#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006893.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_7006893
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
;
synthesis as described
;
_chemical_formula_moiety         ' C54 H66 P1 Ru1 S3 '
_chemical_formula_sum            'C54 H66 P Ru S3'
_chemical_formula_weight         943.36
_chemical_name_systematic
;
?
;
_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                94.6820(6)
_cell_angle_beta                 106.8104(6)
_cell_angle_gamma                110.8996(6)
_cell_formula_units_Z            2
_cell_length_a                   12.2271(2)
_cell_length_b                   12.4745(2)
_cell_length_c                   18.4853(2)
_cell_measurement_reflns_used    33343
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     2467.02(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.998
_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  0.025
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33343
_diffrn_reflns_theta_full        26.899
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_min         5.108
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' dark brown '
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_thermal_history
;
The material was crystallised at ambient temperature. A suitable crystal
was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
;
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9578
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.023997
_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:
2.05 -0.294 0.975 0.802E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0375
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0315
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9578
_reflns_number_total             11158
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b515244e.txt
_cod_data_source_block           ARC1185
_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        ' C54 H66 P1 Ru1 S3 '
_cod_database_code               7006893
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 0.557023(12) 0.989298(11) 0.286888(8) 0.0153 1.0000 Uani . . . . .
S1 S 0.58270(4) 1.16574(4) 0.34787(2) 0.0203 1.0000 Uani . . . . .
C1 C 0.45684(16) 1.20205(16) 0.29888(10) 0.0208 1.0000 Uani . . . . .
C2 C 0.34554(17) 1.11802(16) 0.24518(10) 0.0213 1.0000 Uani . . . . .
C3 C 0.24992(17) 1.15260(17) 0.20929(12) 0.0268 1.0000 Uani . . . . .
C4 C 0.2623(2) 1.26821(19) 0.22636(13) 0.0334 1.0000 Uani D U . . .
C5 C 0.3726(2) 1.34960(18) 0.28024(13) 0.0317 1.0000 Uani . . . . .
C6 C 0.47125(19) 1.31976(17) 0.31734(12) 0.0270 1.0000 Uani D U . . .
C7 C 0.32649(16) 0.99074(16) 0.22817(10) 0.0202 1.0000 Uani . . . . .
C8 C 0.20591(16) 0.90852(17) 0.16457(11) 0.0254 1.0000 Uani . . . . .
C9 C 0.1628(5) 1.3128(5) 0.1981(3) 0.0353(11) 0.525(11) Uiso D U P 1 1
C10 C 0.0364(5) 1.2362(5) 0.1998(4) 0.0489(15) 0.525(11) Uiso D U P 1 1
C59 C 0.1479(5) 1.2912(5) 0.1789(4) 0.0342(12) 0.475(11) Uiso D U P 1 2
C60 C 0.0693(6) 1.2853(6) 0.2345(4) 0.0477(15) 0.475(11) Uiso D U P 1 2
C11 C 0.5894(5) 1.4073(5) 0.3816(3) 0.0379(10) 0.653(7) Uiso D U P 2 1
C12 C 0.6029(4) 1.5324(4) 0.3919(3) 0.0543(11) 0.653(7) Uiso D U P 2 1
C61 C 0.5879(9) 1.4167(9) 0.3704(5) 0.0380(15) 0.347(7) Uiso D U P 2 2
C62 C 0.5653(7) 1.4539(7) 0.4458(4) 0.0498(18) 0.347(7) Uiso D U P 2 2
S2 S 0.62940(4) 1.03816(4) 0.18818(2) 0.0182 1.0000 Uani . . . . .
C13 C 0.52730(16) 1.09154(15) 0.12654(10) 0.0195 1.0000 Uani . . . . .
C14 C 0.41959(17) 1.01234(16) 0.06587(10) 0.0227 1.0000 Uani . . . . .
C15 C 0.34219(19) 1.05652(19) 0.01871(12) 0.0320 1.0000 Uani . . . . .
C16 C 0.3672(2) 1.1754(2) 0.02968(14) 0.0387 1.0000 Uani D U . . .
C17 C 0.4747(2) 1.25219(18) 0.08823(13) 0.0319 1.0000 Uani . . . . .
C18 C 0.55666(17) 1.21326(16) 0.13672(11) 0.0234 1.0000 Uani . . . . .
C19 C 0.38883(18) 0.88269(16) 0.05301(11) 0.0253 1.0000 Uani . . . . .
C20 C 0.2692(2) 0.80574(19) -0.01361(12) 0.0347 1.0000 Uani . . . . .
C21 C 0.2824(5) 1.2127(5) -0.0312(4) 0.0392(11) 0.539(15) Uiso D U P 3 1
C22 C 0.1463(5) 1.1620(6) -0.0216(5) 0.0519(15) 0.539(15) Uiso D U P 3 1
C71 C 0.2736(5) 1.2280(5) -0.0105(5) 0.0387(13) 0.461(15) Uiso D U P 3 2
C72 C 0.1445(5) 1.1405(6) -0.0508(5) 0.0455(16) 0.461(15) Uiso D U P 3 2
C23 C 0.67563(18) 1.29864(16) 0.19835(11) 0.0253 1.0000 Uani . . . . .
C24 C 0.6964(2) 1.42778(18) 0.20651(14) 0.0367 1.0000 Uani . . . . .
S3 S 0.48576(4) 0.80173(4) 0.30816(3) 0.0205 1.0000 Uani . . . . .
C25 C 0.32935(16) 0.71382(14) 0.24826(10) 0.0191 1.0000 Uani . . . . .
C26 C 0.30374(17) 0.65496(15) 0.17308(10) 0.0209 1.0000 Uani . . . . .
C27 C 0.17978(17) 0.58415(15) 0.12884(10) 0.0230 1.0000 Uani . . . . .
C28 C 0.08273(17) 0.56712(15) 0.15721(11) 0.0230 1.0000 Uani . . . . .
C29 C 0.11162(17) 0.62348(16) 0.23270(11) 0.0235 1.0000 Uani . . . . .
C30 C 0.23260(16) 0.69746(15) 0.27881(10) 0.0206 1.0000 Uani . . . . .
C31 C 0.40416(18) 0.65979(17) 0.13974(12) 0.0274 1.0000 Uani . . . . .
C32 C 0.4560(2) 0.5675(2) 0.16064(16) 0.0418 1.0000 Uani . . . . .
C33 C -0.05065(18) 0.49262(17) 0.10718(12) 0.0297 1.0000 Uani . . . . .
C34 C -0.1208(2) 0.5669(2) 0.07465(13) 0.0358 1.0000 Uani . . . . .
C35 C 0.25644(18) 0.75439(18) 0.36053(11) 0.0290 1.0000 Uani . . . . .
C36 C 0.2927(3) 0.6833(2) 0.41919(13) 0.0470 1.0000 Uani . . . . .
P1 P 0.74587(4) 1.00805(4) 0.36385(2) 0.0161 1.0000 Uani . . . . .
C37 C 0.82728(15) 0.94084(15) 0.31881(10) 0.0184 1.0000 Uani . . . . .
C38 C 0.95491(18) 0.99416(18) 0.33510(13) 0.0321 1.0000 Uani . . . . .
C39 C 1.01557(19) 0.9362(2) 0.30468(15) 0.0411 1.0000 Uani . . . . .
C40 C 0.94949(19) 0.82554(18) 0.25857(12) 0.0305 1.0000 Uani . . . . .
C41 C 0.82231(19) 0.77258(18) 0.24156(13) 0.0324 1.0000 Uani . . . . .
C42 C 0.76104(17) 0.83000(17) 0.27118(13) 0.0299 1.0000 Uani . . . . .
C43 C 0.73536(15) 0.93803(15) 0.44600(9) 0.0188 1.0000 Uani . . . . .
C44 C 0.78897(17) 0.85840(16) 0.46534(10) 0.0237 1.0000 Uani . . . . .
C45 C 0.77305(19) 0.80325(18) 0.52645(12) 0.0293 1.0000 Uani . . . . .
C46 C 0.70411(19) 0.82748(19) 0.56801(11) 0.0307 1.0000 Uani . . . . .
C47 C 0.65110(18) 0.90750(19) 0.54927(11) 0.0292 1.0000 Uani . . . . .
C48 C 0.66621(17) 0.96261(17) 0.48848(11) 0.0248 1.0000 Uani . . . . .
C49 C 0.86027(15) 1.15787(15) 0.40848(11) 0.0210 1.0000 Uani . . . . .
C50 C 0.91963(18) 1.19443(18) 0.48844(12) 0.0295 1.0000 Uani . . . . .
C51 C 1.0075(2) 1.3094(2) 0.52000(14) 0.0396 1.0000 Uani . . . . .
C52 C 1.0364(2) 1.38719(18) 0.47245(16) 0.0405 1.0000 Uani . . . . .
C53 C 0.9778(2) 1.35158(18) 0.39353(16) 0.0396 1.0000 Uani . . . . .
C54 C 0.88959(18) 1.23712(17) 0.36104(13) 0.0305 1.0000 Uani . . . . .
H1 H 0.333(2) 0.9616(19) 0.2750(13) 0.022(5) 1.0000 Uiso . . . . .
H2 H 0.394(2) 0.9855(19) 0.2100(12) 0.024(5) 1.0000 Uiso . . . . .
H31 H 0.1708 1.0931 0.1705 0.0342 1.0000 Uiso . . . . .
H51 H 0.3819 1.4325 0.2929 0.0437 1.0000 Uiso . . . . .
H81 H 0.2034 0.8272 0.1584 0.0297 1.0000 Uiso . . . . .
H82 H 0.1330 0.9088 0.1788 0.0297 1.0000 Uiso . . . . .
H83 H 0.2023 0.9357 0.1149 0.0297 1.0000 Uiso . . . . .
H91 H 0.1902 1.3917 0.2311 0.0424 0.5248 Uiso . . . 1 1
H92 H 0.1537 1.3208 0.1435 0.0424 0.5248 Uiso . . . 1 1
H101 H -0.0239 1.2729 0.1800 0.0587 0.5248 Uiso . . . 1 1
H102 H 0.0429 1.2278 0.2541 0.0587 0.5248 Uiso . . . 1 1
H103 H 0.0065 1.1570 0.1665 0.0587 0.5248 Uiso . . . 1 1
H591 H 0.1755 1.3703 0.1654 0.0411 0.4752 Uiso . . . 1 2
H592 H 0.0978 1.2297 0.1306 0.0411 0.4752 Uiso . . . 1 2
H601 H -0.0065 1.2994 0.2078 0.0572 0.4752 Uiso . . . 1 2
H602 H 0.1213 1.3467 0.2828 0.0572 0.4752 Uiso . . . 1 2
H603 H 0.0436 1.2061 0.2479 0.0572 0.4752 Uiso . . . 1 2
H111 H 0.5894 1.3816 0.4314 0.0455 0.6530 Uiso . . . 2 1
H112 H 0.6631 1.4044 0.3695 0.0455 0.6530 Uiso . . . 2 1
H121 H 0.6823 1.5821 0.4348 0.0652 0.6530 Uiso . . . 2 1
H122 H 0.5308 1.5379 0.4049 0.0652 0.6530 Uiso . . . 2 1
H123 H 0.6045 1.5607 0.3430 0.0652 0.6530 Uiso . . . 2 1
H611 H 0.6102 1.4852 0.3449 0.0456 0.3470 Uiso . . . 2 2
H612 H 0.6573 1.3891 0.3834 0.0456 0.3470 Uiso . . . 2 2
H621 H 0.6429 1.5189 0.4819 0.0598 0.3470 Uiso . . . 2 2
H622 H 0.4958 1.4812 0.4326 0.0598 0.3470 Uiso . . . 2 2
H623 H 0.5428 1.3852 0.4711 0.0598 0.3470 Uiso . . . 2 2
H151 H 0.2663 1.0010 -0.0244 0.0357 1.0000 Uiso . . . . .
H171 H 0.4939 1.3381 0.0959 0.0402 1.0000 Uiso . . . . .
H191 H 0.4597 0.8702 0.0426 0.0287 1.0000 Uiso . . . . .
H192 H 0.3808 0.8562 0.1015 0.0287 1.0000 Uiso . . . . .
H201 H 0.2576 0.7217 -0.0171 0.0365 1.0000 Uiso . . . . .
H202 H 0.2754 0.8296 -0.0631 0.0365 1.0000 Uiso . . . . .
H203 H 0.1965 0.8156 -0.0042 0.0365 1.0000 Uiso . . . . .
H211 H 0.3157 1.3002 -0.0230 0.0471 0.5393 Uiso . . . 3 1
H212 H 0.2762 1.1793 -0.0840 0.0471 0.5393 Uiso . . . 3 1
H221 H 0.0875 1.1847 -0.0608 0.0622 0.5393 Uiso . . . 3 1
H222 H 0.1537 1.1954 0.0315 0.0622 0.5393 Uiso . . . 3 1
H223 H 0.1141 1.0745 -0.0296 0.0622 0.5393 Uiso . . . 3 1
H711 H 0.2718 1.2855 0.0298 0.0465 0.4607 Uiso . . . 3 2
H712 H 0.3040 1.2697 -0.0492 0.0465 0.4607 Uiso . . . 3 2
H721 H 0.0905 1.1813 -0.0749 0.0545 0.4607 Uiso . . . 3 2
H722 H 0.1118 1.0985 -0.0128 0.0545 0.4607 Uiso . . . 3 2
H723 H 0.1440 1.0828 -0.0918 0.0545 0.4607 Uiso . . . 3 2
H231 H 0.7471 1.2901 0.1863 0.0304 1.0000 Uiso . . . . .
H232 H 0.6751 1.2764 0.2491 0.0304 1.0000 Uiso . . . . .
H241 H 0.7773 1.4762 0.2486 0.0428 1.0000 Uiso . . . . .
H242 H 0.6988 1.4527 0.1567 0.0428 1.0000 Uiso . . . . .
H243 H 0.6268 1.4390 0.2195 0.0428 1.0000 Uiso . . . . .
H271 H 0.1604 0.5443 0.0748 0.0261 1.0000 Uiso . . . . .
H291 H 0.0430 0.6103 0.2544 0.0284 1.0000 Uiso . . . . .
H311 H 0.4738 0.7392 0.1602 0.0337 1.0000 Uiso . . . . .
H312 H 0.3683 0.6465 0.0822 0.0337 1.0000 Uiso . . . . .
H321 H 0.5219 0.5740 0.1374 0.0570 1.0000 Uiso . . . . .
H322 H 0.4927 0.5803 0.2181 0.0570 1.0000 Uiso . . . . .
H323 H 0.3873 0.4875 0.1401 0.0570 1.0000 Uiso . . . . .
H331 H -0.0939 0.4441 0.1390 0.0317 1.0000 Uiso . . . . .
H332 H -0.0509 0.4399 0.0633 0.0317 1.0000 Uiso . . . . .
H341 H -0.2084 0.5146 0.0420 0.0408 1.0000 Uiso . . . . .
H342 H -0.1216 0.6196 0.1181 0.0408 1.0000 Uiso . . . . .
H343 H -0.0786 0.6154 0.0425 0.0408 1.0000 Uiso . . . . .
H351 H 0.3256 0.8339 0.3742 0.0336 1.0000 Uiso . . . . .
H352 H 0.1790 0.7623 0.3629 0.0336 1.0000 Uiso . . . . .
H361 H 0.3074 0.7242 0.4721 0.0548 1.0000 Uiso . . . . .
H362 H 0.3705 0.6753 0.4176 0.0548 1.0000 Uiso . . . . .
H363 H 0.2239 0.6037 0.4064 0.0548 1.0000 Uiso . . . . .
H381 H 1.0036 1.0743 0.3687 0.0361 1.0000 Uiso . . . . .
H391 H 1.1076 0.9753 0.3164 0.0473 1.0000 Uiso . . . . .
H401 H 0.9935 0.7838 0.2375 0.0398 1.0000 Uiso . . . . .
H411 H 0.7740 0.6925 0.2078 0.0388 1.0000 Uiso . . . . .
H421 H 0.6687 0.7914 0.2582 0.0348 1.0000 Uiso . . . . .
H441 H 0.8390 0.8406 0.4354 0.0288 1.0000 Uiso . . . . .
H451 H 0.8117 0.7460 0.5403 0.0361 1.0000 Uiso . . . . .
H461 H 0.6924 0.7874 0.6116 0.0362 1.0000 Uiso . . . . .
H471 H 0.6019 0.9255 0.5797 0.0358 1.0000 Uiso . . . . .
H481 H 0.6276 1.0200 0.4750 0.0304 1.0000 Uiso . . . . .
H501 H 0.8993 1.1384 0.5230 0.0326 1.0000 Uiso . . . . .
H511 H 1.0497 1.3356 0.5772 0.0424 1.0000 Uiso . . . . .
H521 H 1.0997 1.4692 0.4953 0.0440 1.0000 Uiso . . . . .
H531 H 0.9987 1.4081 0.3593 0.0448 1.0000 Uiso . . . . .
H541 H 0.8474 1.2120 0.3038 0.0339 1.0000 Uiso . . . . .
loop_
_atom_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 . S2 . 101.758(16) yes
S1 . Ru1 . S3 . 134.486(17) yes
S2 . Ru1 . S3 . 123.737(16) yes
S1 . Ru1 . P1 . 91.742(16) yes
S2 . Ru1 . P1 . 91.863(16) yes
S3 . Ru1 . P1 . 86.008(15) yes
Ru1 . S1 . C1 . 109.74(6) yes
S1 . C1 . C2 . 122.12(13) yes
S1 . C1 . C6 . 117.41(14) yes
C2 . C1 . C6 . 120.45(16) yes
C1 . C2 . C3 . 119.05(17) yes
C1 . C2 . C7 . 120.91(15) yes
C3 . C2 . C7 . 120.00(17) yes
C2 . C3 . C4 . 121.47(19) yes
C2 . C3 . H31 . 119.264 no
C4 . C3 . H31 . 119.264 no
C3 . C4 . C5 . 118.51(18) yes
C3 . C4 . C9 . 126.3(3) yes
C5 . C4 . C9 . 114.9(3) yes
C3 . C4 . C59 . 114.3(3) yes
C5 . C4 . C59 . 127.2(3) yes
C4 . C5 . C6 . 122.27(18) yes
C4 . C5 . H51 . 118.866 no
C6 . C5 . H51 . 118.866 no
C1 . C6 . C5 . 118.24(18) yes
C1 . C6 . C11 . 119.2(3) yes
C5 . C6 . C11 . 122.3(3) yes
C1 . C6 . C61 . 124.6(4) yes
C5 . C6 . C61 . 117.1(4) yes
C2 . C7 . C8 . 116.49(15) yes
C2 . C7 . H1 . 108.9(13) no
C8 . C7 . H1 . 109.6(13) no
C2 . C7 . H2 . 108.8(13) no
C8 . C7 . H2 . 104.7(13) no
H1 . C7 . H2 . 108.0(18) no
C7 . C8 . H81 . 109.467 no
C7 . C8 . H82 . 109.467 no
H81 . C8 . H82 . 109.476 no
C7 . C8 . H83 . 109.467 no
H81 . C8 . H83 . 109.476 no
H82 . C8 . H83 . 109.476 no
C4 . C9 . C10 . 115.2(4) yes
C4 . C9 . H91 . 108.029 no
C10 . C9 . H91 . 108.029 no
C4 . C9 . H92 . 108.029 no
C10 . C9 . H92 . 108.029 no
H91 . C9 . H92 . 109.467 no
C9 . C10 . H101 . 109.467 no
C9 . C10 . H102 . 109.467 no
H101 . C10 . H102 . 109.476 no
C9 . C10 . H103 . 109.467 no
H101 . C10 . H103 . 109.476 no
H102 . C10 . H103 . 109.476 no
C4 . C59 . C60 . 104.7(4) yes
C4 . C59 . H591 . 110.652 no
C60 . C59 . H591 . 110.652 no
C4 . C59 . H592 . 110.652 no
C60 . C59 . H592 . 110.652 no
H591 . C59 . H592 . 109.467 no
C59 . C60 . H601 . 109.467 no
C59 . C60 . H602 . 109.467 no
C59 . C60 . H603 . 109.466 no
H601 . C60 . H602 . 109.476 no
H601 . C60 . H603 . 109.476 no
H602 . C60 . H603 . 109.476 no
C6 . C11 . C12 . 115.6(4) yes
C6 . C11 . H111 . 107.912 no
C12 . C11 . H111 . 107.911 no
C6 . C11 . H112 . 107.912 no
C12 . C11 . H112 . 107.911 no
H111 . C11 . H112 . 109.467 no
C11 . C12 . H121 . 109.467 no
C11 . C12 . H122 . 109.467 no
H121 . C12 . H122 . 109.475 no
C11 . C12 . H123 . 109.467 no
H121 . C12 . H123 . 109.475 no
H122 . C12 . H123 . 109.476 no
C6 . C61 . C62 . 108.7(7) yes
C6 . C61 . H611 . 109.665 no
C62 . C61 . H611 . 109.665 no
C6 . C61 . H612 . 109.665 no
C62 . C61 . H612 . 109.665 no
H611 . C61 . H612 . 109.467 no
C61 . C62 . H621 . 109.467 no
C61 . C62 . H622 . 109.467 no
H621 . C62 . H622 . 109.476 no
C61 . C62 . H623 . 109.466 no
H621 . C62 . H623 . 109.475 no
H622 . C62 . H623 . 109.476 no
Ru1 . S2 . C13 . 107.54(6) yes
S2 . C13 . C14 . 120.04(13) yes
S2 . C13 . C18 . 119.85(13) yes
C14 . C13 . C18 . 120.07(16) yes
C13 . C14 . C15 . 118.72(17) yes
C13 . C14 . C19 . 120.70(16) yes
C15 . C14 . C19 . 120.58(17) yes
C14 . C15 . C16 . 121.94(19) yes
C14 . C15 . H151 . 119.029 no
C16 . C15 . H151 . 119.029 no
C15 . C16 . C17 . 118.65(19) yes
C15 . C16 . C21 . 116.2(3) yes
C17 . C16 . C21 . 124.6(3) yes
C15 . C16 . C71 . 124.4(3) yes
C17 . C16 . C71 . 116.3(3) yes
C16 . C17 . C18 . 122.01(19) yes
C16 . C17 . H171 . 118.994 no
C18 . C17 . H171 . 118.994 no
C13 . C18 . C17 . 118.54(17) yes
C13 . C18 . C23 . 120.21(16) yes
C17 . C18 . C23 . 121.24(17) yes
C14 . C19 . C20 . 115.94(17) yes
C14 . C19 . H191 . 107.831 no
C20 . C19 . H191 . 107.831 no
C14 . C19 . H192 . 107.831 no
C20 . C19 . H192 . 107.831 no
H191 . C19 . H192 . 109.467 no
C19 . C20 . H201 . 109.467 no
C19 . C20 . H202 . 109.467 no
H201 . C20 . H202 . 109.476 no
C19 . C20 . H203 . 109.467 no
H201 . C20 . H203 . 109.476 no
H202 . C20 . H203 . 109.476 no
C16 . C21 . C22 . 106.9(4) yes
C16 . C21 . H211 . 110.104 no
C22 . C21 . H211 . 110.104 no
C16 . C21 . H212 . 110.104 no
C22 . C21 . H212 . 110.104 no
H211 . C21 . H212 . 109.467 no
C21 . C22 . H221 . 109.467 no
C21 . C22 . H222 . 109.467 no
H221 . C22 . H222 . 109.476 no
C21 . C22 . H223 . 109.467 no
H221 . C22 . H223 . 109.476 no
H222 . C22 . H223 . 109.476 no
C16 . C71 . C72 . 114.5(5) yes
C16 . C71 . H711 . 108.198 no
C72 . C71 . H711 . 108.198 no
C16 . C71 . H712 . 108.198 no
C72 . C71 . H712 . 108.197 no
H711 . C71 . H712 . 109.467 no
C71 . C72 . H721 . 109.467 no
C71 . C72 . H722 . 109.467 no
C71 . C72 . H723 . 109.467 no
H721 . C72 . H722 . 109.476 no
H721 . C72 . H723 . 109.476 no
H722 . C72 . H723 . 109.476 no
C18 . C23 . C24 . 116.09(17) yes
C18 . C23 . H231 . 107.792 no
C24 . C23 . H231 . 107.793 no
C18 . C23 . H232 . 107.792 no
C24 . C23 . H232 . 107.792 no
H231 . C23 . H232 . 109.467 no
C23 . C24 . H241 . 109.467 no
C23 . C24 . H242 . 109.467 no
H241 . C24 . H242 . 109.476 no
C23 . C24 . H243 . 109.467 no
H241 . C24 . H243 . 109.476 no
H242 . C24 . H243 . 109.476 no
Ru1 . S3 . C25 . 113.36(6) yes
S3 . C25 . C26 . 120.16(13) yes
S3 . C25 . C30 . 119.16(13) yes
C26 . C25 . C30 . 120.54(15) yes
C25 . C26 . C27 . 118.21(16) yes
C25 . C26 . C31 . 123.13(16) yes
C27 . C26 . C31 . 118.58(16) yes
C26 . C27 . C28 . 122.44(16) yes
C26 . C27 . H271 . 118.782 no
C28 . C27 . H271 . 118.782 no
C27 . C28 . C29 . 117.95(16) yes
C27 . C28 . C33 . 121.12(17) yes
C29 . C28 . C33 . 120.90(17) yes
C28 . C29 . C30 . 122.27(17) yes
C28 . C29 . H291 . 118.864 no
C30 . C29 . H291 . 118.864 no
C25 . C30 . C29 . 118.53(16) yes
C25 . C30 . C35 . 122.41(16) yes
C29 . C30 . C35 . 119.03(16) yes
C26 . C31 . C32 . 112.37(16) yes
C26 . C31 . H311 . 108.742 no
C32 . C31 . H311 . 108.742 no
C26 . C31 . H312 . 108.742 no
C32 . C31 . H312 . 108.742 no
H311 . C31 . H312 . 109.467 no
C31 . C32 . H321 . 109.467 no
C31 . C32 . H322 . 109.467 no
H321 . C32 . H322 . 109.476 no
C31 . C32 . H323 . 109.467 no
H321 . C32 . H323 . 109.476 no
H322 . C32 . H323 . 109.476 no
C28 . C33 . C34 . 111.95(16) yes
C28 . C33 . H331 . 108.849 no
C34 . C33 . H331 . 108.849 no
C28 . C33 . H332 . 108.849 no
C34 . C33 . H332 . 108.849 no
H331 . C33 . H332 . 109.467 no
C33 . C34 . H341 . 109.467 no
C33 . C34 . H342 . 109.467 no
H341 . C34 . H342 . 109.476 no
C33 . C34 . H343 . 109.467 no
H341 . C34 . H343 . 109.476 no
H342 . C34 . H343 . 109.476 no
C30 . C35 . C36 . 112.40(18) yes
C30 . C35 . H351 . 108.736 no
C36 . C35 . H351 . 108.736 no
C30 . C35 . H352 . 108.736 no
C36 . C35 . H352 . 108.736 no
H351 . C35 . H352 . 109.467 no
C35 . C36 . H361 . 109.467 no
C35 . C36 . H362 . 109.466 no
H361 . C36 . H362 . 109.476 no
C35 . C36 . H363 . 109.467 no
H361 . C36 . H363 . 109.476 no
H362 . C36 . H363 . 109.476 no
Ru1 . P1 . C37 . 115.68(6) yes
Ru1 . P1 . C43 . 111.41(5) yes
C37 . P1 . C43 . 104.06(8) yes
Ru1 . P1 . C49 . 116.31(6) yes
C37 . P1 . C49 . 104.25(8) yes
C43 . P1 . C49 . 103.75(8) yes
P1 . C37 . C38 . 121.62(13) yes
P1 . C37 . C42 . 119.15(13) yes
C38 . C37 . C42 . 119.08(16) yes
C37 . C38 . C39 . 120.14(18) yes
C37 . C38 . H381 . 119.931 no
C39 . C38 . H381 . 119.930 no
C38 . C39 . C40 . 120.39(18) yes
C38 . C39 . H391 . 119.803 no
C40 . C39 . H391 . 119.803 no
C39 . C40 . C41 . 119.69(17) yes
C39 . C40 . H401 . 120.154 no
C41 . C40 . H401 . 120.154 no
C40 . C41 . C42 . 120.28(18) yes
C40 . C41 . H411 . 119.860 no
C42 . C41 . H411 . 119.860 no
C37 . C42 . C41 . 120.40(17) yes
C37 . C42 . H421 . 119.799 no
C41 . C42 . H421 . 119.799 no
P1 . C43 . C44 . 122.38(13) yes
P1 . C43 . C48 . 118.09(13) yes
C44 . C43 . C48 . 119.47(16) yes
C43 . C44 . C45 . 120.00(17) yes
C43 . C44 . H441 . 119.999 no
C45 . C44 . H441 . 119.999 no
C44 . C45 . C46 . 120.27(18) yes
C44 . C45 . H451 . 119.865 no
C46 . C45 . H451 . 119.865 no
C45 . C46 . C47 . 119.96(18) yes
C45 . C46 . H461 . 120.021 no
C47 . C46 . H461 . 120.021 no
C46 . C47 . C48 . 120.19(17) yes
C46 . C47 . H471 . 119.908 no
C48 . C47 . H471 . 119.907 no
C43 . C48 . C47 . 120.11(17) yes
C43 . C48 . H481 . 119.943 no
C47 . C48 . H481 . 119.943 no
P1 . C49 . C50 . 121.84(15) yes
P1 . C49 . C54 . 118.81(14) yes
C50 . C49 . C54 . 119.34(17) yes
C49 . C50 . C51 . 119.9(2) yes
C49 . C50 . H501 . 120.047 no
C51 . C50 . H501 . 120.047 no
C50 . C51 . C52 . 120.3(2) yes
C50 . C51 . H511 . 119.840 no
C52 . C51 . H511 . 119.840 no
C51 . C52 . C53 . 119.98(19) yes
C51 . C52 . H521 . 120.011 no
C53 . C52 . H521 . 120.010 no
C52 . C53 . C54 . 120.5(2) yes
C52 . C53 . H531 . 119.771 no
C54 . C53 . H531 . 119.771 no
C49 . C54 . C53 . 120.0(2) yes
C49 . C54 . H541 . 120.005 no
C53 . C54 . H541 . 120.005 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . S1 . 2.2607(4) yes
Ru1 . S2 . 2.2836(4) yes
Ru1 . S3 . 2.2983(4) yes
Ru1 . P1 . 2.2518(4) yes
S1 . C1 . 1.7753(18) yes
C1 . C2 . 1.402(3) yes
C1 . C6 . 1.415(3) yes
C2 . C3 . 1.397(2) yes
C2 . C7 . 1.512(2) yes
C3 . C4 . 1.395(3) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.387(3) yes
C4 . C9 . 1.491(5) yes
C4 . C59 . 1.557(6) yes
C5 . C6 . 1.395(3) yes
C5 . H51 . 1.000 no
C6 . C11 . 1.536(6) yes
C6 . C61 . 1.492(10) yes
C7 . C8 . 1.526(2) yes
C7 . H1 . 0.96(2) no
C7 . H2 . 1.00(2) no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . C10 . 1.511(7) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C59 . C60 . 1.587(8) yes
C59 . H591 . 1.000 no
C59 . H592 . 1.000 no
C60 . H601 . 1.000 no
C60 . H602 . 1.000 no
C60 . H603 . 1.000 no
C11 . C12 . 1.499(7) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C61 . C62 . 1.561(11) yes
C61 . H611 . 1.000 no
C61 . H612 . 1.000 no
C62 . H621 . 1.000 no
C62 . H622 . 1.000 no
C62 . H623 . 1.000 no
S2 . C13 . 1.7874(18) yes
C13 . C14 . 1.416(2) yes
C13 . C18 . 1.413(2) yes
C14 . C15 . 1.390(3) yes
C14 . C19 . 1.505(3) yes
C15 . C16 . 1.387(3) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.388(3) yes
C16 . C21 . 1.521(5) yes
C16 . C71 . 1.555(6) yes
C17 . C18 . 1.394(3) yes
C17 . H171 . 1.000 no
C18 . C23 . 1.512(3) yes
C19 . C20 . 1.530(3) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . C22 . 1.624(9) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C71 . C72 . 1.482(8) yes
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C72 . H723 . 1.000 no
C23 . C24 . 1.526(3) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
S3 . C25 . 1.7796(17) yes
C25 . C26 . 1.409(2) yes
C25 . C30 . 1.412(2) yes
C26 . C27 . 1.399(2) yes
C26 . C31 . 1.511(3) yes
C27 . C28 . 1.388(3) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.394(3) yes
C28 . C33 . 1.512(2) yes
C29 . C30 . 1.391(2) yes
C29 . H291 . 1.000 no
C30 . C35 . 1.515(3) yes
C31 . C32 . 1.526(3) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C32 . H323 . 1.000 no
C33 . C34 . 1.522(3) yes
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . C36 . 1.523(3) yes
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
P1 . C37 . 1.8297(17) yes
P1 . C43 . 1.8261(18) yes
P1 . C49 . 1.8291(18) yes
C37 . C38 . 1.387(2) yes
C37 . C42 . 1.390(3) yes
C38 . C39 . 1.395(3) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.378(3) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.380(3) yes
C40 . H401 . 1.000 no
C41 . C42 . 1.389(3) yes
C41 . H411 . 1.000 no
C42 . H421 . 1.000 no
C43 . C44 . 1.390(2) yes
C43 . C48 . 1.398(2) yes
C44 . C45 . 1.395(3) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.382(3) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.387(3) yes
C46 . H461 . 1.000 no
C47 . C48 . 1.387(3) yes
C47 . H471 . 1.000 no
C48 . H481 . 1.000 no
C49 . C50 . 1.397(3) yes
C49 . C54 . 1.395(3) yes
C50 . C51 . 1.398(3) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.383(4) yes
C51 . H511 . 1.000 no
C52 . C53 . 1.379(4) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.396(3) yes
C53 . H531 . 1.000 no
C54 . H541 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Ru1 C7 2.719(2) yes
Ru1 H2 2.06(2) yes
