(5) yes
O5 . C60 . 1.451(6) yes
P13 . C14 . 1.842(5) yes
P13 . C20 . 1.827(5) yes
P13 . C26 . 1.837(5) yes
C14 . C15 . 1.400(6) yes
C14 . C19 . 1.387(7) yes
C15 . C16 . 1.391(7) yes
C15 . H151 . 0.941 no
C16 . C17 . 1.378(8) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.379(7) yes
C17 . H171 . 0.944 no
C18 . C19 . 1.392(7) yes
C18 . H181 . 0.945 no
C19 . H191 . 0.933 no
C20 . C21 . 1.388(7) yes
C20 . C25 . 1.387(7) yes
C21 . C22 . 1.385(7) yes
C21 . H211 . 0.937 no
C22 . C23 . 1.375(9) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.362(9) yes
C23 . H231 . 0.932 no
C24 . C25 . 1.404(8) yes
C24 . H241 . 0.936 no
C25 . H251 . 0.945 no
C26 . C27 . 1.396(7) yes
C26 . C31 . 1.389(7) yes
C27 . C28 . 1.391(8) yes
C27 . H271 . 0.945 no
C28 . C29 . 1.378(9) yes
C28 . H281 . 0.935 no
C29 . C30 . 1.377(8) yes
C29 . H291 . 0.940 no
C30 . C31 . 1.394(7) yes
C30 . H301 . 0.935 no
C31 . H311 . 0.944 no
P32 . C33 . 1.838(5) yes
P32 . C39 . 1.837(5) yes
P32 . C45 . 1.828(4) yes
C33 . C34 . 1.386(6) yes
C33 . C38 . 1.397(7) yes
C34 . C35 . 1.391(7) yes
C34 . H341 . 0.939 no
C35 . C36 . 1.380(8) yes
C35 . H351 . 0.937 no
C36 . C37 . 1.388(8) yes
C36 . H361 . 0.939 no
C37 . C38 . 1.378(7) yes
C37 . H371 . 0.939 no
C38 . H381 . 0.931 no
C39 . C40 . 1.404(7) yes
C39 . C44 . 1.387(7) yes
C40 . C41 . 1.390(7) yes
C40 . H401 . 0.946 no
C41 . C42 . 1.378(8) yes
C41 . H411 . 0.937 no
C42 . C43 . 1.367(8) yes
C42 . H421 . 0.939 no
C43 . C44 . 1.399(7) yes
C43 . H431 . 0.934 no
C44 . H441 . 0.941 no
C45 . C46 . 1.383(7) yes
C45 . C50 . 1.398(7) yes
C46 . C47 . 1.394(7) yes
C46 . H461 . 0.943 no
C47 . C48 . 1.368(9) yes
C47 . H471 . 0.940 no
C48 . C49 . 1.376(10) yes
C48 . H481 . 0.938 no
C49 . C50 . 1.397(8) yes
C49 . H491 . 0.931 no
C50 . H501 . 0.936 no
C51 . C52 . 1.336(6) yes
C51 . H511 . 0.944 no
C52 . C53 . 1.521(6) yes
C52 . H521 . 0.943 no
C53 . C54 . 1.528(8) yes
C53 . C55 . 1.524(7) yes
C53 . C56 . 1.529(8) yes
C54 . H541 . 0.961 no
C54 . H542 . 0.968 no
C54 . H543 . 0.966 no
C55 . H552 . 0.960 no
C55 . H553 . 0.965 no
C55 . H551 . 0.963 no
C56 . H561 . 0.961 no
C56 . H563 . 0.963 no
C56 . H562 . 0.965 no
C57 . O58 . 1.156(5) yes
C59 . Cl60 . 1.734(9) yes
C59 . Cl61 . 1.763(9) yes
C59 . Cl62 . 1.712(9) yes
C59 . H591 . 0.996 no
C63 . Cl64 . 1.735(6) yes
C63 . Cl65 . 1.742(6) yes
C63 . Cl66 . 1.736(6) yes
C63 . H631 . 0.979 no
C67 . Cl68 . 1.732(11) yes
C67 . Cl69 . 1.724(11) yes
C67 . Cl70 . 1.732(11) yes
C67 . H671 . 0.983 no
C60 . C100 5_655 1.518(7) yes
C60 . C70 . 1.506(7) yes
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C70 . C90 5_655 1.522(12) yes
C70 . C110 5_655 1.271(12) yes
C70 . C80 . 1.390 yes
C70 . C120 . 1.390 yes
C80 . C120 5_655 1.555(10) yes
C80 . C100 5_655 1.474(13) yes
C80 . H1101 5_655 1.166 no
C80 . C90 . 1.390 yes
C80 . H801 . 0.950 no
C90 . C110 5_655 1.536(10) yes
C90 . H1201 5_655 1.255 no
C90 . C100 . 1.390 yes
C90 . H901 . 0.950 no
C100 . C120 5_655 1.305(12) yes
C100 . C110 . 1.390 yes
C110 . C120 . 1.390 yes
C110 . H1101 . 0.950 no
C120 . H1201 . 0.950 no
C61 . C101 5_655 1.547(9) yes
C61 . C71 . 1.557(9) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C71 . C91 5_655 1.483(9) yes
C71 . C111 5_655 1.435(9) yes
C71 . C81 . 1.390 yes
C71 . C121 . 1.390 yes
C81 . H911 5_655 1.071 no
C81 . C81 5_655 1.473(16) yes
C81 . C101 5_655 1.454(9) yes
C81 . C91 . 1.390 yes
C81 . H811 . 0.950 no
C91 . H811 5_655 1.053 no
C91 . C91 5_655 1.464(16) yes
C91 . C101 . 1.390 yes
C91 . H911 . 0.950 no
C101 . C121 5_655 1.503(9) yes
C101 . C111 . 1.390 yes
C111 . C111 5_655 1.513(16) yes
C111 . H1211 5_655 1.055 no
C111 . C121 . 1.390 yes
C111 . H1111 . 0.950 no
C121 . H1111 5_655 1.073 no
C121 . C121 5_655 1.425(16) yes
C121 . H1211 . 0.950 no
H811 . H911 5_655 0.475 no
H1111 . H1211 5_655 0.481 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
S2 . Ru1 . S4 . 70.13(4) yes
S2 . Ru1 . P13 . 91.13(4) yes
S4 . Ru1 . P13 . 89.86(4) yes
S2 . Ru1 . P32 . 95.08(4) yes
S4 . Ru1 . P32 . 92.48(4) yes
P13 . Ru1 . P32 . 173.78(4) yes
S2 . Ru1 . C51 . 163.46(12) yes
S4 . Ru1 . C51 . 93.34(12) yes
P13 . Ru1 . C51 . 88.02(13) yes
P32 . Ru1 . C51 . 86.09(13) yes
S2 . Ru1 . C57 . 103.39(14) yes
S4 . Ru1 . C57 . 173.50(14) yes
P13 . Ru1 . C57 . 89.66(14) yes
P32 . Ru1 . C57 . 88.66(14) yes
C51 . Ru1 . C57 . 93.12(18) yes
Ru1 . S2 . C3 . 85.46(16) yes
S2 . C3 . S4 . 117.1(2) yes
S2 . C3 . O5 . 117.3(3) yes
S4 . C3 . O5 . 125.6(3) yes
Ru1 . S4 . C3 . 87.12(15) yes
C3 . O5 . C60 . 118.2(3) yes
Ru1 . P13 . C14 . 117.25(15) yes
Ru1 . P13 . C20 . 113.94(16) yes
C14 . P13 . C20 . 103.1(2) yes
Ru1 . P13 . C26 . 116.74(16) yes
C14 . P13 . C26 . 100.4(2) yes
C20 . P13 . C26 . 103.2(2) yes
P13 . C14 . C15 . 118.9(4) yes
P13 . C14 . C19 . 122.5(3) yes
C15 . C14 . C19 . 118.5(4) yes
C14 . C15 . C16 . 119.9(5) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.2 no
C15 . C16 . C17 . 120.9(5) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 119.6(5) yes
C16 . C17 . H171 . 120.7 no
C18 . C17 . H171 . 119.7 no
C17 . C18 . C19 . 120.1(5) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 119.4 no
C18 . C19 . C14 . 121.0(5) yes
C18 . C19 . H191 . 120.1 no
C14 . C19 . H191 . 119.0 no
P13 . C20 . C21 . 120.3(4) yes
P13 . C20 . C25 . 120.5(4) yes
C21 . C20 . C25 . 118.7(4) yes
C20 . C21 . C22 . 121.3(5) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 119.1 no
C21 . C22 . C23 . 119.5(5) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 120.2(5) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 120.9(6) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 119.3 no
C24 . C25 . C20 . 119.4(5) yes
C24 . C25 . H251 . 120.6 no
C20 . C25 . H251 . 120.0 no
P13 . C26 . C27 . 120.3(4) yes
P13 . C26 . C31 . 121.0(4) yes
C27 . C26 . C31 . 118.7(4) yes
C26 . C27 . C28 . 120.3(5) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 120.5(5) yes
C27 . C28 . H281 . 120.4 no
C29 . C28 . H281 . 119.0 no
C28 . C29 . C30 . 119.6(5) yes
C28 . C29 . H291 . 120.8 no
C30 . C29 . H291 . 119.6 no
C29 . C30 . C31 . 120.4(5) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 119.4 no
C30 . C31 . C26 . 120.4(5) yes
C30 . C31 . H311 . 120.1 no
C26 . C31 . H311 . 119.4 no
Ru1 . P32 . C33 . 116.45(15) yes
Ru1 . P32 . C39 . 116.16(15) yes
C33 . P32 . C39 . 99.3(2) yes
Ru1 . P32 . C45 . 116.59(15) yes
C33 . P32 . C45 . 103.0(2) yes
C39 . P32 . C45 . 102.9(2) yes
P32 . C33 . C34 . 121.3(4) yes
P32 . C33 . C38 . 120.4(4) yes
C34 . C33 . C38 . 118.2(4) yes
C33 . C34 . C35 . 120.9(5) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.2 no
C34 . C35 . C36 . 120.2(5) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 119.3(5) yes
C35 . C36 . H361 . 120.4 no
C37 . C36 . H361 . 120.3 no
C36 . C37 . C38 . 120.4(5) yes
C36 . C37 . H371 . 119.8 no
C38 . C37 . H371 . 119.8 no
C33 . C38 . C37 . 120.9(5) yes
C33 . C38 . H381 . 119.0 no
C37 . C38 . H381 . 120.1 no
P32 . C39 . C40 . 117.2(4) yes
P32 . C39 . C44 . 124.4(4) yes
C40 . C39 . C44 . 118.1(4) yes
C39 . C40 . C41 . 120.7(5) yes
C39 . C40 . H401 . 119.5 no
C41 . C40 . H401 . 119.8 no
C40 . C41 . C42 . 120.4(5) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 119.6 no
C41 . C42 . C43 . 119.4(5) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 120.6 no
C42 . C43 . C44 . 121.2(5) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 119.1 no
C43 . C44 . C39 . 120.2(5) yes
C43 . C44 . H441 . 119.4 no
C39 . C44 . H441 . 120.4 no
P32 . C45 . C46 . 122.5(4) yes
P32 . C45 . C50 . 118.2(4) yes
C46 . C45 . C50 . 119.3(4) yes
C45 . C46 . C47 . 120.3(5) yes
C45 . C46 . H461 . 120.0 no
C47 . C46 . H461 . 119.7 no
C46 . C47 . C48 . 120.2(6) yes
C46 . C47 . H471 . 119.8 no
C48 . C47 . H471 . 120.0 no
C47 . C48 . C49 . 120.5(5) yes
C47 . C48 . H481 . 120.0 no
C49 . C48 . H481 . 119.5 no
C48 . C49 . C50 . 120.1(6) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 120.1 no
C45 . C50 . C49 . 119.6(6) yes
C45 . C50 . H501 . 120.1 no
C49 . C50 . H501 . 120.3 no
Ru1 . C51 . C52 . 127.8(3) yes
Ru1 . C51 . H511 . 116.0 no
C52 . C51 . H511 . 116.3 no
C51 . C52 . C53 . 126.5(4) yes
C51 . C52 . H521 . 117.2 no
C53 . C52 . H521 . 116.3 no
C52 . C53 . C54 . 108.6(4) yes
C52 . C53 . C55 . 112.3(4) yes
C54 . C53 . C55 . 108.6(5) yes
C52 . C53 . C56 . 108.4(4) yes
C54 . C53 . C56 . 109.6(5) yes
C55 . C53 . C56 . 109.3(5) yes
C53 . C54 . H541 . 109.6 no
C53 . C54 . H542 . 109.0 no
H541 . C54 . H542 . 109.7 no
C53 . C54 . H543 . 109.0 no
H541 . C54 . H543 . 109.7 no
H542 . C54 . H543 . 109.8 no
C53 . C55 . H552 . 109.8 no
C53 . C55 . H553 . 109.8 no
H552 . C55 . H553 . 109.1 no
C53 . C55 . H551 . 109.5 no
H552 . C55 . H551 . 109.6 no
H553 . C55 . H551 . 108.9 no
C53 . C56 . H561 . 110.0 no
C53 . C56 . H563 . 109.6 no
H561 . C56 . H563 . 109.7 no
C53 . C56 . H562 . 108.5 no
H561 . C56 . H562 . 109.2 no
H563 . C56 . H562 . 109.9 no
Ru1 . C57 . O58 . 179.2(4) yes
Cl60 . C59 . Cl61 . 110.0(6) yes
Cl60 . C59 . Cl62 . 110.4(6) yes
Cl61 . C59 . Cl62 . 111.5(6) yes
Cl60 . C59 . H591 . 108.3 no
Cl61 . C59 . H591 . 109.0 no
Cl62 . C59 . H591 . 107.6 no
Cl64 . C63 . Cl65 . 112.1(4) yes
Cl64 . C63 . Cl66 . 108.9(3) yes
Cl65 . C63 . Cl66 . 111.4(3) yes
Cl64 . C63 . H631 . 107.9 no
Cl65 . C63 . H631 . 108.2 no
Cl66 . C63 . H631 . 108.1 no
Cl68 . C67 . Cl69 . 110.8(12) yes
Cl68 . C67 . Cl70 . 103.2(11) yes
Cl69 . C67 . Cl70 . 107.9(12) yes
Cl68 . C67 . H671 . 110.8 no
Cl69 . C67 . H671 . 112.1 no
Cl70 . C67 . H671 . 111.8 no
C100 5_655 C60 . O5 . 105.3(4) yes
O5 . C60 . C70 . 109.7(4) yes
O5 . C60 . H601 . 111.3 no
C70 . C60 . H601 . 111.5 no
O5 . C60 . H602 . 106.9 no
C70 . C60 . H602 . 107.8 no
H601 . C60 . H602 . 109.5 no
C60 . C70 . C110 5_655 124.6(7) yes
C60 . C70 . C80 . 119.3(3) yes
C60 . C70 . C120 . 120.5(3) yes
C80 . C70 . C120 . 120.000 yes
C70 . C80 . C90 . 120.000 yes
C70 . C80 . H801 . 120.0 no
C90 . C80 . H801 . 120.0 no
C80 . C90 . H1201 5_655 110.9 no
C80 . C90 . C100 . 120.000 yes
C80 . C90 . H901 . 120.0 no
C100 . C90 . H901 . 120.0 no
C90 . C100 . C110 . 120.000 yes
C100 . C110 . C120 . 120.000 yes
C100 . C110 . H1101 . 120.0 no
C120 . C110 . H1101 . 120.0 no
C70 . C120 . C110 . 120.000 yes
C110 . C120 . C100 5_655 121.5(5) yes
C70 . C120 . H1201 . 120.0 no
C110 . C120 . H1201 . 120.0 no
O5 . C61 . C71 . 100.6(4) yes
O5 . C61 . H611 . 114.8 no
C71 . C61 . H611 . 115.5 no
O5 . C61 . H612 . 108.3 no
C71 . C61 . H612 . 107.6 no
H611 . C61 . H612 . 109.5 no
C61 . C71 . C91 5_655 123.0(8) yes
C61 . C71 . C111 5_655 105.4(7) yes
C61 . C71 . C81 . 128.6(4) yes
C61 . C71 . C121 . 110.7(4) yes
C81 . C71 . C121 . 120.000 yes
C71 . C81 . C91 . 120.000 yes
C71 . C81 . H811 . 120.0 no
C91 . C81 . H811 . 120.0 no
C81 . C91 . C101 . 120.000 yes
C81 . C91 . H911 . 120.0 no
C101 . C91 . H911 . 120.0 no
C91 . C101 . C111 . 120.000 yes
C101 . C111 . C121 . 120.000 yes
C101 . C111 . H1111 . 120.0 no
C121 . C111 . H1111 . 120.0 no
C71 . C121 . C111 . 120.000 yes
C71 . C121 . H1211 . 120.0 no
C111 . C121 . H1211 . 120.0 no
C81 . H811 . H911 5_655 91.2 no
C91 . H911 . H811 5_655 88.7 no
C111 . H1111 . H1211 5_655 88.7 no
C121 . H1211 . H1111 5_655 91.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C44 . H441 . C50 . 131 0.94 2.48 3.179(9) yes

_chemical_name_common            .