#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/97/4329765.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_4329765
loop_
_publ_author_name
'Rajat Chauhan'
'Mark S. Mashuta'
'Craig A. Grapperhaus'
_publ_contact_author_email       grapperhaus@louisville.edu
_publ_contact_author_fax         '(502)852-8149 '
_publ_contact_author_phone       '(502)852-5932 '
_publ_section_title
;
 Selective and Reversible Base-Induced Elimination of a Ruthenium
 Dithioether Yields a Vinyl Metallosulfonium Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7913
_journal_page_last               7920
_journal_paper_doi               10.1021/ic300983x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C56 H45 P3 Ru S3), 4(C7 H8), C7'
_chemical_formula_sum            'C73.5 H61 P3 Ru S3'
_chemical_formula_weight         1234.38
_chemical_name_common
;
bis(2-(diphenylphosphanyl)benzenethiolato)
[2-(ethenylsulfanyl)phenyl] diphenylphosphine ruthenium(II)
;
_chemical_name_systematic
; 
bis(2-(diphenylphosphanyl)benzenethiolato) 
[2-(ethenylsulfanyl)phenyl] diphenylphosphine ruthenium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_audit_update_record
;
2011-05-20 # Formatted by publCIF
May_07_2012 text and data added by Mark S. Mashuta
;
_cell_angle_alpha                101.715(3)
_cell_angle_beta                 98.154(4)
_cell_angle_gamma                105.209(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2718(5)
_cell_length_b                   12.0524(3)
_cell_length_c                   23.6075(10)
_cell_measurement_reflns_used    20264
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      3.36
_cell_volume                     2965.0(2)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.35.11 (Agilent Technologies., 2010)'
_computing_data_collection
'CrysAlisPro, Version 1.171.35.11 (Agilent Technologies., 2010)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.35.11 (Agilent Technologies., 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 10.2836
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details
;
  1 omega  -92.00  -66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9183  179.0000  150.0000 26

  2 omega   32.00   58.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2308 -101.0000  -16.0000 26

  3 omega  -49.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2308  -37.0000  -90.0000 96

  4 omega  -16.00   52.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2308   77.0000 -180.0000 68

  5 omega  -47.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2308  -77.0000   60.0000 87

  6 omega  -22.00   30.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9183 -101.0000  -16.0000 52

  7 omega -108.00  -53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9183  179.0000 -120.0000 55

  8 omega -108.00  -53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9183  179.0000   90.0000 55

  9 omega -108.00  -53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9183  179.0000   30.0000 55

 10 omega  -18.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2308   37.0000  -30.0000 114

 11 omega  -23.00   28.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2308 -101.0000  -87.0000 51

 12 omega  -18.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2308   37.0000 -180.0000 114

 13 omega  -18.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2308   37.0000   60.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67874
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.35.11 (Agilent Technologies., 2010)
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         15439
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+2.7003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                12354
_reflns_number_total             15439
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic300983x_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2965.04(21)
_cod_original_formula_sum        'C73.50 H61 P3 Ru S3'
_cod_database_code               4329765
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_theta     27.04
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.802295(14) 0.549778(13) 0.750920(7) 0.01082(4) Uani 1 1 d .
S1 S 1.01670(5) 0.65142(4) 0.75320(2) 0.01485(10) Uani 1 1 d .
S2 S 0.82872(5) 0.35520(4) 0.73242(2) 0.01480(10) Uani 1 1 d .
S3 S 0.58558(5) 0.44869(4) 0.74556(2) 0.01412(10) Uani 1 1 d .
P1 P 0.77360(5) 0.52792(4) 0.64851(2) 0.01262(11) Uani 1 1 d .
P2 P 0.85038(5) 0.54106(4) 0.85039(2) 0.01215(10) Uani 1 1 d .
P3 P 0.74719(5) 0.72115(4) 0.76858(2) 0.01253(10) Uani 1 1 d .
C1 C 1.02829(19) 0.64251(17) 0.67919(10) 0.0155(4) Uani 1 1 d .
C2 C 1.1475(2) 0.69271(19) 0.66753(11) 0.0203(5) Uani 1 1 d .
H2 H 1.2164 0.7281 0.6987 0.024 Uiso 1 1 calc R
C3 C 1.1629(2) 0.68982(19) 0.61052(11) 0.0223(5) Uani 1 1 d .
H3 H 1.2418 0.7245 0.6037 0.027 Uiso 1 1 calc R
C4 C 1.0613(2) 0.63537(19) 0.56287(10) 0.0207(5) Uani 1 1 d .
H4 H 1.0723 0.6324 0.5244 0.025 Uiso 1 1 calc R
C5 C 0.9442(2) 0.58599(18) 0.57359(10) 0.0176(4) Uani 1 1 d .
H5 H 0.8765 0.5486 0.5419 0.021 Uiso 1 1 calc R
C6 C 0.92543(19) 0.59120(17) 0.63149(9) 0.0148(4) Uani 1 1 d .
C7 C 0.7274(2) 0.37224(17) 0.60505(9) 0.0155(4) Uani 1 1 d .
C8 C 0.8138(2) 0.32177(18) 0.58216(10) 0.0183(4) Uani 1 1 d .
H8 H 0.8965 0.3683 0.5873 0.022 Uiso 1 1 calc R
C9 C 0.7782(2) 0.20288(19) 0.55181(10) 0.0232(5) Uani 1 1 d .
H9 H 0.8367 0.1708 0.5363 0.028 Uiso 1 1 calc R
C10 C 0.6562(2) 0.1320(2) 0.54459(11) 0.0240(5) Uani 1 1 d .
H10 H 0.6321 0.0526 0.5239 0.029 Uiso 1 1 calc R
C11 C 0.5699(2) 0.18010(19) 0.56845(10) 0.0226(5) Uani 1 1 d .
H11 H 0.4881 0.1323 0.5644 0.027 Uiso 1 1 calc R
C12 C 0.6048(2) 0.29911(18) 0.59833(10) 0.0181(4) Uani 1 1 d .
H12 H 0.5460 0.3306 0.6140 0.022 Uiso 1 1 calc R
C13 C 0.65817(19) 0.58221(17) 0.60786(9) 0.0149(4) Uani 1 1 d .
C14 C 0.6853(2) 0.65000(18) 0.56748(10) 0.0180(4) Uani 1 1 d .
H14 H 0.7669 0.6738 0.5614 0.022 Uiso 1 1 calc R
C15 C 0.5916(2) 0.68253(19) 0.53612(10) 0.0215(5) Uani 1 1 d .
H15 H 0.6109 0.7269 0.5089 0.026 Uiso 1 1 calc R
C16 C 0.4698(2) 0.64942(19) 0.54501(10) 0.0216(5) Uani 1 1 d .
H16 H 0.4071 0.6702 0.5234 0.026 Uiso 1 1 calc R
C17 C 0.4423(2) 0.58522(19) 0.58620(10) 0.0198(5) Uani 1 1 d .
H17 H 0.3611 0.5644 0.5931 0.024 Uiso 1 1 calc R
C18 C 0.5352(2) 0.55157(18) 0.61747(10) 0.0172(4) Uani 1 1 d .
H18 H 0.5156 0.5082 0.6451 0.021 Uiso 1 1 calc R
C19 C 0.81055(19) 0.30410(17) 0.79777(9) 0.0147(4) Uani 1 1 d .
C20 C 0.7939(2) 0.18412(18) 0.79499(10) 0.0193(4) Uani 1 1 d .
H20 H 0.7928 0.1321 0.7598 0.023 Uiso 1 1 calc R
C21 C 0.7791(2) 0.14338(19) 0.84457(11) 0.0223(5) Uani 1 1 d .
H21 H 0.7693 0.0637 0.8431 0.027 Uiso 1 1 calc R
C22 C 0.7788(2) 0.22096(19) 0.89705(11) 0.0217(5) Uani 1 1 d .
H22 H 0.7670 0.1927 0.9303 0.026 Uiso 1 1 calc R
C23 C 0.7960(2) 0.34015(18) 0.89967(10) 0.0177(4) Uani 1 1 d .
H23 H 0.7962 0.3918 0.9348 0.021 Uiso 1 1 calc R
C24 C 0.81307(18) 0.38337(17) 0.84982(9) 0.0142(4) Uani 1 1 d .
C25 C 1.01733(19) 0.59620(18) 0.88687(9) 0.0158(4) Uani 1 1 d .
C26 C 1.0782(2) 0.71734(19) 0.89743(10) 0.0209(5) Uani 1 1 d .
H26 H 1.0341 0.7670 0.8858 0.025 Uiso 1 1 calc R
C27 C 1.2039(2) 0.7645(2) 0.92518(11) 0.0263(5) Uani 1 1 d .
H27 H 1.2431 0.8457 0.9327 0.032 Uiso 1 1 calc R
C28 C 1.2711(2) 0.6911(2) 0.94170(11) 0.0294(6) Uani 1 1 d .
H28 H 1.3557 0.7226 0.9598 0.035 Uiso 1 1 calc R
C29 C 1.2120(2) 0.5714(2) 0.93110(12) 0.0304(6) Uani 1 1 d .
H29 H 1.2569 0.5220 0.9424 0.036 Uiso 1 1 calc R
C30 C 1.0859(2) 0.5235(2) 0.90378(11) 0.0219(5) Uani 1 1 d .
H30 H 1.0471 0.4423 0.8967 0.026 Uiso 1 1 calc R
C31 C 0.7760(2) 0.59209(17) 0.91110(10) 0.0157(4) Uani 1 1 d .
C32 C 0.6444(2) 0.55628(19) 0.90063(10) 0.0190(4) Uani 1 1 d .
H32 H 0.5982 0.5125 0.8632 0.023 Uiso 1 1 calc R
C33 C 0.5828(2) 0.5854(2) 0.94533(11) 0.0260(5) Uani 1 1 d .
H33 H 0.4954 0.5617 0.9378 0.031 Uiso 1 1 calc R
C34 C 0.6505(3) 0.6498(2) 1.00127(12) 0.0301(6) Uani 1 1 d .
H34 H 0.6088 0.6689 1.0314 0.036 Uiso 1 1 calc R
C35 C 0.7801(2) 0.6854(2) 1.01207(11) 0.0274(5) Uani 1 1 d .
H35 H 0.8257 0.7292 1.0496 0.033 Uiso 1 1 calc R
C36 C 0.8432(2) 0.65629(18) 0.96737(10) 0.0200(5) Uani 1 1 d .
H36 H 0.9305 0.6799 0.9752 0.024 Uiso 1 1 calc R
C37 C 0.51766(19) 0.56277(18) 0.76503(9) 0.0159(4) Uani 1 1 d .
C38 C 0.3909(2) 0.5310(2) 0.77020(10) 0.0203(5) Uani 1 1 d .
H38 H 0.3446 0.4512 0.7609 0.024 Uiso 1 1 calc R
C39 C 0.3345(2) 0.6166(2) 0.78882(11) 0.0256(5) Uani 1 1 d .
H39 H 0.2512 0.5941 0.7928 0.031 Uiso 1 1 calc R
C40 C 0.4015(2) 0.7362(2) 0.80165(11) 0.0248(5) Uani 1 1 d .
H40 H 0.3635 0.7939 0.8143 0.030 Uiso 1 1 calc R
C41 C 0.5244(2) 0.7690(2) 0.79551(10) 0.0199(5) Uani 1 1 d .
H41 H 0.5688 0.8492 0.8038 0.024 Uiso 1 1 calc R
C42 C 0.58429(19) 0.68319(18) 0.77685(9) 0.0159(4) Uani 1 1 d .
C43 C 0.7564(2) 0.81307(17) 0.71448(9) 0.0158(4) Uani 1 1 d .
C44 C 0.6564(2) 0.85015(18) 0.69176(10) 0.0195(4) Uani 1 1 d .
H44 H 0.5793 0.8255 0.7025 0.023 Uiso 1 1 calc R
C45 C 0.6713(2) 0.9234(2) 0.65336(10) 0.0250(5) Uani 1 1 d .
H45 H 0.6041 0.9477 0.6385 0.030 Uiso 1 1 calc R
C46 C 0.7851(2) 0.9607(2) 0.63686(11) 0.0279(5) Uani 1 1 d .
H46 H 0.7949 1.0111 0.6117 0.033 Uiso 1 1 calc R
C47 C 0.8845(2) 0.92259(19) 0.65808(11) 0.0247(5) Uani 1 1 d .
H47 H 0.9610 0.9468 0.6468 0.030 Uiso 1 1 calc R
C48 C 0.8701(2) 0.84854(18) 0.69610(10) 0.0187(4) Uani 1 1 d .
H48 H 0.9367 0.8221 0.7096 0.022 Uiso 1 1 calc R
C49 C 0.8324(2) 0.83990(17) 0.83584(9) 0.0164(4) Uani 1 1 d .
C50 C 0.7832(2) 0.85737(18) 0.88650(10) 0.0185(4) Uani 1 1 d .
H50 H 0.7062 0.8065 0.8877 0.022 Uiso 1 1 calc R
C51 C 0.8486(2) 0.95081(19) 0.93555(10) 0.0228(5) Uani 1 1 d .
H51 H 0.8144 0.9625 0.9691 0.027 Uiso 1 1 calc R
C52 C 0.9641(2) 1.02623(19) 0.93472(10) 0.0233(5) Uani 1 1 d .
H52 H 1.0063 1.0895 0.9672 0.028 Uiso 1 1 calc R
C53 C 1.0160(2) 1.00735(19) 0.88571(10) 0.0227(5) Uani 1 1 d .
H53 H 1.0947 1.0566 0.8854 0.027 Uiso 1 1 calc R
C54 C 0.9511(2) 0.91458(18) 0.83649(10) 0.0201(5) Uani 1 1 d .
H54 H 0.9871 0.9021 0.8036 0.024 Uiso 1 1 calc R
C55 C 0.9892(2) 0.3602(2) 0.73477(12) 0.0239(5) Uani 1 1 d .
H55 H 1.056(3) 0.428(3) 0.7683(15) 0.053(9) Uiso 1 1 d .
C56 C 1.0192(3) 0.2824(3) 0.69639(14) 0.0359(6) Uani 1 1 d .
H56A H 0.950(3) 0.214(3) 0.6654(14) 0.043(8) Uiso 1 1 d .
H56B H 1.112(3) 0.283(3) 0.6976(14) 0.054(9) Uiso 1 1 d .
C60 C 0.2301(2) 0.1115(2) 0.58951(12) 0.0315(6) Uani 1 1 d .
C61 C 0.1512(2) 0.1020(2) 0.53695(12) 0.0342(6) Uani 1 1 d .
H61 H 0.1182 0.0287 0.5096 0.041 Uiso 1 1 calc R
C62 C 0.1206(2) 0.1997(2) 0.52446(12) 0.0338(6) Uani 1 1 d .
H62 H 0.0667 0.1916 0.4892 0.041 Uiso 1 1 calc R
C63 C 0.1705(2) 0.3094(2) 0.56465(12) 0.0336(6) Uani 1 1 d .
H63 H 0.1496 0.3753 0.5568 0.040 Uiso 1 1 calc R
C64 C 0.2519(2) 0.3202(2) 0.61652(12) 0.0338(6) Uani 1 1 d .
H64 H 0.2872 0.3942 0.6432 0.041 Uiso 1 1 calc R
C65 C 0.2814(2) 0.2222(2) 0.62927(12) 0.0334(6) Uani 1 1 d .
H65 H 0.3357 0.2306 0.6645 0.040 Uiso 1 1 calc R
C66 C 0.2585(3) 0.0032(3) 0.60370(14) 0.0457(7) Uani 1 1 d .
H66A H 0.1964 -0.0341 0.6234 0.068 Uiso 1 1 calc R
H66B H 0.3401 0.0268 0.6290 0.068 Uiso 1 1 calc R
H66C H 0.2570 -0.0517 0.5677 0.068 Uiso 1 1 calc R
C70 C 0.3620(3) 0.1033(2) 0.77622(13) 0.0373(6) Uani 1 1 d .
C71 C 0.2312(3) 0.0587(2) 0.76204(12) 0.0345(6) Uani 1 1 d .
H71 H 0.1930 -0.0183 0.7388 0.041 Uiso 1 1 calc R
C72 C 0.1576(3) 0.1272(2) 0.78205(12) 0.0344(6) Uani 1 1 d .
H72 H 0.0705 0.0970 0.7713 0.041 Uiso 1 1 calc R
C73 C 0.2133(3) 0.2409(2) 0.81807(12) 0.0378(6) Uani 1 1 d .
H73 H 0.1643 0.2871 0.8321 0.045 Uiso 1 1 calc R
C74 C 0.3434(3) 0.2849(2) 0.83284(13) 0.0421(7) Uani 1 1 d .
H74 H 0.3818 0.3609 0.8572 0.051 Uiso 1 1 calc R
C75 C 0.4161(3) 0.2173(3) 0.81178(14) 0.0409(7) Uani 1 1 d .
H75 H 0.5032 0.2486 0.8216 0.049 Uiso 1 1 calc R
C76 C 0.4427(3) 0.0302(3) 0.75314(18) 0.0616(10) Uani 1 1 d .
H76A H 0.4863 0.0658 0.7261 0.092 Uiso 1 1 calc R
H76B H 0.3907 -0.0488 0.7330 0.092 Uiso 1 1 calc R
H76C H 0.5026 0.0271 0.7856 0.092 Uiso 1 1 calc R
C80 C 0.4833(5) 0.0349(5) -0.0306(3) 0.0385(6) Uani 0.50 1 d PD
C81 C 0.5546(8) -0.0426(6) -0.0387(4) 0.0385(6) Uani 0.50 1 d PD
C82 C 0.5933(5) -0.0916(5) 0.0069(3) 0.0385(6) Uani 0.50 1 d PD
C83 C 0.5626(6) -0.0643(5) 0.0618(3) 0.0385(6) Uani 0.50 1 d PD
C84 C 0.4869(5) 0.0135(5) 0.0700(3) 0.0385(6) Uani 0.50 1 d PD
C85 C 0.4510(8) 0.0631(6) 0.0254(3) 0.0385(6) Uani 0.50 1 d PD
C86 C 0.4435(6) 0.0871(6) -0.0811(3) 0.0385(6) Uani 0.50 1 d PD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P3 Ru1 P1 94.030(19) . .
P3 Ru1 P2 97.303(19) . .
P1 Ru1 P2 168.455(18) . .
P3 Ru1 S1 93.382(19) . .
P1 Ru1 S1 85.172(19) . .
P2 Ru1 S1 91.948(19) . .
P3 Ru1 S3 86.207(19) . .
P1 Ru1 S3 93.10(2) . .
P2 Ru1 S3 89.852(19) . .
S1 Ru1 S3 178.19(2) . .
P3 Ru1 S2 171.59(2) . .
P1 Ru1 S2 86.877(18) . .
P2 Ru1 S2 82.234(18) . .
S1 Ru1 S2 95.030(18) . .
S3 Ru1 S2 85.391(18) . .
C1 S1 Ru1 105.90(7) . .
C55 S2 C19 97.76(10) . .
C55 S2 Ru1 112.23(8) . .
C19 S2 Ru1 106.66(7) . .
C37 S3 Ru1 104.68(7) . .
C6 P1 C13 107.65(10) . .
C6 P1 C7 102.74(9) . .
C13 P1 C7 100.29(9) . .
C6 P1 Ru1 108.06(7) . .
C13 P1 Ru1 122.42(7) . .
C7 P1 Ru1 113.84(7) . .
C24 P2 C25 101.40(9) . .
C24 P2 C31 99.34(9) . .
C25 P2 C31 101.47(10) . .
C24 P2 Ru1 106.72(7) . .
C25 P2 Ru1 116.50(7) . .
C31 P2 Ru1 127.39(7) . .
C42 P3 C49 104.20(10) . .
C42 P3 C43 105.48(10) . .
C49 P3 C43 98.35(9) . .
C42 P3 Ru1 107.91(7) . .
C49 P3 Ru1 118.73(7) . .
C43 P3 Ru1 120.40(7) . .
C6 C1 C2 118.6(2) . .
C6 C1 S1 123.59(16) . .
C2 C1 S1 117.81(17) . .
C3 C2 C1 120.8(2) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 120.7(2) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 119.2(2) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 121.1(2) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C1 C6 C5 119.57(19) . .
C1 C6 P1 117.14(16) . .
C5 C6 P1 123.22(17) . .
C8 C7 C12 118.23(19) . .
C8 C7 P1 121.84(16) . .
C12 C7 P1 119.75(16) . .
C9 C8 C7 120.9(2) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C8 120.3(2) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 119.4(2) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C11 C12 120.4(2) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 120.6(2) . .
C11 C12 H12 119.7 . .
C7 C12 H12 119.7 . .
C14 C13 C18 118.18(19) . .
C14 C13 P1 123.91(16) . .
C18 C13 P1 117.90(16) . .
C15 C14 C13 120.7(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 120.6(2) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C17 C16 C15 119.4(2) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.4(2) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 120.7(2) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C24 C19 C20 121.2(2) . .
C24 C19 S2 119.97(15) . .
C20 C19 S2 118.79(16) . .
C21 C20 C19 119.5(2) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 120.2(2) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 120.0(2) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.5(2) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C19 C24 C23 118.52(18) . .
C19 C24 P2 117.53(16) . .
C23 C24 P2 123.79(16) . .
C30 C25 C26 118.6(2) . .
C30 C25 P2 123.53(16) . .
C26 C25 P2 117.84(16) . .
C27 C26 C25 120.6(2) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C28 C27 C26 120.3(2) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C29 C28 C27 119.5(2) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 120.7(2) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C25 120.4(2) . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
C36 C31 C32 118.8(2) . .
C36 C31 P2 123.41(16) . .
C32 C31 P2 117.64(16) . .
C33 C32 C31 120.6(2) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 120.2(2) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 119.7(2) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 120.6(2) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 C36 C35 120.2(2) . .
C31 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C42 C37 C38 118.71(19) . .
C42 C37 S3 123.03(16) . .
C38 C37 S3 118.25(16) . .
C39 C38 C37 121.0(2) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C38 C39 C40 120.3(2) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C41 C40 C39 119.6(2) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 121.2(2) . .
C40 C41 H41 119.4 . .
C42 C41 H41 119.4 . .
C37 C42 C41 119.24(19) . .
C37 C42 P3 117.60(15) . .
C41 C42 P3 123.15(17) . .
C44 C43 C48 118.4(2) . .
C44 C43 P3 123.34(17) . .
C48 C43 P3 118.21(16) . .
C45 C44 C43 120.4(2) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C46 C45 C44 120.6(2) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C47 119.6(2) . .
C45 C46 H46 120.2 . .
C47 C46 H46 120.2 . .
C48 C47 C46 120.1(2) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 120.7(2) . .
C47 C48 H48 119.6 . .
C43 C48 H48 119.6 . .
C50 C49 C54 118.3(2) . .
C50 C49 P3 122.25(17) . .
C54 C49 P3 119.44(17) . .
C49 C50 C51 120.4(2) . .
C49 C50 H50 119.8 . .
C51 C50 H50 119.8 . .
C52 C51 C50 120.5(2) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C53 C52 C51 119.8(2) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C52 C53 C54 120.0(2) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C53 C54 C49 120.9(2) . .
C53 C54 H54 119.5 . .
C49 C54 H54 119.5 . .
C56 C55 S2 120.7(2) . .
C56 C55 H55 123.1(17) . .
S2 C55 H55 116.2(17) . .
C55 C56 H56A 120.5(16) . .
C55 C56 H56B 121.6(18) . .
H56A C56 H56B 118(2) . .
C61 C60 C65 118.7(2) . .
C61 C60 C66 120.7(3) . .
C65 C60 C66 120.6(3) . .
C62 C61 C60 121.2(3) . .
C62 C61 H61 119.4 . .
C60 C61 H61 119.4 . .
C63 C62 C61 119.8(3) . .
C63 C62 H62 120.1 . .
C61 C62 H62 120.1 . .
C64 C63 C62 119.3(3) . .
C64 C63 H63 120.3 . .
C62 C63 H63 120.3 . .
C63 C64 C65 120.9(3) . .
C63 C64 H64 119.6 . .
C65 C64 H64 119.6 . .
C64 C65 C60 120.1(3) . .
C64 C65 H65 120.0 . .
C60 C65 H65 120.0 . .
C60 C66 H66A 109.5 . .
C60 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C60 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C75 C70 C71 118.2(3) . .
C75 C70 C76 120.5(3) . .
C71 C70 C76 121.2(3) . .
C72 C71 C70 121.0(3) . .
C72 C71 H71 119.5 . .
C70 C71 H71 119.5 . .
C71 C72 C73 120.1(3) . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C72 C73 C74 119.0(3) . .
C72 C73 H73 120.5 . .
C74 C73 H73 120.5 . .
C75 C74 C73 120.6(3) . .
C75 C74 H74 119.7 . .
C73 C74 H74 119.7 . .
C74 C75 C70 121.0(3) . .
C74 C75 H75 119.5 . .
C70 C75 H75 119.5 . .
C70 C76 H76A 109.5 . .
C70 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C70 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C83 C80 C81 127.9(7) 2_655 .
C83 C80 C85 113.4(7) 2_655 .
C81 C80 C85 117.8(6) . .
C81 C80 C86 119.6(6) . .
C85 C80 C86 122.6(6) . .
C86 C80 C85 133.8(5) . 2_655
C83 C80 C81 121.7(7) 2_655 2_655
C86 C80 C81 132.1(5) . 2_655
C80 C81 C82 121.1(6) . .
C84 C81 C80 124.0(8) 2_655 2_655
C85 C82 C83 115.7(7) 2_655 .
C83 C82 C81 121.5(6) . .
C85 C82 C86 125.7(7) 2_655 2_655
C81 C82 C86 132.6(5) . 2_655
C86 C83 C84 102.1(12) 2_655 .
C82 C83 C84 117.7(6) . .
C81 C84 C83 125.9(8) 2_655 .
C85 C84 C83 120.5(6) . .
C81 C85 C80 131(2) 2_655 .
C84 C85 C80 121.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P3 2.2853(5) .
Ru1 P1 2.3440(6) .
Ru1 P2 2.3640(6) .
Ru1 S1 2.3932(5) .
Ru1 S3 2.3992(5) .
Ru1 S2 2.4014(5) .
S1 C1 1.754(2) .
S2 C55 1.787(2) .
S2 C19 1.792(2) .
S3 C37 1.756(2) .
P1 C6 1.818(2) .
P1 C13 1.841(2) .
P1 C7 1.843(2) .
P2 C24 1.832(2) .
P2 C25 1.837(2) .
P2 C31 1.841(2) .
P3 C42 1.821(2) .
P3 C49 1.848(2) .
P3 C43 1.850(2) .
C1 C6 1.402(3) .
C1 C2 1.412(3) .
C2 C3 1.376(3) .
C2 H2 0.9300 .
C3 C4 1.396(3) .
C3 H3 0.9300 .
C4 C5 1.380(3) .
C4 H4 0.9300 .
C5 C6 1.404(3) .
C5 H5 0.9300 .
C7 C8 1.392(3) .
C7 C12 1.398(3) .
C8 C9 1.388(3) .
C8 H8 0.9300 .
C9 C10 1.381(3) .
C9 H9 0.9300 .
C10 C11 1.385(3) .
C10 H10 0.9300 .
C11 C12 1.387(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.392(3) .
C13 C18 1.401(3) .
C14 C15 1.389(3) .
C14 H14 0.9300 .
C15 C16 1.384(3) .
C15 H15 0.9300 .
C16 C17 1.380(3) .
C16 H16 0.9300 .
C17 C18 1.390(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.387(3) .
C19 C20 1.395(3) .
C20 C21 1.373(3) .
C20 H20 0.9300 .
C21 C22 1.394(3) .
C21 H21 0.9300 .
C22 C23 1.385(3) .
C22 H22 0.9300 .
C23 C24 1.398(3) .
C23 H23 0.9300 .
C25 C30 1.391(3) .
C25 C26 1.394(3) .
C26 C27 1.386(3) .
C26 H26 0.9300 .
C27 C28 1.384(3) .
C27 H27 0.9300 .
C28 C29 1.375(4) .
C28 H28 0.9300 .
C29 C30 1.388(3) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.388(3) .
C31 C32 1.402(3) .
C32 C33 1.380(3) .
C32 H32 0.9300 .
C33 C34 1.384(4) .
C33 H33 0.9300 .
C34 C35 1.380(4) .
C34 H34 0.9300 .
C35 C36 1.391(3) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C42 1.397(3) .
C37 C38 1.409(3) .
C38 C39 1.378(3) .
C38 H38 0.9300 .
C39 C40 1.388(3) .
C39 H39 0.9300 .
C40 C41 1.374(3) .
C40 H40 0.9300 .
C41 C42 1.409(3) .
C41 H41 0.9300 .
C43 C44 1.396(3) .
C43 C48 1.399(3) .
C44 C45 1.385(3) .
C44 H44 0.9300 .
C45 C46 1.382(4) .
C45 H45 0.9300 .
C46 C47 1.387(3) .
C46 H46 0.9300 .
C47 C48 1.385(3) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.389(3) .
C49 C54 1.399(3) .
C50 C51 1.395(3) .
C50 H50 0.9300 .
C51 C52 1.383(3) .
C51 H51 0.9300 .
C52 C53 1.375(3) .
C52 H52 0.9300 .
C53 C54 1.392(3) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C56 1.313(4) .
C55 H55 1.05(3) .
C56 H56A 1.04(3) .
C56 H56B 1.04(3) .
C60 C61 1.385(4) .
C60 C65 1.389(4) .
C60 C66 1.511(4) .
C61 C62 1.385(4) .
C61 H61 0.9300 .
C62 C63 1.383(4) .
C62 H62 0.9300 .
C63 C64 1.383(4) .
C63 H63 0.9300 .
C64 C65 1.385(4) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C70 C75 1.382(4) .
C70 C71 1.395(4) .
C70 C76 1.506(4) .
C71 C72 1.380(4) .
C71 H71 0.9300 .
C72 C73 1.385(4) .
C72 H72 0.9300 .
C73 C74 1.388(4) .
C73 H73 0.9300 .
C74 C75 1.373(4) .
C74 H74 0.9300 .
C75 H75 0.9300 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C80 C82 1.349(8) 2_655
C80 C81 1.386(9) .
C80 C85 1.421(9) .
C80 C86 1.523(8) .
C81 C82 1.399(9) .
C82 C80 1.349(8) 2_655
C82 C83 1.387(8) .
C83 C84 1.427(8) .
C84 C85 1.374(9) .
C85 C80 1.566(10) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P3 Ru1 S1 C1 -97.08(7) . .
P1 Ru1 S1 C1 -3.32(7) . .
P2 Ru1 S1 C1 165.48(7) . .
S2 Ru1 S1 C1 83.11(7) . .
P1 Ru1 S2 C55 90.54(9) . .
P2 Ru1 S2 C55 -85.62(9) . .
S1 Ru1 S2 C55 5.67(9) . .
S3 Ru1 S2 C55 -176.10(9) . .
P1 Ru1 S2 C19 -163.53(7) . .
P2 Ru1 S2 C19 20.32(7) . .
S1 Ru1 S2 C19 111.60(7) . .
S3 Ru1 S2 C19 -70.16(7) . .
P3 Ru1 S3 C37 -5.54(7) . .
P1 Ru1 S3 C37 -99.37(7) . .
P2 Ru1 S3 C37 91.79(7) . .
S2 Ru1 S3 C37 174.01(7) . .
P3 Ru1 P1 C6 95.83(7) . .
P2 Ru1 P1 C6 -73.17(12) . .
S1 Ru1 P1 C6 2.77(7) . .
S3 Ru1 P1 C6 -177.76(7) . .
S2 Ru1 P1 C6 -92.55(7) . .
P3 Ru1 P1 C13 -29.96(8) . .
P2 Ru1 P1 C13 161.04(11) . .
S1 Ru1 P1 C13 -123.02(8) . .
S3 Ru1 P1 C13 56.45(8) . .
S2 Ru1 P1 C13 141.65(8) . .
P3 Ru1 P1 C7 -150.75(8) . .
P2 Ru1 P1 C7 40.26(13) . .
S1 Ru1 P1 C7 116.19(8) . .
S3 Ru1 P1 C7 -64.34(8) . .
S2 Ru1 P1 C7 20.87(8) . .
P3 Ru1 P2 C24 148.96(7) . .
P1 Ru1 P2 C24 -42.11(12) . .
S1 Ru1 P2 C24 -117.38(7) . .
S3 Ru1 P2 C24 62.80(7) . .
S2 Ru1 P2 C24 -22.57(7) . .
P3 Ru1 P2 C25 -98.69(8) . .
P1 Ru1 P2 C25 70.24(12) . .
S1 Ru1 P2 C25 -5.03(8) . .
S3 Ru1 P2 C25 175.15(8) . .
S2 Ru1 P2 C25 89.78(8) . .
P3 Ru1 P2 C31 32.68(9) . .
P1 Ru1 P2 C31 -158.39(11) . .
S1 Ru1 P2 C31 126.34(9) . .
S3 Ru1 P2 C31 -53.48(9) . .
S2 Ru1 P2 C31 -138.85(9) . .
P1 Ru1 P3 C42 99.47(7) . .
P2 Ru1 P3 C42 -82.74(7) . .
S1 Ru1 P3 C42 -175.14(7) . .
S3 Ru1 P3 C42 6.62(7) . .
P1 Ru1 P3 C49 -142.42(8) . .
P2 Ru1 P3 C49 35.37(8) . .
S1 Ru1 P3 C49 -57.03(8) . .
S3 Ru1 P3 C49 124.74(8) . .
P1 Ru1 P3 C43 -21.52(8) . .
P2 Ru1 P3 C43 156.27(8) . .
S1 Ru1 P3 C43 63.87(8) . .
S3 Ru1 P3 C43 -114.36(8) . .
Ru1 S1 C1 C6 3.74(18) . .
Ru1 S1 C1 C2 -177.96(14) . .
C6 C1 C2 C3 -1.0(3) . .
S1 C1 C2 C3 -179.35(16) . .
C1 C2 C3 C4 -1.1(3) . .
C2 C3 C4 C5 1.1(3) . .
C3 C4 C5 C6 0.9(3) . .
C2 C1 C6 C5 2.9(3) . .
S1 C1 C6 C5 -178.76(15) . .
C2 C1 C6 P1 -179.86(15) . .
S1 C1 C6 P1 -1.6(2) . .
C4 C5 C6 C1 -3.0(3) . .
C4 C5 C6 P1 179.99(15) . .
C13 P1 C6 C1 132.51(15) . .
C7 P1 C6 C1 -122.18(16) . .
Ru1 P1 C6 C1 -1.55(17) . .
C13 P1 C6 C5 -50.40(19) . .
C7 P1 C6 C5 54.91(19) . .
Ru1 P1 C6 C5 175.53(15) . .
C6 P1 C7 C8 16.3(2) . .
C13 P1 C7 C8 127.17(18) . .
Ru1 P1 C7 C8 -100.31(18) . .
C6 P1 C7 C12 -168.75(17) . .
C13 P1 C7 C12 -57.83(19) . .
Ru1 P1 C7 C12 74.69(18) . .
C12 C7 C8 C9 2.0(3) . .
P1 C7 C8 C9 177.09(17) . .
C7 C8 C9 C10 -1.0(4) . .
C8 C9 C10 C11 -0.7(4) . .
C9 C10 C11 C12 1.3(4) . .
C10 C11 C12 C7 -0.2(3) . .
C8 C7 C12 C11 -1.4(3) . .
P1 C7 C12 C11 -176.59(17) . .
C6 P1 C13 C14 5.6(2) . .
C7 P1 C13 C14 -101.44(18) . .
Ru1 P1 C13 C14 131.56(16) . .
C6 P1 C13 C18 -175.57(16) . .
C7 P1 C13 C18 77.40(17) . .
Ru1 P1 C13 C18 -49.60(18) . .
C18 C13 C14 C15 -2.3(3) . .
P1 C13 C14 C15 176.56(16) . .
C13 C14 C15 C16 0.9(3) . .
C14 C15 C16 C17 1.1(3) . .
C15 C16 C17 C18 -1.5(3) . .
C16 C17 C18 C13 0.1(3) . .
C14 C13 C18 C17 1.8(3) . .
P1 C13 C18 C17 -177.09(16) . .
C55 S2 C19 C24 102.24(18) . .
Ru1 S2 C19 C24 -13.81(18) . .
C55 S2 C19 C20 -77.84(19) . .
Ru1 S2 C19 C20 166.10(15) . .
C24 C19 C20 C21 0.3(3) . .
S2 C19 C20 C21 -179.63(17) . .
C19 C20 C21 C22 1.0(3) . .
C20 C21 C22 C23 -1.3(4) . .
C21 C22 C23 C24 0.4(3) . .
C20 C19 C24 C23 -1.2(3) . .
S2 C19 C24 C23 178.68(15) . .
C20 C19 C24 P2 174.33(16) . .
S2 C19 C24 P2 -5.8(2) . .
C22 C23 C24 C19 0.9(3) . .
C22 C23 C24 P2 -174.37(17) . .
C25 P2 C24 C19 -99.69(17) . .
C31 P2 C24 C19 156.50(16) . .
Ru1 P2 C24 C19 22.71(17) . .
C25 P2 C24 C23 75.62(19) . .
C31 P2 C24 C23 -28.2(2) . .
Ru1 P2 C24 C23 -161.98(16) . .
C24 P2 C25 C30 3.3(2) . .
C31 P2 C25 C30 105.4(2) . .
Ru1 P2 C25 C30 -112.08(18) . .
C24 P2 C25 C26 -177.42(17) . .
C31 P2 C25 C26 -75.31(19) . .
Ru1 P2 C25 C26 67.21(18) . .
C30 C25 C26 C27 -1.1(3) . .
P2 C25 C26 C27 179.53(18) . .
C25 C26 C27 C28 1.3(4) . .
C26 C27 C28 C29 -0.9(4) . .
C27 C28 C29 C30 0.3(4) . .
C28 C29 C30 C25 -0.2(4) . .
C26 C25 C30 C29 0.6(3) . .
P2 C25 C30 C29 179.90(19) . .
C24 P2 C31 C36 104.42(18) . .
C25 P2 C31 C36 0.7(2) . .
Ru1 P2 C31 C36 -136.08(16) . .
C24 P2 C31 C32 -70.77(17) . .
C25 P2 C31 C32 -174.52(16) . .
Ru1 P2 C31 C32 48.74(19) . .
C36 C31 C32 C33 0.7(3) . .
P2 C31 C32 C33 176.08(17) . .
C31 C32 C33 C34 -0.5(3) . .
C32 C33 C34 C35 0.4(4) . .
C33 C34 C35 C36 -0.6(4) . .
C32 C31 C36 C35 -0.8(3) . .
P2 C31 C36 C35 -175.92(17) . .
C34 C35 C36 C31 0.7(3) . .
Ru1 S3 C37 C42 3.13(19) . .
Ru1 S3 C37 C38 -175.40(15) . .
C42 C37 C38 C39 -2.6(3) . .
S3 C37 C38 C39 176.04(18) . .
C37 C38 C39 C40 1.4(4) . .
C38 C39 C40 C41 0.2(4) . .
C39 C40 C41 C42 -0.5(3) . .
C38 C37 C42 C41 2.2(3) . .
S3 C37 C42 C41 -176.33(16) . .
C38 C37 C42 P3 -179.01(16) . .
S3 C37 C42 P3 2.5(3) . .
C40 C41 C42 C37 -0.7(3) . .
C40 C41 C42 P3 -179.41(18) . .
C49 P3 C42 C37 -134.11(17) . .
C43 P3 C42 C37 122.86(17) . .
Ru1 P3 C42 C37 -7.03(18) . .
C49 P3 C42 C41 44.6(2) . .
C43 P3 C42 C41 -58.4(2) . .
Ru1 P3 C42 C41 171.71(17) . .
C42 P3 C43 C44 5.4(2) . .
C49 P3 C43 C44 -101.90(18) . .
Ru1 P3 C43 C44 127.61(16) . .
C42 P3 C43 C48 -175.50(16) . .
C49 P3 C43 C48 77.17(17) . .
Ru1 P3 C43 C48 -53.33(18) . .
C48 C43 C44 C45 -2.0(3) . .
P3 C43 C44 C45 177.09(17) . .
C43 C44 C45 C46 0.1(3) . .
C44 C45 C46 C47 1.2(4) . .
C45 C46 C47 C48 -0.7(4) . .
C46 C47 C48 C43 -1.2(3) . .
C44 C43 C48 C47 2.5(3) . .
P3 C43 C48 C47 -176.58(17) . .
C42 P3 C49 C50 19.82(19) . .
C43 P3 C49 C50 128.21(18) . .
Ru1 P3 C49 C50 -100.21(17) . .
C42 P3 C49 C54 -160.80(16) . .
C43 P3 C49 C54 -52.42(18) . .
Ru1 P3 C49 C54 79.16(17) . .
C54 C49 C50 C51 3.0(3) . .
P3 C49 C50 C51 -177.64(16) . .
C49 C50 C51 C52 -0.9(3) . .
C50 C51 C52 C53 -1.5(3) . .
C51 C52 C53 C54 1.7(3) . .
C52 C53 C54 C49 0.4(3) . .
C50 C49 C54 C53 -2.7(3) . .
P3 C49 C54 C53 177.87(17) . .
C19 S2 C55 C56 108.7(2) . .
Ru1 S2 C55 C56 -139.7(2) . .
C65 C60 C61 C62 -1.8(4) . .
C66 C60 C61 C62 177.5(2) . .
C60 C61 C62 C63 0.8(4) . .
C61 C62 C63 C64 0.8(4) . .
C62 C63 C64 C65 -1.5(4) . .
C63 C64 C65 C60 0.6(4) . .
C61 C60 C65 C64 1.1(4) . .
C66 C60 C65 C64 -178.2(2) . .
C75 C70 C71 C72 1.2(4) . .
C76 C70 C71 C72 -178.3(3) . .
C70 C71 C72 C73 -1.8(4) . .
C71 C72 C73 C74 0.9(4) . .
C72 C73 C74 C75 0.5(4) . .
C73 C74 C75 C70 -1.1(4) . .
C71 C70 C75 C74 0.2(4) . .
C76 C70 C75 C74 179.7(3) . .
C83 C80 C81 C85 -146(2) 2_655 2_655
C84 C80 C81 C85 -148(2) 2_655 2_655
C82 C80 C81 C85 3(3) 2_655 2_655
C85 C80 C81 C85 22(3) . 2_655
C86 C80 C81 C85 -158(2) . 2_655
C81 C80 C81 C85 17(2) 2_655 2_655
C80 C80 C81 C85 17(2) 2_655 2_655
C83 C80 C81 C84 2.1(9) 2_655 2_655
C82 C80 C81 C84 151.2(18) 2_655 2_655
C85 C80 C81 C84 170.5(7) . 2_655
C86 C80 C81 C84 -10.0(8) . 2_655
C85 C80 C81 C84 148(2) 2_655 2_655
C81 C80 C81 C84 165.0(8) 2_655 2_655
C80 C80 C81 C84 165.0(8) 2_655 2_655
C83 C80 C81 C82 -168.2(8) 2_655 .
C84 C80 C81 C82 -170.4(10) 2_655 .
C82 C80 C81 C82 -19(2) 2_655 .
C85 C80 C81 C82 0.1(11) . .
C86 C80 C81 C82 179.6(5) . .
C85 C80 C81 C82 -22.2(17) 2_655 .
C81 C80 C81 C82 -5.4(6) 2_655 .
C80 C80 C81 C82 -5.4(6) 2_655 .
C83 C80 C81 C80 -162.8(9) 2_655 2_655
C84 C80 C81 C80 -165.0(8) 2_655 2_655
C82 C80 C81 C80 -13.7(16) 2_655 2_655
C85 C80 C81 C80 5.5(6) . 2_655
C86 C80 C81 C80 -175.0(7) . 2_655
C85 C80 C81 C80 -17(2) 2_655 2_655
C81 C80 C81 C80 0.0 2_655 2_655
C80 C81 C82 C85 59(4) . 2_655
C80 C81 C82 C85 52(4) 2_655 2_655
C85 C81 C82 C80 -52(4) 2_655 2_655
C80 C81 C82 C80 6.8(8) . 2_655
C85 C81 C82 C83 -59(4) 2_655 .
C80 C81 C82 C83 -0.4(10) . .
C80 C81 C82 C83 -7.1(5) 2_655 .
C85 C81 C82 C86 -52(4) 2_655 2_655
C80 C81 C82 C86 6.9(10) . 2_655
C80 C81 C82 C86 0.1(5) 2_655 2_655
C85 C82 C83 C86 145(2) 2_655 2_655
C80 C82 C83 C86 145(2) 2_655 2_655
C81 C82 C83 C86 154.7(18) . 2_655
C85 C82 C83 C80 0.2(8) 2_655 2_655
C81 C82 C83 C80 10.2(8) . 2_655
C86 C82 C83 C80 -145(2) 2_655 2_655
C85 C82 C83 C84 -8.3(9) 2_655 .
C80 C82 C83 C84 -8.5(5) 2_655 .
C81 C82 C83 C84 1.7(9) . .
C86 C82 C83 C84 -153(2) 2_655 .
C86 C83 C84 C81 -153.5(14) 2_655 2_655
C80 C83 C84 C81 -2.1(8) 2_655 2_655
C82 C83 C84 C81 7.8(10) . 2_655
C86 C83 C84 C80 -151.4(15) 2_655 2_655
C82 C83 C84 C80 9.9(6) . 2_655
C86 C83 C84 C85 -164.1(11) 2_655 .
C80 C83 C84 C85 -12.7(7) 2_655 .
C82 C83 C84 C85 -2.9(9) . .
C80 C83 C84 C86 151.4(15) 2_655 2_655
C82 C83 C84 C86 161.3(16) . 2_655
C80 C84 C85 C81 115(4) 2_655 2_655
C83 C84 C85 C81 124(4) . 2_655
C86 C84 C85 C81 116(4) 2_655 2_655
C81 C84 C85 C82 -3(3) 2_655 2_655
C80 C84 C85 C82 112(4) 2_655 2_655
C83 C84 C85 C82 121(4) . 2_655
C86 C84 C85 C82 113(4) 2_655 2_655
C81 C84 C85 C80 -121(4) 2_655 .
C80 C84 C85 C80 -6.4(8) 2_655 .
C83 C84 C85 C80 2.8(10) . .
C86 C84 C85 C80 -5.6(12) 2_655 .
C81 C84 C85 C80 -115(4) 2_655 2_655
C83 C84 C85 C80 9.2(5) . 2_655
C86 C84 C85 C80 0.8(7) 2_655 2_655
C83 C80 C85 C81 141(3) 2_655 2_655
C84 C80 C85 C81 -8(4) 2_655 2_655
C82 C80 C85 C81 141(3) 2_655 2_655
C81 C80 C85 C81 -29(4) . 2_655
C86 C80 C85 C81 152(3) . 2_655
C85 C80 C85 C81 -23(3) 2_655 2_655
C80 C80 C85 C81 -23(3) 2_655 2_655
C83 C80 C85 C82 -0.2(7) 2_655 2_655
C84 C80 C85 C82 -149(2) 2_655 2_655
C81 C80 C85 C82 -170.2(6) . 2_655
C86 C80 C85 C82 10.3(8) . 2_655
C85 C80 C85 C82 -164.2(7) 2_655 2_655
C81 C80 C85 C82 -141(3) 2_655 2_655
C80 C80 C85 C82 -164.2(7) 2_655 2_655
C83 C80 C85 C84 168.7(7) 2_655 .
C84 C80 C85 C84 20(3) 2_655 .
C82 C80 C85 C84 168.8(10) 2_655 .
C81 C80 C85 C84 -1.4(11) . .
C86 C80 C85 C84 179.2(5) . .
C85 C80 C85 C84 4.7(6) 2_655 .
C81 C80 C85 C84 28(3) 2_655 .
C80 C80 C85 C84 4.7(6) 2_655 .
C83 C80 C85 C80 164.0(8) 2_655 2_655
C84 C80 C85 C80 15(2) 2_655 2_655
C82 C80 C85 C80 164.2(7) 2_655 2_655
C81 C80 C85 C80 -6.0(7) . 2_655
C86 C80 C85 C80 174.5(7) . 2_655
C85 C80 C85 C80 0.0 2_655 2_655
C81 C80 C85 C80 23(3) 2_655 2_655
C84 C80 C86 C83 126(2) 2_655 2_655
C82 C80 C86 C83 -40(2) 2_655 2_655
C81 C80 C86 C83 133(2) . 2_655
C85 C80 C86 C83 -48(3) . 2_655
C85 C80 C86 C83 125(2) 2_655 2_655
C81 C80 C86 C83 -41(2) 2_655 2_655
C83 C80 C86 C84 -126(2) 2_655 2_655
C82 C80 C86 C84 -166.1(6) 2_655 2_655
C81 C80 C86 C84 7.3(6) . 2_655
C85 C80 C86 C84 -173.3(8) . 2_655
C85 C80 C86 C84 -0.7(6) 2_655 2_655
C81 C80 C86 C84 -166.3(8) 2_655 2_655
C83 C80 C86 C82 40(2) 2_655 2_655
C84 C80 C86 C82 166.1(6) 2_655 2_655
C81 C80 C86 C82 173.4(7) . 2_655
C85 C80 C86 C82 -7.1(6) . 2_655
C85 C80 C86 C82 165.4(8) 2_655 2_655
C81 C80 C86 C82 -0.1(5) 2_655 2_655
