#------------------------------------------------------------------------------
#$Date: 2024-01-03 17:03:53 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/68/7006892.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_7006892
loop_
_publ_author_name
'Bishop, Peter T.'
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Saunders, Andrew J.'
'Woollard-Shore, John G'
_publ_section_title
;
 Substituent dependence of the reactions of [RuCl2(PPh3)3] with bulky
 aromatic thiols.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1267
_journal_page_last               1270
_journal_paper_doi               10.1039/b515244e
_journal_year                    2006
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C63 H60 P2 Ru S3, 2(C6 H12) '
_chemical_formula_sum            'C75 H84 P2 Ru S3'
_chemical_formula_weight         1244.71
_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
_cell_angle_alpha                100.0944(6)
_cell_angle_beta                 103.0326(6)
_cell_angle_gamma                103.5247(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9358(2)
_cell_length_b                   13.5984(2)
_cell_length_c                   23.3454(4)
_cell_measurement_reflns_used    47600
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3191.77(9)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47600
_diffrn_reflns_theta_full        27.488
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         5.098
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' dark-brown '
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1180
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         8061
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.023219
_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:
0.690 0.324 0.414
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0953
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0567
_refine_special_details
;
Geometric restraints were applied to the disordered solvent molecules.
C-C bond lengths were restrained to 1.54(2) Å and C-C-C bond angles
to 112(2) °. Similarity restrains were applied to the thermal displacement
paramters of directly-bonded apirs of C atoms

All hydrogen atoms were postioned geometrically. The preferred
orientations of the methyl H atoms were identified by examination of
a difference Fourier map. This suggested that those ortho to a sulfur
substituent adopted an orientation with one C-H bond trans to the S atom
and their hydrogens were positioned accordingly. The methyl groups in the
para positions appeared to be disordered and their hydrogen atoms were
positioned assuming an arbitrary orientation.
;
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                8061
_reflns_number_total             14495
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b515244e.txt
_cod_data_source_block           Cpd3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C75 H84 P2 Ru S3 '
_cod_database_code               7006892
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_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
Ru1 Ru 0.50346(3) 0.30200(3) 0.216106(15) 0.0253 1.0000 Uani . . . . .
S1 S 0.69305(11) 0.28111(9) 0.27676(5) 0.0351 1.0000 Uani . . . . .
C1 C 0.7376(4) 0.3928(3) 0.33484(19) 0.0327 1.0000 Uani . . . . .
C2 C 0.8583(5) 0.4251(4) 0.3801(2) 0.0398 1.0000 Uani . . . . .
C3 C 0.8885(5) 0.5186(4) 0.4218(2) 0.0452 1.0000 Uani . . . . .
C4 C 0.8044(5) 0.5818(4) 0.4214(2) 0.0440 1.0000 Uani . . . . .
C5 C 0.6857(4) 0.5485(4) 0.3785(2) 0.0377 1.0000 Uani . . . . .
C6 C 0.6478(4) 0.4542(3) 0.33443(18) 0.0310 1.0000 Uani . . . . .
C7 C 0.5269(4) 0.4141(3) 0.2851(2) 0.0319 1.0000 Uani . . . . .
S2 S 0.38950(11) 0.45592(9) 0.28727(5) 0.0336 1.0000 Uani . . . . .
C8 C 0.3872(4) 0.5246(3) 0.35965(19) 0.0335 1.0000 Uani . . . . .
C9 C 0.3854(4) 0.6294(4) 0.3657(2) 0.0374 1.0000 Uani . . . . .
C10 C 0.3665(5) 0.6802(4) 0.4194(2) 0.0405 1.0000 Uani . . . . .
C11 C 0.3485(5) 0.6306(4) 0.4652(2) 0.0457 1.0000 Uani . . . . .
C12 C 0.3530(5) 0.5287(4) 0.4579(2) 0.0420 1.0000 Uani . . . . .
C13 C 0.3706(5) 0.4733(4) 0.4053(2) 0.0370 1.0000 Uani . . . . .
C14 C 0.9508(5) 0.3584(5) 0.3807(3) 0.0545 1.0000 Uani . . . . .
C15 C 0.8452(6) 0.6864(5) 0.4661(3) 0.0630 1.0000 Uani . . . . .
C16 C 0.4006(6) 0.6866(4) 0.3174(2) 0.0494 1.0000 Uani . . . . .
C17 C 0.3210(7) 0.6860(5) 0.5206(3) 0.0629 1.0000 Uani . . . . .
C18 C 0.3714(6) 0.3622(4) 0.3996(2) 0.0513 1.0000 Uani . . . . .
S3 S 0.41203(10) 0.12360(8) 0.19768(5) 0.0317 1.0000 Uani . . . . .
C19 C 0.5091(4) 0.0519(3) 0.2341(2) 0.0315 1.0000 Uani . . . . .
C20 C 0.5661(5) -0.0111(3) 0.2001(3) 0.0425 1.0000 Uani . . . . .
C21 C 0.6368(5) -0.0702(4) 0.2281(3) 0.0556 1.0000 Uani . . . . .
C22 C 0.6532(5) -0.0707(4) 0.2883(3) 0.0591 1.0000 Uani . . . . .
C23 C 0.5947(6) -0.0101(4) 0.3208(3) 0.0510 1.0000 Uani . . . . .
C24 C 0.5219(5) 0.0512(4) 0.2951(2) 0.0408 1.0000 Uani . . . . .
C25 C 0.5488(7) -0.0162(4) 0.1333(3) 0.0599 1.0000 Uani . . . . .
C26 C 0.7335(8) -0.1343(6) 0.3182(5) 0.0967 1.0000 Uani . . . . .
C27 C 0.4598(6) 0.1145(4) 0.3323(2) 0.0512 1.0000 Uani . . . . .
P1 P 0.28619(10) 0.28778(8) 0.15321(5) 0.0249 1.0000 Uani . . . . .
C28 C 0.2242(4) 0.3915(3) 0.12480(19) 0.0284 1.0000 Uani . . . . .
C29 C 0.1728(4) 0.4544(3) 0.1615(2) 0.0331 1.0000 Uani . . . . .
C30 C 0.1264(5) 0.5335(4) 0.1425(2) 0.0403 1.0000 Uani . . . . .
C31 C 0.1283(5) 0.5506(4) 0.0861(2) 0.0407 1.0000 Uani . . . . .
C32 C 0.1763(5) 0.4886(4) 0.0491(2) 0.0430 1.0000 Uani . . . . .
C33 C 0.2225(4) 0.4094(4) 0.0678(2) 0.0352 1.0000 Uani . . . . .
C34 C 0.2561(4) 0.1909(3) 0.08208(18) 0.0277 1.0000 Uani . . . . .
C35 C 0.3280(4) 0.2154(4) 0.0415(2) 0.0352 1.0000 Uani . . . . .
C36 C 0.3123(5) 0.1442(4) -0.0120(2) 0.0422 1.0000 Uani . . . . .
C37 C 0.2275(5) 0.0450(4) -0.0242(2) 0.0445 1.0000 Uani . . . . .
C38 C 0.1598(5) 0.0180(4) 0.0161(2) 0.0416 1.0000 Uani . . . . .
C39 C 0.1718(4) 0.0901(3) 0.0691(2) 0.0341 1.0000 Uani . . . . .
C40 C 0.1503(4) 0.2324(3) 0.18336(19) 0.0290 1.0000 Uani . . . . .
C41 C 0.1748(4) 0.2106(3) 0.2401(2) 0.0324 1.0000 Uani . . . . .
C42 C 0.0716(5) 0.1713(4) 0.2635(2) 0.0385 1.0000 Uani . . . . .
C43 C -0.0566(4) 0.1546(4) 0.2301(2) 0.0415 1.0000 Uani . . . . .
C44 C -0.0815(4) 0.1752(3) 0.1733(2) 0.0378 1.0000 Uani . . . . .
C45 C 0.0204(4) 0.2138(3) 0.1500(2) 0.0334 1.0000 Uani . . . . .
P2 P 0.63797(10) 0.41578(8) 0.17816(5) 0.0263 1.0000 Uani . . . . .
C46 C 0.5741(4) 0.5110(3) 0.14370(19) 0.0310 1.0000 Uani . . . . .
C47 C 0.5114(4) 0.5714(3) 0.1752(2) 0.0344 1.0000 Uani . . . . .
C48 C 0.4699(5) 0.6497(4) 0.1540(2) 0.0395 1.0000 Uani . . . . .
C49 C 0.4861(5) 0.6687(4) 0.0997(2) 0.0438 1.0000 Uani . . . . .
C50 C 0.5449(5) 0.6088(4) 0.0670(2) 0.0458 1.0000 Uani . . . . .
C51 C 0.5896(5) 0.5309(4) 0.0884(2) 0.0376 1.0000 Uani . . . . .
C52 C 0.6873(4) 0.3419(3) 0.11792(18) 0.0282 1.0000 Uani . . . . .
C53 C 0.7914(4) 0.3889(4) 0.0969(2) 0.0357 1.0000 Uani . . . . .
C54 C 0.8240(5) 0.3327(4) 0.0496(2) 0.0378 1.0000 Uani . . . . .
C55 C 0.7518(5) 0.2298(4) 0.0220(2) 0.0407 1.0000 Uani . . . . .
C56 C 0.6503(5) 0.1821(4) 0.0434(2) 0.0393 1.0000 Uani . . . . .
C57 C 0.6200(4) 0.2382(3) 0.0918(2) 0.0347 1.0000 Uani . . . . .
C58 C 0.7970(4) 0.4985(3) 0.22909(18) 0.0302 1.0000 Uani . . . . .
C59 C 0.9040(4) 0.4580(4) 0.2402(2) 0.0374 1.0000 Uani . . . . .
C60 C 1.0221(4) 0.5195(4) 0.2820(2) 0.0461 1.0000 Uani . . . . .
C61 C 1.0317(5) 0.6189(4) 0.3123(2) 0.0509 1.0000 Uani . . . . .
C62 C 0.9271(5) 0.6593(4) 0.3023(2) 0.0480 1.0000 Uani . . . . .
C63 C 0.8093(5) 0.5985(4) 0.2601(2) 0.0381 1.0000 Uani . . . . .
C64 C 0.0094(10) 0.8482(8) 0.2131(4) 0.0598(18) 0.632(9) Uiso D U P 1 1
C65 C -0.1161(8) 0.7991(7) 0.1621(4) 0.0545(18) 0.632(9) Uiso D U P 1 1
C66 C -0.0924(8) 0.7356(6) 0.1078(4) 0.0491(17) 0.632(9) Uiso D U P 1 1
C67 C 0.0127(8) 0.7997(7) 0.0852(4) 0.0497(17) 0.632(9) Uiso D U P 1 1
C68 C 0.1398(9) 0.8478(8) 0.1358(4) 0.0527(18) 0.632(9) Uiso D U P 1 1
C69 C 0.1167(9) 0.9124(7) 0.1912(4) 0.0595(18) 0.632(9) Uiso D U P 1 1
C84 C 0.1515(16) 0.9011(14) 0.2437(8) 0.078(3) 0.368(9) Uiso D U P 1 2
C85 C 0.0004(18) 0.8787(17) 0.2180(8) 0.079(3) 0.368(9) Uiso D U P 1 2
C86 C -0.0382(17) 0.8778(15) 0.1516(8) 0.079(3) 0.368(9) Uiso D U P 1 2
C87 C 0.0235(17) 0.8081(15) 0.1147(8) 0.077(3) 0.368(9) Uiso D U P 1 2
C88 C 0.1711(17) 0.8353(18) 0.1414(8) 0.076(3) 0.368(9) Uiso D U P 1 2
C89 C 0.2102(17) 0.8315(14) 0.2073(8) 0.077(3) 0.368(9) Uiso D U P 1 2
C70 C 0.192(3) 0.081(2) 0.4173(17) 0.149(7) 0.400(17) Uiso D U P 2 1
C71 C 0.164(3) -0.035(2) 0.3903(12) 0.149(7) 0.400(17) Uiso D U P 2 1
C72 C 0.173(3) -0.095(2) 0.4382(15) 0.150(7) 0.400(17) Uiso D U P 2 1
C73 C 0.320(3) -0.063(2) 0.4693(16) 0.151(7) 0.400(17) Uiso D U P 2 1
C74 C 0.396(2) 0.046(2) 0.4706(15) 0.152(7) 0.400(17) Uiso D U P 2 1
C75 C 0.314(3) 0.121(2) 0.4712(15) 0.150(7) 0.400(17) Uiso D U P 2 1
C90 C 0.0819(15) 0.0385(12) 0.4270(8) 0.114(4) 0.600(17) Uiso D U P 2 2
C91 C 0.0704(16) -0.0743(12) 0.4211(8) 0.116(4) 0.600(17) Uiso D U P 2 2
C92 C 0.1660(16) -0.0970(13) 0.4707(8) 0.118(4) 0.600(17) Uiso D U P 2 2
C93 C 0.2999(16) -0.0273(13) 0.4956(9) 0.120(4) 0.600(17) Uiso D U P 2 2
C94 C 0.3211(16) 0.0857(13) 0.4834(8) 0.117(4) 0.600(17) Uiso D U P 2 2
C95 C 0.2200(17) 0.0923(14) 0.4276(9) 0.114(4) 0.600(17) Uiso D U P 2 2
H31 H 0.9743 0.5423 0.4537 0.0506 1.0000 Uiso . . . . .
H51 H 0.6242 0.5926 0.3785 0.0454 1.0000 Uiso . . . . .
H101 H 0.3661 0.7547 0.4248 0.0492 1.0000 Uiso . . . . .
H121 H 0.3434 0.4931 0.4913 0.0521 1.0000 Uiso . . . . .
H141 H 1.0312 0.3922 0.4154 0.0623 1.0000 Uiso . . . . .
H142 H 0.9758 0.3507 0.3419 0.0623 1.0000 Uiso . . . . .
H143 H 0.9069 0.2881 0.3853 0.0623 1.0000 Uiso . . . . .
H151 H 0.7730 0.7203 0.4591 0.0669 1.0000 Uiso . . . . .
H152 H 0.8637 0.6763 0.5083 0.0669 1.0000 Uiso . . . . .
H153 H 0.9259 0.7318 0.4606 0.0669 1.0000 Uiso . . . . .
H161 H 0.3963 0.7593 0.3312 0.0626 1.0000 Uiso . . . . .
H162 H 0.4871 0.6887 0.3094 0.0626 1.0000 Uiso . . . . .
H163 H 0.3286 0.6500 0.2795 0.0626 1.0000 Uiso . . . . .
H171 H 0.3109 0.6386 0.5485 0.0771 1.0000 Uiso . . . . .
H172 H 0.3954 0.7500 0.5418 0.0771 1.0000 Uiso . . . . .
H173 H 0.2384 0.7062 0.5082 0.0771 1.0000 Uiso . . . . .
H181 H 0.3581 0.3403 0.4370 0.0643 1.0000 Uiso . . . . .
H182 H 0.4574 0.3550 0.3944 0.0643 1.0000 Uiso . . . . .
H183 H 0.2993 0.3170 0.3636 0.0643 1.0000 Uiso . . . . .
H211 H 0.6776 -0.1141 0.2037 0.0700 1.0000 Uiso . . . . .
H231 H 0.6048 -0.0101 0.3644 0.0594 1.0000 Uiso . . . . .
H251 H 0.5958 -0.0645 0.1169 0.0797 1.0000 Uiso . . . . .
H252 H 0.5857 0.0549 0.1278 0.0797 1.0000 Uiso . . . . .
H253 H 0.4535 -0.0425 0.1110 0.0797 1.0000 Uiso . . . . .
H261 H 0.7338 -0.1246 0.3617 0.1189 1.0000 Uiso . . . . .
H262 H 0.8254 -0.1106 0.3155 0.1189 1.0000 Uiso . . . . .
H263 H 0.6944 -0.2097 0.2970 0.1189 1.0000 Uiso . . . . .
H271 H 0.4796 0.1040 0.3744 0.0664 1.0000 Uiso . . . . .
H272 H 0.4954 0.1899 0.3337 0.0664 1.0000 Uiso . . . . .
H273 H 0.3628 0.0920 0.3138 0.0664 1.0000 Uiso . . . . .
H291 H 0.1696 0.4421 0.2022 0.0396 1.0000 Uiso . . . . .
H301 H 0.0915 0.5780 0.1697 0.0503 1.0000 Uiso . . . . .
H311 H 0.0951 0.6075 0.0723 0.0523 1.0000 Uiso . . . . .
H321 H 0.1780 0.5007 0.0082 0.0551 1.0000 Uiso . . . . .
H331 H 0.2552 0.3643 0.0398 0.0449 1.0000 Uiso . . . . .
H351 H 0.3922 0.2858 0.0512 0.0432 1.0000 Uiso . . . . .
H361 H 0.3617 0.1643 -0.0413 0.0527 1.0000 Uiso . . . . .
H371 H 0.2157 -0.0069 -0.0626 0.0514 1.0000 Uiso . . . . .
H381 H 0.1009 -0.0544 0.0075 0.0463 1.0000 Uiso . . . . .
H391 H 0.1204 0.0698 0.0977 0.0409 1.0000 Uiso . . . . .
H411 H 0.2672 0.2232 0.2645 0.0407 1.0000 Uiso . . . . .
H421 H 0.0903 0.1553 0.3042 0.0503 1.0000 Uiso . . . . .
H431 H -0.1306 0.1278 0.2470 0.0506 1.0000 Uiso . . . . .
H441 H -0.1740 0.1620 0.1489 0.0458 1.0000 Uiso . . . . .
H451 H 0.0009 0.2285 0.1089 0.0415 1.0000 Uiso . . . . .
H471 H 0.4964 0.5572 0.2140 0.0427 1.0000 Uiso . . . . .
H481 H 0.4279 0.6930 0.1781 0.0479 1.0000 Uiso . . . . .
H491 H 0.4555 0.7253 0.0841 0.0540 1.0000 Uiso . . . . .
H501 H 0.5555 0.6218 0.0273 0.0578 1.0000 Uiso . . . . .
H511 H 0.6329 0.4889 0.0644 0.0484 1.0000 Uiso . . . . .
H531 H 0.8426 0.4633 0.1160 0.0456 1.0000 Uiso . . . . .
H541 H 0.8994 0.3664 0.0354 0.0498 1.0000 Uiso . . . . .
H551 H 0.7729 0.1903 -0.0130 0.0530 1.0000 Uiso . . . . .
H561 H 0.5988 0.1078 0.0241 0.0484 1.0000 Uiso . . . . .
H571 H 0.5487 0.2027 0.1079 0.0440 1.0000 Uiso . . . . .
H591 H 0.8962 0.3856 0.2184 0.0457 1.0000 Uiso . . . . .
H601 H 1.0994 0.4914 0.2900 0.0547 1.0000 Uiso . . . . .
H611 H 1.1164 0.6623 0.3420 0.0570 1.0000 Uiso . . . . .
H621 H 0.9349 0.7311 0.3249 0.0524 1.0000 Uiso . . . . .
H631 H 0.7329 0.6277 0.2523 0.0437 1.0000 Uiso . . . . .
H641 H -0.0086 0.8948 0.2464 0.0717 0.632 Uiso . . . 1 1
H642 H 0.0405 0.7919 0.2288 0.0717 0.632 Uiso . . . 1 1
H651 H -0.1525 0.8555 0.1496 0.0654 0.632 Uiso . . . 1 1
H652 H -0.1808 0.7525 0.1770 0.0654 0.632 Uiso . . . 1 1
H661 H -0.1759 0.7090 0.0744 0.0590 0.632 Uiso . . . 1 1
H662 H -0.0638 0.6754 0.1194 0.0590 0.632 Uiso . . . 1 1
H671 H -0.0186 0.8566 0.0704 0.0596 0.632 Uiso . . . 1 1
H672 H 0.0292 0.7534 0.0512 0.0596 0.632 Uiso . . . 1 1
H681 H 0.2044 0.8941 0.1207 0.0632 0.632 Uiso . . . 1 1
H682 H 0.1756 0.7910 0.1479 0.0632 0.632 Uiso . . . 1 1
H691 H 0.0898 0.9735 0.1800 0.0715 0.632 Uiso . . . 1 1
H692 H 0.2000 0.9377 0.2248 0.0715 0.632 Uiso . . . 1 1
H841 H 0.1943 0.9751 0.2446 0.0940 0.368 Uiso . . . 1 2
H842 H 0.1701 0.8911 0.2859 0.0940 0.368 Uiso . . . 1 2
H851 H -0.0285 0.9341 0.2410 0.0946 0.368 Uiso . . . 1 2
H852 H -0.0441 0.8093 0.2235 0.0946 0.368 Uiso . . . 1 2
H861 H -0.0083 0.9506 0.1469 0.0944 0.368 Uiso . . . 1 2
H862 H -0.1356 0.8510 0.1355 0.0944 0.368 Uiso . . . 1 2
H871 H 0.0046 0.8171 0.0723 0.0922 0.368 Uiso . . . 1 2
H872 H -0.0165 0.7338 0.1143 0.0922 0.368 Uiso . . . 1 2
H881 H 0.2116 0.9074 0.1381 0.0909 0.368 Uiso . . . 1 2
H882 H 0.2049 0.7847 0.1175 0.0909 0.368 Uiso . . . 1 2
H891 H 0.3078 0.8559 0.2233 0.0921 0.368 Uiso . . . 1 2
H892 H 0.1777 0.7582 0.2107 0.0921 0.368 Uiso . . . 1 2
H701 H 0.1156 0.0934 0.4308 0.1785 0.4000 Uiso . . . 2 1
H702 H 0.2061 0.1198 0.3855 0.1785 0.4000 Uiso . . . 2 1
H711 H 0.2289 -0.0459 0.3674 0.1782 0.4000 Uiso . . . 2 1
H712 H 0.0736 -0.0621 0.3619 0.1782 0.4000 Uiso . . . 2 1
H721 H 0.1244 -0.0739 0.4675 0.1795 0.4000 Uiso . . . 2 1
H722 H 0.1388 -0.1714 0.4201 0.1795 0.4000 Uiso . . . 2 1
H731 H 0.3323 -0.0697 0.5121 0.1814 0.4000 Uiso . . . 2 1
H732 H 0.3585 -0.1134 0.4475 0.1814 0.4000 Uiso . . . 2 1
H741 H 0.4726 0.0724 0.5077 0.1823 0.4000 Uiso . . . 2 1
H742 H 0.4291 0.0441 0.4337 0.1823 0.4000 Uiso . . . 2 1
H751 H 0.2867 0.1287 0.5096 0.1794 0.4000 Uiso . . . 2 1
H752 H 0.3664 0.1909 0.4692 0.1794 0.4000 Uiso . . . 2 1
H901 H 0.0643 0.0683 0.4656 0.1374 0.600 Uiso . . . 2 2
H902 H 0.0178 0.0480 0.3919 0.1374 0.600 Uiso . . . 2 2
H911 H -0.0202 -0.1105 0.4214 0.1390 0.600 Uiso . . . 2 2
H912 H 0.0852 -0.1027 0.3815 0.1390 0.600 Uiso . . . 2 2
H921 H 0.1264 -0.0986 0.5053 0.1420 0.600 Uiso . . . 2 2
H922 H 0.1737 -0.1678 0.4546 0.1420 0.600 Uiso . . . 2 2
H931 H 0.3253 -0.0194 0.5404 0.1442 0.600 Uiso . . . 2 2
H932 H 0.3590 -0.0610 0.4775 0.1442 0.600 Uiso . . . 2 2
H941 H 0.3159 0.1340 0.5198 0.1407 0.600 Uiso . . . 2 2
H942 H 0.4102 0.1084 0.4775 0.1407 0.600 Uiso . . . 2 2
H951 H 0.2279 0.1673 0.4282 0.1371 0.600 Uiso . . . 2 2
H952 H 0.2384 0.0582 0.3901 0.1371 0.600 Uiso . . . 2 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'Ru ' -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 International_Tables_Vol_IV_Table_2.2B
'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . Ru1 . C7 . 83.37(13) yes
S1 . Ru1 . S3 . 87.69(4) yes
C7 . Ru1 . S3 . 131.19(12) yes
S1 . Ru1 . P1 . 168.50(4) yes
C7 . Ru1 . P1 . 102.41(13) yes
S3 . Ru1 . P1 . 81.02(4) yes
S1 . Ru1 . P2 . 87.68(4) yes
C7 . Ru1 . P2 . 89.88(12) yes
S3 . Ru1 . P2 . 137.68(4) yes
P1 . Ru1 . P2 . 102.15(4) yes
Ru1 . S1 . C1 . 99.85(15) yes
S1 . C1 . C2 . 122.6(4) yes
S1 . C1 . C6 . 117.2(3) yes
C2 . C1 . C6 . 120.2(4) yes
C1 . C2 . C3 . 118.2(4) yes
C1 . C2 . C14 . 119.6(4) yes
C3 . C2 . C14 . 122.2(4) yes
C2 . C3 . C4 . 122.8(4) yes
C2 . C3 . H31 . 118.578 no
C4 . C3 . H31 . 118.577 no
C3 . C4 . C5 . 118.6(5) yes
C3 . C4 . C15 . 120.7(5) yes
C5 . C4 . C15 . 120.6(5) yes
C4 . C5 . C6 . 121.9(4) yes
C4 . C5 . H51 . 119.061 no
C6 . C5 . H51 . 119.061 no
C1 . C6 . C5 . 118.2(4) yes
C1 . C6 . C7 . 115.5(4) yes
C5 . C6 . C7 . 126.2(4) yes
Ru1 . C7 . C6 . 122.4(3) yes
Ru1 . C7 . S2 . 115.3(2) yes
C6 . C7 . S2 . 122.1(3) yes
C7 . S2 . C8 . 116.5(2) yes
S2 . C8 . C9 . 116.9(3) yes
S2 . C8 . C13 . 121.3(3) yes
C9 . C8 . C13 . 121.2(4) yes
C8 . C9 . C10 . 117.5(4) yes
C8 . C9 . C16 . 122.9(4) yes
C10 . C9 . C16 . 119.6(4) yes
C9 . C10 . C11 . 122.3(4) yes
C9 . C10 . H101 . 118.836 no
C11 . C10 . H101 . 118.835 no
C10 . C11 . C12 . 118.2(4) yes
C10 . C11 . C17 . 120.6(5) yes
C12 . C11 . C17 . 121.1(5) yes
C11 . C12 . C13 . 122.3(4) yes
C11 . C12 . H121 . 118.831 no
C13 . C12 . H121 . 118.831 no
C8 . C13 . C12 . 118.3(4) yes
C8 . C13 . C18 . 122.0(4) yes
C12 . C13 . C18 . 119.7(4) yes
C2 . C14 . H141 . 109.467 no
C2 . C14 . H142 . 109.467 no
H141 . C14 . H142 . 109.475 no
C2 . C14 . H143 . 109.467 no
H141 . C14 . H143 . 109.476 no
H142 . C14 . H143 . 109.476 no
C4 . C15 . H151 . 109.466 no
C4 . C15 . H152 . 109.467 no
H151 . C15 . H152 . 109.476 no
C4 . C15 . H153 . 109.467 no
H151 . C15 . H153 . 109.476 no
H152 . C15 . H153 . 109.477 no
C9 . C16 . H161 . 109.467 no
C9 . C16 . H162 . 109.466 no
H161 . C16 . H162 . 109.476 no
C9 . C16 . H163 . 109.467 no
H161 . C16 . H163 . 109.476 no
H162 . C16 . H163 . 109.476 no
C11 . C17 . H171 . 109.467 no
C11 . C17 . H172 . 109.467 no
H171 . C17 . H172 . 109.475 no
C11 . C17 . H173 . 109.467 no
H171 . C17 . H173 . 109.476 no
H172 . C17 . H173 . 109.476 no
C13 . C18 . H181 . 109.467 no
C13 . C18 . H182 . 109.466 no
H181 . C18 . H182 . 109.476 no
C13 . C18 . H183 . 109.467 no
H181 . C18 . H183 . 109.476 no
H182 . C18 . H183 . 109.476 no
Ru1 . S3 . C19 . 117.34(14) yes
S3 . C19 . C20 . 119.6(4) yes
S3 . C19 . C24 . 120.9(3) yes
C20 . C19 . C24 . 119.3(4) yes
C19 . C20 . C21 . 119.3(5) yes
C19 . C20 . C25 . 120.8(4) yes
C21 . C20 . C25 . 119.8(5) yes
C20 . C21 . C22 . 122.5(5) yes
C20 . C21 . H211 . 118.757 no
C22 . C21 . H211 . 118.758 no
C21 . C22 . C23 . 117.5(5) yes
C21 . C22 . C26 . 121.4(6) yes
C23 . C22 . C26 . 121.1(7) yes
C22 . C23 . C24 . 122.8(5) yes
C22 . C23 . H231 . 118.614 no
C24 . C23 . H231 . 118.613 no
C19 . C24 . C23 . 118.5(5) yes
C19 . C24 . C27 . 121.0(4) yes
C23 . C24 . C27 . 120.4(5) yes
C20 . C25 . H251 . 109.467 no
C20 . C25 . H252 . 109.467 no
H251 . C25 . H252 . 109.476 no
C20 . C25 . H253 . 109.467 no
H251 . C25 . H253 . 109.476 no
H252 . C25 . H253 . 109.476 no
C22 . C26 . H261 . 109.466 no
C22 . C26 . H262 . 109.467 no
H261 . C26 . H262 . 109.475 no
C22 . C26 . H263 . 109.467 no
H261 . C26 . H263 . 109.475 no
H262 . C26 . H263 . 109.477 no
C24 . C27 . H271 . 109.467 no
C24 . C27 . H272 . 109.466 no
H271 . C27 . H272 . 109.476 no
C24 . C27 . H273 . 109.466 no
H271 . C27 . H273 . 109.476 no
H272 . C27 . H273 . 109.476 no
Ru1 . P1 . C28 . 128.51(13) yes
Ru1 . P1 . C34 . 107.29(13) yes
C28 . P1 . C34 . 101.44(18) yes
Ru1 . P1 . C40 . 114.58(14) yes
C28 . P1 . C40 . 98.84(18) yes
C34 . P1 . C40 . 103.00(19) yes
P1 . C28 . C29 . 119.3(3) yes
P1 . C28 . C33 . 123.7(3) yes
C29 . C28 . C33 . 117.1(4) yes
C28 . C29 . C30 . 121.4(4) yes
C28 . C29 . H291 . 119.311 no
C30 . C29 . H291 . 119.311 no
C29 . C30 . C31 . 120.2(4) yes
C29 . C30 . H301 . 119.907 no
C31 . C30 . H301 . 119.908 no
C30 . C31 . C32 . 119.3(4) yes
C30 . C31 . H311 . 120.362 no
C32 . C31 . H311 . 120.362 no
C31 . C32 . C33 . 120.7(4) yes
C31 . C32 . H321 . 119.626 no
C33 . C32 . H321 . 119.626 no
C28 . C33 . C32 . 121.3(4) yes
C28 . C33 . H331 . 119.341 no
C32 . C33 . H331 . 119.342 no
P1 . C34 . C35 . 119.0(3) yes
P1 . C34 . C39 . 122.6(3) yes
C35 . C34 . C39 . 118.2(4) yes
C34 . C35 . C36 . 121.5(4) yes
C34 . C35 . H351 . 119.229 no
C36 . C35 . H351 . 119.228 no
C35 . C36 . C37 . 119.3(4) yes
C35 . C36 . H361 . 120.336 no
C37 . C36 . H361 . 120.335 no
C36 . C37 . C38 . 120.1(4) yes
C36 . C37 . H371 . 119.948 no
C38 . C37 . H371 . 119.947 no
C37 . C38 . C39 . 120.9(4) yes
C37 . C38 . H381 . 119.531 no
C39 . C38 . H381 . 119.531 no
C34 . C39 . C38 . 119.8(4) yes
C34 . C39 . H391 . 120.097 no
C38 . C39 . H391 . 120.097 no
P1 . C40 . C41 . 120.8(3) yes
P1 . C40 . C45 . 120.5(3) yes
C41 . C40 . C45 . 118.6(4) yes
C40 . C41 . C42 . 120.6(4) yes
C40 . C41 . H411 . 119.682 no
C42 . C41 . H411 . 119.682 no
C41 . C42 . C43 . 120.0(4) yes
C41 . C42 . H421 . 120.016 no
C43 . C42 . H421 . 120.016 no
C42 . C43 . C44 . 119.6(4) yes
C42 . C43 . H431 . 120.203 no
C44 . C43 . H431 . 120.204 no
C43 . C44 . C45 . 120.6(4) yes
C43 . C44 . H441 . 119.705 no
C45 . C44 . H441 . 119.705 no
C40 . C45 . C44 . 120.6(4) yes
C40 . C45 . H451 . 119.723 no
C44 . C45 . H451 . 119.723 no
Ru1 . P2 . C46 . 118.87(14) yes
Ru1 . P2 . C52 . 109.75(14) yes
C46 . P2 . C52 . 104.11(18) yes
Ru1 . P2 . C58 . 118.54(13) yes
C46 . P2 . C58 . 101.42(19) yes
C52 . P2 . C58 . 102.00(19) yes
P2 . C46 . C47 . 118.8(3) yes
P2 . C46 . C51 . 123.7(3) yes
C47 . C46 . C51 . 117.5(4) yes
C46 . C47 . C48 . 121.7(4) yes
C46 . C47 . H471 . 119.151 no
C48 . C47 . H471 . 119.150 no
C47 . C48 . C49 . 120.2(4) yes
C47 . C48 . H481 . 119.923 no
C49 . C48 . H481 . 119.923 no
C48 . C49 . C50 . 119.4(4) yes
C48 . C49 . H491 . 120.293 no
C50 . C49 . H491 . 120.294 no
C49 . C50 . C51 . 121.0(4) yes
C49 . C50 . H501 . 119.507 no
C51 . C50 . H501 . 119.507 no
C46 . C51 . C50 . 120.2(4) yes
C46 . C51 . H511 . 119.902 no
C50 . C51 . H511 . 119.902 no
P2 . C52 . C53 . 121.4(3) yes
P2 . C52 . C57 . 119.9(3) yes
C53 . C52 . C57 . 118.7(4) yes
C52 . C53 . C54 . 120.5(4) yes
C52 . C53 . H531 . 119.757 no
C54 . C53 . H531 . 119.757 no
C53 . C54 . C55 . 120.1(4) yes
C53 . C54 . H541 . 119.932 no
C55 . C54 . H541 . 119.932 no
C54 . C55 . C56 . 119.7(4) yes
C54 . C55 . H551 . 120.139 no
C56 . C55 . H551 . 120.139 no
C55 . C56 . C57 . 119.9(4) yes
C55 . C56 . H561 . 120.063 no
C57 . C56 . H561 . 120.062 no
C52 . C57 . C56 . 120.9(4) yes
C52 . C57 . H571 . 119.527 no
C56 . C57 . H571 . 119.527 no
P2 . C58 . C59 . 120.1(3) yes
P2 . C58 . C63 . 120.4(3) yes
C59 . C58 . C63 . 119.4(4) yes
C58 . C59 . C60 . 119.5(4) yes
C58 . C59 . H591 . 120.242 no
C60 . C59 . H591 . 120.242 no
C59 . C60 . C61 . 119.9(5) yes
C59 . C60 . H601 . 120.037 no
C61 . C60 . H601 . 120.038 no
C60 . C61 . C62 . 121.2(5) yes
C60 . C61 . H611 . 119.396 no
C62 . C61 . H611 . 119.396 no
C61 . C62 . C63 . 119.1(5) yes
C61 . C62 . H621 . 120.464 no
C63 . C62 . H621 . 120.463 no
C58 . C63 . C62 . 120.9(4) yes
C58 . C63 . H631 . 119.543 no
C62 . C63 . H631 . 119.542 no
C65 . C64 . C69 . 111.3(7) yes
C65 . C64 . H641 . 109.026 no
C69 . C64 . H641 . 109.025 no
C86 . C64 . H641 . 109.841 no
C65 . C64 . H642 . 109.025 no
C69 . C64 . H642 . 109.025 no
C64 . C65 . C66 . 111.5(7) yes
C64 . C65 . H651 . 108.965 no
C66 . C65 . H651 . 108.966 no
C64 . C65 . H652 . 108.965 no
C66 . C65 . H652 . 108.965 no
H651 . C65 . H652 . 109.467 no
C65 . C66 . C67 . 112.1(7) yes
C65 . C66 . H661 . 108.816 no
C67 . C66 . H661 . 108.816 no
C65 . C66 . H662 . 108.816 no
C67 . C66 . H662 . 108.816 no
H661 . C66 . H662 . 109.467 no
C66 . C67 . C68 . 110.9(7) yes
C66 . C67 . H671 . 109.118 no
C68 . C67 . H671 . 109.117 no
C66 . C67 . H672 . 109.118 no
H671 . C67 . H672 . 109.466 no
C67 . C68 . C69 . 110.9(7) yes
C67 . C68 . H681 . 109.119 no
C69 . C68 . H681 . 109.119 no
C67 . C68 . H682 . 109.118 no
C69 . C68 . H682 . 109.119 no
H681 . C68 . H682 . 109.466 no
C64 . C69 . C68 . 111.7(7) yes
C64 . C69 . H691 . 108.908 no
C68 . C69 . H691 . 108.908 no
C64 . C69 . H692 . 108.908 no
C68 . C69 . H692 . 108.908 no
H691 . C69 . H692 . 109.468 no
C85 . C84 . C89 . 114.0(12) yes
C85 . C84 . H841 . 108.341 no
C89 . C84 . H841 . 108.340 no
C85 . C84 . H842 . 108.341 no
C89 . C84 . H842 . 108.339 no
H841 . C84 . H842 . 109.468 no
C84 . C85 . C86 . 111.9(12) yes
C84 . C85 . H851 . 108.867 no
C86 . C85 . H851 . 108.867 no
C84 . C85 . H852 . 108.867 no
C86 . C85 . H852 . 108.865 no
H851 . C85 . H852 . 109.467 no
C85 . C86 . C87 . 111.9(12) yes
C85 . C86 . H861 . 108.868 no
C87 . C86 . H861 . 108.868 no
C85 . C86 . H862 . 108.871 no
C87 . C86 . H862 . 108.870 no
H861 . C86 . H862 . 109.466 no
C86 . C87 . C88 . 112.1(12) yes
C86 . C87 . H871 . 108.823 no
C88 . C87 . H871 . 108.823 no
C86 . C87 . H872 . 108.823 no
C88 . C87 . H872 . 108.823 no
H871 . C87 . H872 . 109.465 no
C87 . C88 . C89 . 112.9(13) yes
C87 . C88 . H881 . 108.604 no
C89 . C88 . H881 . 108.606 no
C87 . C88 . H882 . 108.604 no
C89 . C88 . H882 . 108.606 no
H881 . C88 . H882 . 109.466 no
C84 . C89 . C88 . 109.8(12) yes
C84 . C89 . H891 . 109.387 no
C88 . C89 . H891 . 109.384 no
C84 . C89 . H892 . 109.388 no
C88 . C89 . H892 . 109.385 no
H891 . C89 . H892 . 109.467 no
C71 . C70 . C75 . 111.7(14) yes
C71 . C70 . H701 . 108.954 no
C75 . C70 . H701 . 108.912 no
C71 . C70 . H702 . 108.930 no
C75 . C70 . H702 . 108.911 no
H701 . C70 . H702 . 109.456 no
C70 . C71 . C72 . 111.4(16) yes
C70 . C71 . H711 . 108.986 no
C72 . C71 . H711 . 109.004 no
C70 . C71 . H712 . 108.958 no
C72 . C71 . H712 . 108.973 no
H711 . C71 . H712 . 109.476 no
C71 . C72 . C73 . 103.3(15) yes
C71 . C72 . H721 . 110.999 no
C73 . C72 . H721 . 110.962 no
C71 . C72 . H722 . 110.995 no
C73 . C72 . H722 . 110.984 no
H721 . C72 . H722 . 109.488 no
C72 . C73 . C74 . 115.7(14) yes
C72 . C73 . H731 . 107.941 no
C74 . C73 . H731 . 107.840 no
C72 . C73 . H732 . 107.883 no
C74 . C73 . H732 . 107.854 no
H731 . C73 . H732 . 109.512 no
C73 . C74 . C75 . 112.5(15) yes
C73 . C74 . H741 . 108.769 no
C75 . C74 . H741 . 108.743 no
C73 . C74 . H742 . 108.700 no
C75 . C74 . H742 . 108.640 no
H741 . C74 . H742 . 109.417 no
C70 . C75 . C74 . 110.2(15) yes
C70 . C75 . H751 . 109.295 no
C74 . C75 . H751 . 109.236 no
C70 . C75 . H752 . 109.291 no
C74 . C75 . H752 . 109.293 no
H751 . C75 . H752 . 109.471 no
C91 . C90 . C95 . 107.7(11) yes
C91 . C90 . H901 . 109.920 no
C95 . C90 . H901 . 109.920 no
C91 . C90 . H902 . 109.917 no
C95 . C90 . H902 . 109.907 no
H901 . C90 . H902 . 109.473 no
C90 . C91 . C92 . 114.2(11) yes
C90 . C91 . H911 . 108.275 no
C92 . C91 . H911 . 108.275 no
C90 . C91 . H912 . 108.278 no
C92 . C91 . H912 . 108.269 no
H911 . C91 . H912 . 109.468 no
C91 . C92 . H921 . 106.775 no
C93 . C92 . H921 . 106.785 no
C91 . C92 . H922 . 106.777 no
C93 . C92 . H922 . 106.779 no
H921 . C92 . H922 . 109.455 no
C92 . C93 . C94 . 115.7(11) yes
C92 . C93 . H931 . 107.876 no
C94 . C93 . H931 . 107.914 no
C92 . C93 . H932 . 107.893 no
C94 . C93 . H932 . 107.919 no
H931 . C93 . H932 . 109.453 no
C93 . C94 . C95 . 114.2(11) yes
C93 . C94 . H941 . 108.258 no
C95 . C94 . H941 . 108.294 no
C93 . C94 . H942 . 108.260 no
C95 . C94 . H942 . 108.310 no
H941 . C94 . H942 . 109.468 no
C90 . C95 . C94 . 111.4(12) yes
C90 . C95 . H951 . 109.008 no
C94 . C95 . H951 . 108.982 no
C90 . C95 . H952 . 109.006 no
C94 . C95 . H952 . 108.981 no
H951 . C95 . H952 . 109.480 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S1 . 2.3402(11) yes
Ru1 . C7 . 1.937(4) yes
Ru1 . S3 . 2.3186(11) yes
Ru1 . P1 . 2.4394(11) yes
Ru1 . P2 . 2.3122(11) yes
S1 . C1 . 1.737(5) yes
C1 . C2 . 1.410(6) yes
C1 . C6 . 1.429(6) yes
C2 . C3 . 1.377(7) yes
C2 . C14 . 1.508(7) yes
C3 . C4 . 1.398(8) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.368(7) yes
C4 . C15 . 1.512(7) yes
C5 . C6 . 1.404(6) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.459(6) yes
C7 . S2 . 1.735(4) yes
S2 . C8 . 1.790(4) yes
C8 . C9 . 1.413(6) yes
C8 . C13 . 1.395(6) yes
C9 . C10 . 1.404(6) yes
C9 . C16 . 1.493(7) yes
C10 . C11 . 1.386(7) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.381(7) yes
C11 . C17 . 1.506(7) yes
C12 . C13 . 1.400(6) yes
C12 . H121 . 1.000 no
C13 . C18 . 1.495(7) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
S3 . C19 . 1.780(4) yes
C19 . C20 . 1.409(6) yes
C19 . C24 . 1.401(7) yes
C20 . C21 . 1.385(8) yes
C20 . C25 . 1.517(8) yes
C21 . C22 . 1.378(9) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.381(8) yes
C22 . C26 . 1.515(8) yes
C23 . C24 . 1.399(7) yes
C23 . H231 . 1.000 no
C24 . C27 . 1.495(7) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
P1 . C28 . 1.860(4) yes
P1 . C34 . 1.840(4) yes
P1 . C40 . 1.845(4) yes
C28 . C29 . 1.402(6) yes
C28 . C33 . 1.390(6) yes
C29 . C30 . 1.390(6) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.380(7) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.374(7) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.389(6) yes
C32 . H321 . 1.000 no
C33 . H331 . 1.000 no
C34 . C35 . 1.397(6) yes
C34 . C39 . 1.399(6) yes
C35 . C36 . 1.388(6) yes
C35 . H351 . 1.000 no
C36 . C37 . 1.386(7) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.371(7) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.397(6) yes
C38 . H381 . 1.000 no
C39 . H391 . 1.000 no
C40 . C41 . 1.389(6) yes
C40 . C45 . 1.398(6) yes
C41 . C42 . 1.398(6) yes
C41 . H411 . 1.000 no
C42 . C43 . 1.385(7) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.383(7) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.384(6) yes
C44 . H441 . 1.000 no
C45 . H451 . 1.000 no
P2 . C46 . 1.830(4) yes
P2 . C52 . 1.838(4) yes
P2 . C58 . 1.840(4) yes
C46 . C47 . 1.401(6) yes
C46 . C51 . 1.402(6) yes
C47 . C48 . 1.376(6) yes
C47 . H471 . 1.000 no
C48 . C49 . 1.379(7) yes
C48 . H481 . 1.000 no
C49 . C50 . 1.381(7) yes
C49 . H491 . 1.000 no
C50 . C51 . 1.389(7) yes
C50 . H501 . 1.000 no
C51 . H511 . 1.000 no
C52 . C53 . 1.402(6) yes
C52 . C57 . 1.384(6) yes
C53 . C54 . 1.393(6) yes
C53 . H531 . 1.000 no
C54 . C55 . 1.390(7) yes
C54 . H541 . 1.000 no
C55 . C56 . 1.388(7) yes
C55 . H551 . 1.000 no
C56 . C57 . 1.399(6) yes
C56 . H561 . 1.000 no
C57 . H571 . 1.000 no
C58 . C59 . 1.398(6) yes
C58 . C63 . 1.385(6) yes
C59 . C60 . 1.401(7) yes
C59 . H591 . 1.000 no
C60 . C61 . 1.379(8) yes
C60 . H601 . 1.000 no
C61 . C62 . 1.372(8) yes
C61 . H611 . 1.000 no
C62 . C63 . 1.399(7) yes
C62 . H621 . 1.000 no
C63 . H631 . 1.000 no
C64 . C65 . 1.518(11) yes
C64 . C69 . 1.532(12) yes
C64 . H641 . 1.000 no
C64 . H642 . 1.000 no
C65 . C66 . 1.514(10) yes
C65 . H651 . 1.000 no
C65 . H652 . 1.000 no
C66 . C67 . 1.524(10) yes
C66 . H661 . 1.000 no
C66 . H662 . 1.000 no
C67 . C68 . 1.522(11) yes
C67 . H671 . 1.000 no
C67 . H672 . 1.000 no
C68 . C69 . 1.537(11) yes
C68 . H681 . 1.000 no
C68 . H682 . 1.000 no
C69 . H691 . 1.000 no
C69 . H692 . 1.000 no
C84 . C85 . 1.560(16) yes
C84 . C89 . 1.511(16) yes
C84 . H841 . 1.000 no
C84 . H842 . 1.000 no
C85 . C86 . 1.510(17) yes
C85 . H851 . 1.000 no
C85 . H852 . 1.000 no
C86 . C87 . 1.538(16) yes
C86 . H861 . 1.000 no
C86 . H862 . 1.000 no
C87 . C88 . 1.522(16) yes
C87 . H871 . 1.000 no
C87 . H872 . 1.000 no
C88 . C89 . 1.514(16) yes
C88 . H881 . 1.000 no
C88 . H882 . 1.000 no
C89 . H891 . 1.000 no
C89 . H892 . 1.000 no
C70 . C71 . 1.527(19) yes
C70 . C75 . 1.521(18) yes
C70 . H701 . 1.000 no
C70 . H702 . 1.000 no
C71 . C72 . 1.490(18) yes
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C72 . C73 . 1.528(18) yes
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C73 . C74 . 1.523(18) yes
C73 . H731 . 0.999 no
C73 . H732 . 1.000 no
C74 . C75 . 1.512(18) yes
C74 . H741 . 0.999 no
C74 . H742 . 1.001 no
C75 . H751 . 1.000 no
C75 . H752 . 1.000 no
C90 . C91 . 1.489(15) yes
C90 . C95 . 1.512(17) yes
C90 . H901 . 1.000 no
C90 . H902 . 1.000 no
C91 . C92 . 1.503(16) yes
C91 . H911 . 1.000 no
C91 . H912 . 1.000 no
C92 . C93 . 1.468(15) yes
C92 . H921 . 1.000 no
C92 . H922 . 1.000 no
C93 . C94 . 1.584(16) yes
C93 . H931 . 1.000 no
C93 . H932 . 1.000 no
C94 . C95 . 1.539(16) yes
C94 . H941 . 1.000 no
C94 . H942 . 1.000 no
C95 . H951 . 1.000 no
C95 . H952 . 1.000 no
