#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002324
loop_
_publ_author_name
'Lin, Yvonne H.'
'Leung, Nina H.'
'Holt, Katherine B.'
'Thompson, Amber L.'
'Wilton-Ely, James D. E. T.'
_publ_section_title
;
 Bimetallic complexes based on carboxylate and xanthate ligands:
 Synthesis and electrochemical investigations
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              7891
_journal_page_last               7901
_journal_paper_doi               10.1039/b901822k
_journal_year                    2009
_chemical_formula_moiety         'C96 H90 O4 P4 Ru2 S4, 4(C H Cl3)'
_chemical_formula_sum            'C100 H94 Cl12 O4 P4 Ru2 S4'
_chemical_formula_weight         2239.58
_chemical_melting_point          ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-06-02
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 119.6973(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.8614(5)
_cell_length_b                   12.3470(2)
_cell_length_c                   26.4338(4)
_cell_measurement_reflns_used    11737
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     10167.1(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            66391
_diffrn_reflns_theta_full        26.116
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         5.109
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             4568.001
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     921
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001925
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.07 0.347 0.909 0.128 0.263
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0742
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0534
_reflns_limit_h_max              40
_reflns_limit_h_min              -46
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                8502
_reflns_number_total             11512
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      110.89
_oxford_refine_ls_r_factor_ref   0.0571
_oxford_refine_ls_scale          0.09665(14)
_oxford_reflns_number_all        11510
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 5734
_cod_data_source_file            b901822k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7002324
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_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_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'
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_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_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
