#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/90/2229069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229069
loop_
_publ_author_name
'bin Shawkataly, Omar'
'Khan, Imthyaz Ahmed'
'Hafiz Malik, H. A.'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
_publ_section_title
;
 [μ-Bis(di-o-tolylphosphanyl)methane-1:2κ²P:P']nonacarbonyl-1κ³C,2κ³C,3κ³C-[diphenyl(phenylsulfanylmethyl)phosphane-3κP]-triangulo-triruthenium(0)
 dichloromethane 0.25-solvate
;
_journal_coeditor_code           HB5785
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m195
_journal_page_last               m196
_journal_paper_doi               10.1107/S160053681100081X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Ru3 (C29 H30 P2) (C19 H17 P S) (C O)9], 0.25C H2 Cl2'
_chemical_formula_moiety         'C57 H47 O9 P3 Ru3 S, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C57.25 H47.5 Cl0.5 O9 P3 Ru3 S'
_chemical_formula_weight         1325.36
_chemical_name_systematic
;
[μ-Bis(di-o-tolylphosphanyl)methane-
1:2κ²P:P']nonacarbonyl-
1κ³C,2κ³C,3κ³C-
[diphenyl(phenylsulfanylmethyl)phosphane-3κP]-triangulo-
triruthenium(0) dichloromethane 0.25-solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.069(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.022(2)
_cell_length_b                   28.576(6)
_cell_length_c                   18.454(4)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.41
_cell_volume                     5585(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39779
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         12798
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+2.1069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                8500
_reflns_number_total             12798
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5785.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C57.25 H47.50 Cl0.50 O9 P3 Ru3 S'
_cod_database_code               2229069
_cod_database_fobs_code          2229069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 -0.14245(3) 0.203379(11) 0.156805(15) 0.01570(8) Uani d . 1 . .
Ru Ru2 0.09910(3) 0.204897(11) 0.129353(15) 0.01651(8) Uani d . 1 . .
Ru Ru3 -0.01551(3) 0.117561(11) 0.141835(17) 0.01934(8) Uani d . 1 A .
S S1 -0.34596(12) 0.01710(4) 0.22273(7) 0.0368(3) Uani d . 1 . .
P P1 -0.16719(9) 0.28466(4) 0.13530(5) 0.0168(2) Uani d . 1 . .
P P2 0.12747(9) 0.28484(3) 0.15843(5) 0.0169(2) Uani d . 1 . .
P P3 -0.16771(10) 0.06123(4) 0.14285(6) 0.0209(2) Uani d . 1 . .
O O1 -0.3047(3) 0.18309(10) -0.00412(14) 0.0258(6) Uani d . 1 . .
O O2 -0.3753(3) 0.17910(10) 0.20596(15) 0.0274(7) Uani d . 1 . .
O O3 0.0073(2) 0.20921(10) 0.32350(14) 0.0266(7) Uani d . 1 . .
O O4 0.2607(3) 0.17983(10) 0.28865(14) 0.0288(7) Uani d . 1 . .
O O5 0.3265(3) 0.17506(11) 0.07823(16) 0.0358(8) Uani d . 1 . .
O O6 -0.0517(2) 0.22118(10) -0.03527(14) 0.0251(6) Uani d . 1 . .
O O7 -0.1001(3) 0.11920(10) -0.03116(15) 0.0311(7) Uani d . 1 A .
O O8 0.2027(3) 0.05687(14) 0.1291(2) 0.0571(10) Uani d . 1 A .
O O9 0.0685(3) 0.10898(10) 0.31393(16) 0.0409(8) Uani d . 1 A .
C C1 -0.2515(3) 0.29940(13) 0.03786(19) 0.0174(8) Uani d . 1 . .
C C2 -0.1848(4) 0.31381(14) -0.0127(2) 0.0243(9) Uani d . 1 . .
H H2A -0.0973 0.3161 0.0038 0.029 Uiso calc R 1 . .
C C3 -0.2464(4) 0.32457(16) -0.0863(2) 0.0330(11) Uani d . 1 . .
H H3A -0.2002 0.3338 -0.1191 0.040 Uiso calc R 1 . .
C C4 -0.3756(4) 0.32185(16) -0.1116(2) 0.0349(11) Uani d . 1 . .
H H4A -0.4174 0.3302 -0.1609 0.042 Uiso calc R 1 . .
C C5 -0.4422(4) 0.30662(14) -0.0634(2) 0.0282(10) Uani d . 1 . .
H H5A -0.5296 0.3044 -0.0811 0.034 Uiso calc R 1 . .
C C6 -0.3832(3) 0.29441(14) 0.0110(2) 0.0203(8) Uani d . 1 . .
C C7 -0.2427(3) 0.31845(14) 0.1965(2) 0.0194(8) Uani d . 1 . .
C C8 -0.2342(3) 0.29804(14) 0.2660(2) 0.0213(9) Uani d . 1 . .
H H8A -0.1986 0.2684 0.2761 0.026 Uiso calc R 1 . .
C C9 -0.2771(4) 0.32042(15) 0.3208(2) 0.0251(9) Uani d . 1 . .
H H9A -0.2676 0.3065 0.3676 0.030 Uiso calc R 1 . .
C C10 -0.3339(4) 0.36350(16) 0.3049(2) 0.0323(11) Uani d . 1 . .
H H10A -0.3658 0.3785 0.3405 0.039 Uiso calc R 1 . .
C C11 -0.3436(4) 0.38439(15) 0.2366(2) 0.0293(10) Uani d . 1 . .
H H11A -0.3829 0.4134 0.2267 0.035 Uiso calc R 1 . .
C C12 -0.2963(4) 0.36350(14) 0.1813(2) 0.0244(9) Uani d . 1 . .
C C13 -0.0186(3) 0.31861(13) 0.1525(2) 0.0230(9) Uani d . 1 . .
H H13A -0.0288 0.3414 0.1123 0.028 Uiso calc R 1 . .
H H13B -0.0068 0.3358 0.1993 0.028 Uiso calc R 1 . .
C C14 0.1976(4) 0.32245(14) 0.0999(2) 0.0233(9) Uani d . 1 . .
C C15 0.1957(3) 0.30541(15) 0.0289(2) 0.0229(9) Uani d . 1 . .
H H15A 0.1674 0.2750 0.0161 0.028 Uiso calc R 1 . .
C C16 0.2342(4) 0.33195(16) -0.0233(2) 0.0319(11) Uani d . 1 . .
H H16A 0.2295 0.3201 -0.0709 0.038 Uiso calc R 1 . .
C C17 0.2792(5) 0.37592(18) -0.0034(3) 0.0474(14) Uani d . 1 . .
H H17A 0.3068 0.3941 -0.0375 0.057 Uiso calc R 1 . .
C C18 0.2841(5) 0.39359(18) 0.0663(3) 0.0490(14) Uani d . 1 . .
H H18A 0.3168 0.4234 0.0786 0.059 Uiso calc R 1 . .
C C19 0.2417(4) 0.36852(15) 0.1195(2) 0.0319(10) Uani d . 1 . .
C C20 0.2198(3) 0.29290(13) 0.25651(19) 0.0175(8) Uani d . 1 . .
C C21 0.1587(4) 0.29948(13) 0.3124(2) 0.0203(8) Uani d . 1 . .
H H21A 0.0710 0.3009 0.2989 0.024 Uiso calc R 1 . .
C C22 0.2255(4) 0.30390(13) 0.3873(2) 0.0242(9) Uani d . 1 . .
H H22A 0.1831 0.3081 0.4239 0.029 Uiso calc R 1 . .
C C23 0.3561(4) 0.30198(14) 0.4075(2) 0.0260(10) Uani d . 1 . .
H H23A 0.4022 0.3064 0.4574 0.031 Uiso calc R 1 . .
C C24 0.4167(4) 0.29364(14) 0.3536(2) 0.0233(9) Uani d . 1 . .
H H24A 0.5044 0.2917 0.3680 0.028 Uiso calc R 1 . .
C C25 0.3519(3) 0.28793(13) 0.2774(2) 0.0198(8) Uani d . 1 . .
C C26 -0.4634(4) 0.27819(15) 0.0604(2) 0.0263(10) Uani d . 1 . .
H H26A -0.5421 0.2662 0.0294 0.039 Uiso calc R 1 . .
H H26B -0.4794 0.3040 0.0897 0.039 Uiso calc R 1 . .
H H26C -0.4198 0.2540 0.0936 0.039 Uiso calc R 1 . .
C C27 -0.3046(4) 0.39113(15) 0.1106(2) 0.0313(10) Uani d . 1 . .
H H27A -0.3243 0.4231 0.1184 0.047 Uiso calc R 1 . .
H H27B -0.3697 0.3782 0.0697 0.047 Uiso calc R 1 . .
H H27C -0.2252 0.3897 0.0988 0.047 Uiso calc R 1 . .
C C28 0.2465(5) 0.39181(16) 0.1941(3) 0.0437(13) Uani d . 1 . .
H H28A 0.2626 0.4247 0.1909 0.065 Uiso calc R 1 . .
H H28B 0.3128 0.3780 0.2334 0.065 Uiso calc R 1 . .
H H28C 0.1672 0.3875 0.2053 0.065 Uiso calc R 1 . .
C C29 0.4268(4) 0.27706(16) 0.2230(2) 0.0300(10) Uani d . 1 . .
H H29A 0.5022 0.2605 0.2488 0.045 Uiso calc R 1 . .
H H29B 0.4491 0.3057 0.2027 0.045 Uiso calc R 1 . .
H H29C 0.3772 0.2580 0.1828 0.045 Uiso calc R 1 . .
C C30 -0.2357(4) 0.06438(14) 0.2232(2) 0.0249(9) Uani d . 1 A .
H H30A -0.1680 0.0632 0.2698 0.030 Uiso calc R 1 . .
H H30B -0.2789 0.0941 0.2218 0.030 Uiso calc R 1 . .
C C31A -0.3953(4) 0.03194(16) 0.3037(2) 0.030(5) Uani d PGU 0.53(4) A 1
C C32A -0.5173(9) 0.0494(7) 0.2898(3) 0.052(4) Uani d PGU 0.53(4) A 1
H H32A -0.5660 0.0542 0.2405 0.063 Uiso calc PR 0.53(4) A 1
C C33A -0.5664(6) 0.0597(9) 0.3497(5) 0.065(4) Uani d PGU 0.53(4) A 1
H H33A -0.6480 0.0714 0.3405 0.078 Uiso calc PR 0.53(4) A 1
C C34A -0.4935(6) 0.0526(5) 0.4234(4) 0.063(4) Uani d PGU 0.53(4) A 1
H H34A -0.5264 0.0595 0.4635 0.076 Uiso calc PR 0.53(4) A 1
C C35A -0.3715(10) 0.03513(18) 0.43726(15) 0.046(4) Uani d PGU 0.53(4) A 1
H H35A -0.3228 0.0303 0.4866 0.056 Uiso calc PR 0.53(4) A 1
C C36A -0.3224(7) 0.0248(3) 0.3774(3) 0.035(3) Uani d PGU 0.53(4) A 1
H H36A -0.2408 0.0131 0.3866 0.042 Uiso calc PR 0.53(4) A 1
C C31B -0.4008(4) 0.02967(18) 0.30122(19) 0.033(6) Uani d PGU 0.47(4) A 2
C C32B -0.5287(3) 0.0312(7) 0.2968(4) 0.058(4) Uani d PGU 0.47(4) A 2
H H32B -0.5885 0.0287 0.2502 0.069 Uiso calc PR 0.47(4) A 2
C C33B -0.5671(6) 0.0365(9) 0.3620(6) 0.065(4) Uani d PGU 0.47(4) A 2
H H33B -0.6527 0.0375 0.3590 0.078 Uiso calc PR 0.47(4) A 2
C C34B -0.4777(10) 0.0402(5) 0.4316(4) 0.058(4) Uani d PGU 0.47(4) A 2
H H34B -0.5035 0.0437 0.4752 0.070 Uiso calc PR 0.47(4) A 2
C C35B -0.3498(9) 0.0387(3) 0.43603(19) 0.060(5) Uani d PGU 0.47(4) A 2
H H35B -0.2900 0.0412 0.4826 0.072 Uiso calc PR 0.47(4) A 2
C C36B -0.3114(4) 0.0334(4) 0.3708(4) 0.053(4) Uani d PGU 0.47(4) A 2
H H36B -0.2258 0.0324 0.3738 0.063 Uiso calc PR 0.47(4) A 2
C C37 -0.1059(4) 0.00157(14) 0.1538(2) 0.0248(9) Uani d . 1 A .
C C38 0.0052(5) -0.00675(16) 0.2102(3) 0.0411(12) Uani d . 1 . .
H H38A 0.0448 0.0180 0.2403 0.049 Uiso calc R 1 A .
C C39 0.0580(5) -0.05091(16) 0.2224(3) 0.0457(13) Uani d . 1 A .
H H39A 0.1307 -0.0559 0.2616 0.055 Uiso calc R 1 . .
C C40 0.0030(5) -0.08741(16) 0.1765(3) 0.0384(12) Uani d . 1 . .
H H40A 0.0404 -0.1169 0.1827 0.046 Uiso calc R 1 A .
C C41 -0.1074(5) -0.07998(16) 0.1217(3) 0.0382(11) Uani d . 1 A .
H H41A -0.1461 -0.1049 0.0917 0.046 Uiso calc R 1 . .
C C42 -0.1626(4) -0.03638(14) 0.1100(2) 0.0311(10) Uani d . 1 . .
H H42A -0.2382 -0.0323 0.0726 0.037 Uiso calc R 1 A .
C C43 -0.3036(4) 0.06080(13) 0.0597(2) 0.0221(9) Uani d . 1 A .
C C44 -0.2919(4) 0.04285(14) -0.0075(2) 0.0280(10) Uani d . 1 . .
H H44A -0.2155 0.0300 -0.0097 0.034 Uiso calc R 1 A .
C C45 -0.3939(4) 0.04392(15) -0.0721(2) 0.0336(11) Uani d . 1 A .
H H45A -0.3865 0.0304 -0.1165 0.040 Uiso calc R 1 . .
C C46 -0.5057(4) 0.06497(15) -0.0703(2) 0.0347(11) Uani d . 1 . .
H H46A -0.5732 0.0663 -0.1137 0.042 Uiso calc R 1 A .
C C47 -0.5163(4) 0.08400(15) -0.0035(3) 0.0346(11) Uani d . 1 A .
H H47A -0.5913 0.0984 -0.0021 0.041 Uiso calc R 1 . .
C C48 -0.4170(4) 0.08181(14) 0.0613(2) 0.0276(10) Uani d . 1 . .
H H48A -0.4258 0.0944 0.1061 0.033 Uiso calc R 1 A .
C C49 -0.2362(3) 0.18993(13) 0.0545(2) 0.0190(8) Uani d . 1 . .
C C50 -0.2871(4) 0.18831(13) 0.1871(2) 0.0205(9) Uani d . 1 . .
C C51 -0.0414(3) 0.20681(14) 0.2606(2) 0.0198(8) Uani d . 1 . .
C C52 0.1944(3) 0.18872(13) 0.2310(2) 0.0200(8) Uani d . 1 . .
C C53 0.2411(4) 0.18684(15) 0.0974(2) 0.0250(9) Uani d . 1 . .
C C54 -0.0023(3) 0.21497(13) 0.0274(2) 0.0199(8) Uani d . 1 . .
C C55 -0.0706(4) 0.12134(14) 0.0332(2) 0.0238(9) Uani d . 1 . .
C C56 0.1201(4) 0.07923(17) 0.1345(3) 0.0364(11) Uani d . 1 . .
C C57 0.0378(4) 0.11576(14) 0.2504(2) 0.0287(10) Uani d . 1 . .
Cl Cl1 0.0339(6) 0.0158(2) 0.4242(3) 0.0608(15) Uiso d P 0.25 . .
Cl Cl2 -0.0173(6) 0.0494(2) 0.5618(3) 0.0599(15) Uiso d P 0.25 . .
C C58 -0.0061(18) 0.0667(6) 0.4726(10) 0.036(4) Uiso d P 0.25 . .
H H58A 0.0585 0.0905 0.4781 0.043 Uiso calc PR 0.25 . .
H H58B -0.0859 0.0798 0.4434 0.043 Uiso calc PR 0.25 . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C50 Ru1 C49 . . 88.68(16) ?
C50 Ru1 C51 . . 91.17(15) ?
C49 Ru1 C51 . . 171.19(16) ?
C50 Ru1 P1 . . 101.97(12) ?
C49 Ru1 P1 . . 91.48(12) ?
C51 Ru1 P1 . . 97.16(12) ?
C50 Ru1 Ru2 . . 165.71(11) ?
C49 Ru1 Ru2 . . 95.92(11) ?
C51 Ru1 Ru2 . . 82.22(11) ?
P1 Ru1 Ru2 . . 91.45(3) ?
C50 Ru1 Ru3 . . 107.98(12) ?
C49 Ru1 Ru3 . . 83.03(11) ?
C51 Ru1 Ru3 . . 88.64(11) ?
P1 Ru1 Ru3 . . 149.37(3) ?
Ru2 Ru1 Ru3 . . 59.434(13) ?
C53 Ru2 C54 . . 92.46(16) ?
C53 Ru2 C52 . . 87.91(16) ?
C54 Ru2 C52 . . 174.47(16) ?
C53 Ru2 P2 . . 105.51(13) ?
C54 Ru2 P2 . . 94.73(11) ?
C52 Ru2 P2 . . 90.49(12) ?
C53 Ru2 Ru3 . . 102.18(13) ?
C54 Ru2 Ru3 . . 93.42(11) ?
C52 Ru2 Ru3 . . 81.11(11) ?
P2 Ru2 Ru3 . . 150.71(3) ?
C53 Ru2 Ru1 . . 161.38(12) ?
C54 Ru2 Ru1 . . 81.79(11) ?
C52 Ru2 Ru1 . . 96.15(11) ?
P2 Ru2 Ru1 . . 92.65(3) ?
Ru3 Ru2 Ru1 . . 60.801(13) ?
C56 Ru3 C57 . . 92.27(19) ?
C56 Ru3 C55 . . 89.19(18) ?
C57 Ru3 C55 . . 178.22(17) ?
C56 Ru3 P3 . . 100.71(15) ?
C57 Ru3 P3 . . 89.20(13) ?
C55 Ru3 P3 . . 91.53(12) ?
C56 Ru3 Ru2 . . 97.21(15) ?
C57 Ru3 Ru2 . . 95.37(12) ?
C55 Ru3 Ru2 . . 83.43(12) ?
P3 Ru3 Ru2 . . 161.31(3) ?
C56 Ru3 Ru1 . . 156.64(14) ?
C57 Ru3 Ru1 . . 86.51(13) ?
C55 Ru3 Ru1 . . 91.75(12) ?
P3 Ru3 Ru1 . . 102.60(3) ?
Ru2 Ru3 Ru1 . . 59.765(17) ?
C31B S1 C30 . . 103.1(2) ?
C31A S1 C30 . . 100.3(2) ?
C1 P1 C7 . . 106.70(17) ?
C1 P1 C13 . . 103.41(18) ?
C7 P1 C13 . . 98.52(17) ?
C1 P1 Ru1 . . 113.30(12) ?
C7 P1 Ru1 . . 117.52(13) ?
C13 P1 Ru1 . . 115.52(13) ?
C20 P2 C14 . . 107.36(17) ?
C20 P2 C13 . . 103.26(17) ?
C14 P2 C13 . . 99.22(18) ?
C20 P2 Ru2 . . 110.56(12) ?
C14 P2 Ru2 . . 119.04(14) ?
C13 P2 Ru2 . . 115.75(13) ?
C43 P3 C37 . . 106.34(18) ?
C43 P3 C30 . . 104.83(19) ?
C37 P3 C30 . . 100.34(18) ?
C43 P3 Ru3 . . 115.05(13) ?
C37 P3 Ru3 . . 113.48(14) ?
C30 P3 Ru3 . . 115.32(13) ?
C2 C1 C6 . . 118.5(3) ?
C2 C1 P1 . . 120.3(3) ?
C6 C1 P1 . . 121.1(3) ?
C3 C2 C1 . . 121.1(4) ?
C3 C2 H2A . . 119.4 ?
C1 C2 H2A . . 119.4 ?
C4 C3 C2 . . 120.5(4) ?
C4 C3 H3A . . 119.8 ?
C2 C3 H3A . . 119.8 ?
C5 C4 C3 . . 119.2(4) ?
C5 C4 H4A . . 120.4 ?
C3 C4 H4A . . 120.4 ?
C4 C5 C6 . . 122.1(4) ?
C4 C5 H5A . . 118.9 ?
C6 C5 H5A . . 118.9 ?
C5 C6 C1 . . 118.5(4) ?
C5 C6 C26 . . 118.8(3) ?
C1 C6 C26 . . 122.6(3) ?
C8 C7 C12 . . 118.9(4) ?
C8 C7 P1 . . 114.7(3) ?
C12 C7 P1 . . 126.1(3) ?
C9 C8 C7 . . 122.1(4) ?
C9 C8 H8A . . 119.0 ?
C7 C8 H8A . . 119.0 ?
C10 C9 C8 . . 119.1(4) ?
C10 C9 H9A . . 120.5 ?
C8 C9 H9A . . 120.5 ?
C11 C10 C9 . . 120.0(4) ?
C11 C10 H10A . . 120.0 ?
C9 C10 H10A . . 120.0 ?
C10 C11 C12 . . 122.3(4) ?
C10 C11 H11A . . 118.9 ?
C12 C11 H11A . . 118.9 ?
C11 C12 C7 . . 117.6(4) ?
C11 C12 C27 . . 117.5(4) ?
C7 C12 C27 . . 124.9(4) ?
P2 C13 P1 . . 116.7(2) ?
P2 C13 H13A . . 108.1 ?
P1 C13 H13A . . 108.1 ?
P2 C13 H13B . . 108.1 ?
P1 C13 H13B . . 108.1 ?
H13A C13 H13B . . 107.3 ?
C15 C14 C19 . . 118.8(4) ?
C15 C14 P2 . . 116.7(3) ?
C19 C14 P2 . . 124.3(3) ?
C16 C15 C14 . . 122.4(4) ?
C16 C15 H15A . . 118.8 ?
C14 C15 H15A . . 118.8 ?
C17 C16 C15 . . 118.5(4) ?
C17 C16 H16A . . 120.7 ?
C15 C16 H16A . . 120.7 ?
C16 C17 C18 . . 120.6(5) ?
C16 C17 H17A . . 119.7 ?
C18 C17 H17A . . 119.7 ?
C17 C18 C19 . . 122.5(5) ?
C17 C18 H18A . . 118.7 ?
C19 C18 H18A . . 118.7 ?
C18 C19 C14 . . 117.0(4) ?
C18 C19 C28 . . 118.6(4) ?
C14 C19 C28 . . 124.3(4) ?
C21 C20 C25 . . 119.2(3) ?
C21 C20 P2 . . 119.9(3) ?
C25 C20 P2 . . 120.6(3) ?
C22 C21 C20 . . 121.3(4) ?
C22 C21 H21A . . 119.3 ?
C20 C21 H21A . . 119.3 ?
C21 C22 C23 . . 119.5(4) ?
C21 C22 H22A . . 120.2 ?
C23 C22 H22A . . 120.2 ?
C24 C23 C22 . . 119.6(3) ?
C24 C23 H23A . . 120.2 ?
C22 C23 H23A . . 120.2 ?
C23 C24 C25 . . 122.4(4) ?
C23 C24 H24A . . 118.8 ?
C25 C24 H24A . . 118.8 ?
C24 C25 C20 . . 117.7(3) ?
C24 C25 C29 . . 118.3(3) ?
C20 C25 C29 . . 123.9(3) ?
C6 C26 H26A . . 109.5 ?
C6 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C6 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C12 C27 H27A . . 109.5 ?
C12 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C12 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C19 C28 H28A . . 109.5 ?
C19 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C19 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C25 C29 H29A . . 109.5 ?
C25 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C25 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
S1 C30 P3 . . 112.4(2) ?
S1 C30 H30A . . 109.1 ?
P3 C30 H30A . . 109.1 ?
S1 C30 H30B . . 109.1 ?
P3 C30 H30B . . 109.1 ?
H30A C30 H30B . . 107.9 ?
C32A C31A C36A . . 120.0 ?
C32A C31A S1 . . 115.9(3) ?
C36A C31A S1 . . 124.0(4) ?
C31A C32A C33A . . 120.0 ?
C31A C32A H32A . . 120.0 ?
C33A C32A H32A . . 120.0 ?
C34A C33A C32A . . 120.0 ?
C34A C33A H33A . . 120.0 ?
C32A C33A H33A . . 120.0 ?
C35A C34A C33A . . 120.0 ?
C35A C34A H34A . . 120.0 ?
C33A C34A H34A . . 120.0 ?
C34A C35A C36A . . 120.0 ?
C34A C35A H35A . . 120.0 ?
C36A C35A H35A . . 120.0 ?
C35A C36A C31A . . 120.0 ?
C35A C36A H36A . . 120.0 ?
C31A C36A H36A . . 120.0 ?
C32B C31B C36B . . 120.0 ?
C32B C31B S1 . . 122.2(3) ?
C36B C31B S1 . . 117.4(3) ?
C31B C32B C33B . . 120.0 ?
C31B C32B H32B . . 120.0 ?
C33B C32B H32B . . 120.0 ?
C34B C33B C32B . . 120.0 ?
C34B C33B H33B . . 120.0 ?
C32B C33B H33B . . 120.0 ?
C33B C34B C35B . . 120.0 ?
C33B C34B H34B . . 120.0 ?
C35B C34B H34B . . 120.0 ?
C34B C35B C36B . . 120.0 ?
C34B C35B H35B . . 120.0 ?
C36B C35B H35B . . 120.0 ?
C35B C36B C31B . . 120.0 ?
C35B C36B H36B . . 120.0 ?
C31B C36B H36B . . 120.0 ?
C38 C37 C42 . . 117.5(4) ?
C38 C37 P3 . . 117.8(3) ?
C42 C37 P3 . . 124.7(3) ?
C39 C38 C37 . . 121.5(4) ?
C39 C38 H38A . . 119.2 ?
C37 C38 H38A . . 119.2 ?
C40 C39 C38 . . 119.9(4) ?
C40 C39 H39A . . 120.1 ?
C38 C39 H39A . . 120.1 ?
C41 C40 C39 . . 119.3(4) ?
C41 C40 H40A . . 120.4 ?
C39 C40 H40A . . 120.4 ?
C40 C41 C42 . . 121.4(4) ?
C40 C41 H41A . . 119.3 ?
C42 C41 H41A . . 119.3 ?
C41 C42 C37 . . 120.3(4) ?
C41 C42 H42A . . 119.8 ?
C37 C42 H42A . . 119.8 ?
C44 C43 C48 . . 119.1(4) ?
C44 C43 P3 . . 119.9(3) ?
C48 C43 P3 . . 120.8(3) ?
C43 C44 C45 . . 120.4(4) ?
C43 C44 H44A . . 119.8 ?
C45 C44 H44A . . 119.8 ?
C46 C45 C44 . . 120.3(4) ?
C46 C45 H45A . . 119.9 ?
C44 C45 H45A . . 119.9 ?
C45 C46 C47 . . 119.3(4) ?
C45 C46 H46A . . 120.4 ?
C47 C46 H46A . . 120.4 ?
C48 C47 C46 . . 120.8(4) ?
C48 C47 H47A . . 119.6 ?
C46 C47 H47A . . 119.6 ?
C47 C48 C43 . . 120.1(4) ?
C47 C48 H48A . . 120.0 ?
C43 C48 H48A . . 120.0 ?
O1 C49 Ru1 . . 172.0(3) ?
O2 C50 Ru1 . . 179.7(4) ?
O3 C51 Ru1 . . 173.3(3) ?
O4 C52 Ru2 . . 173.4(3) ?
O5 C53 Ru2 . . 178.7(4) ?
O6 C54 Ru2 . . 173.2(3) ?
O7 C55 Ru3 . . 173.5(3) ?
O8 C56 Ru3 . . 178.4(5) ?
O9 C57 Ru3 . . 171.8(4) ?
C58 Cl1 Cl2 . 3_556 132.1(7) ?
C58 Cl2 Cl1 . 3_556 116.0(7) ?
Cl2 C58 Cl1 . . 108.9(10) ?
Cl2 C58 H58A . . 109.9 ?
Cl1 C58 H58A . . 109.9 ?
Cl2 C58 H58B . . 109.9 ?
Cl1 C58 H58B . . 109.9 ?
H58A C58 H58B . . 108.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C50 . 1.880(4) ?
Ru1 C49 . 1.924(4) ?
Ru1 C51 . 1.933(4) ?
Ru1 P1 . 2.3594(11) y
Ru1 Ru2 . 2.8449(7) ?
Ru1 Ru3 . 2.8744(6) ?
Ru2 C53 . 1.891(5) ?
Ru2 C54 . 1.925(4) ?
Ru2 C52 . 1.936(4) ?
Ru2 P2 . 2.3476(11) y
Ru2 Ru3 . 2.8352(6) ?
Ru3 C56 . 1.888(5) ?
Ru3 C57 . 1.926(4) ?
Ru3 C55 . 1.931(4) ?
Ru3 P3 . 2.3289(12) y
S1 C31B . 1.754(3) ?
S1 C31A . 1.777(3) ?
S1 C30 . 1.816(4) ?
P1 C1 . 1.830(3) ?
P1 C7 . 1.849(4) ?
P1 C13 . 1.854(4) ?
P2 C20 . 1.829(3) ?
P2 C14 . 1.839(4) ?
P2 C13 . 1.854(4) ?
P3 C43 . 1.824(4) ?
P3 C37 . 1.826(4) ?
P3 C30 . 1.840(4) ?
O1 C49 . 1.151(4) ?
O2 C50 . 1.149(5) ?
O3 C51 . 1.139(4) ?
O4 C52 . 1.139(4) ?
O5 C53 . 1.144(5) ?
O6 C54 . 1.148(4) ?
O7 C55 . 1.142(5) ?
O8 C56 . 1.140(5) ?
O9 C57 . 1.143(5) ?
C1 C2 . 1.401(5) ?
C1 C6 . 1.405(5) ?
C2 C3 . 1.374(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.373(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.372(6) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.392(5) ?
C5 H5A . 0.9300 ?
C6 C26 . 1.508(5) ?
C7 C8 . 1.389(5) ?
C7 C12 . 1.412(5) ?
C8 C9 . 1.385(5) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.376(6) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.372(6) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.402(6) ?
C11 H11A . 0.9300 ?
C12 C27 . 1.505(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.392(5) ?
C14 C19 . 1.415(6) ?
C15 C16 . 1.381(5) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.363(6) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.368(7) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.397(6) ?
C18 H18A . 0.9300 ?
C19 C28 . 1.517(6) ?
C20 C21 . 1.392(5) ?
C20 C25 . 1.406(5) ?
C21 C22 . 1.381(5) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.384(5) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.364(6) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.399(5) ?
C24 H24A . 0.9300 ?
C25 C29 . 1.498(5) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31A C32A . 1.3900 ?
C31A C36A . 1.3900 ?
C32A C33A . 1.3900 ?
C32A H32A . 0.9300 ?
C33A C34A . 1.3900 ?
C33A H33A . 0.9300 ?
C34A C35A . 1.3900 ?
C34A H34A . 0.9300 ?
C35A C36A . 1.3900 ?
C35A H35A . 0.9300 ?
C36A H36A . 0.9300 ?
C31B C32B . 1.3900 ?
C31B C36B . 1.3900 ?
C32B C33B . 1.3900 ?
C32B H32B . 0.9300 ?
C33B C34B . 1.3900 ?
C33B H33B . 0.9300 ?
C34B C35B . 1.3900 ?
C34B H34B . 0.9300 ?
C35B C36B . 1.3900 ?
C35B H35B . 0.9300 ?
C36B H36B . 0.9300 ?
C37 C38 . 1.390(6) ?
C37 C42 . 1.393(5) ?
C38 C39 . 1.382(6) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.374(6) ?
C39 H39A . 0.9300 ?
C40 C41 . 1.366(6) ?
C40 H40A . 0.9300 ?
C41 C42 . 1.377(6) ?
C41 H41A . 0.9300 ?
C42 H42A . 0.9300 ?
C43 C44 . 1.380(5) ?
C43 C48 . 1.395(6) ?
C44 C45 . 1.394(6) ?
C44 H44A . 0.9300 ?
C45 C46 . 1.380(6) ?
C45 H45A . 0.9300 ?
C46 C47 . 1.383(6) ?
C46 H46A . 0.9300 ?
C47 C48 . 1.381(5) ?
C47 H47A . 0.9300 ?
C48 H48A . 0.9300 ?
Cl1 C58 . 1.824(19) ?
Cl1 Cl2 3_556 1.896(8) ?
Cl2 C58 . 1.755(19) ?
Cl2 Cl1 3_556 1.896(8) ?
C58 H58A . 0.9700 ?
C58 H58B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9A O1 4_566 0.93 2.53 3.330(5) 144 yes
C29 H29B Cg1 1_655 0.96 2.97 3.554(5) 121 yes
C40 H40A Cg1 2_545 0.93 2.92 3.670(6) 139 yes
C58 H58A Cg2 4_555 0.97 2.67 3.585(19) 158 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C50 Ru1 Ru2 C53 . . . . 55.6(6) ?
C49 Ru1 Ru2 C53 . . . . -52.7(4) ?
C51 Ru1 Ru2 C53 . . . . 118.6(4) ?
P1 Ru1 Ru2 C53 . . . . -144.3(4) ?
Ru3 Ru1 Ru2 C53 . . . . 25.6(4) ?
C50 Ru1 Ru2 C54 . . . . 128.6(5) ?
C49 Ru1 Ru2 C54 . . . . 20.31(16) ?
C51 Ru1 Ru2 C54 . . . . -168.36(16) ?
P1 Ru1 Ru2 C54 . . . . -71.33(12) ?
Ru3 Ru1 Ru2 C54 . . . . 98.61(11) ?
C50 Ru1 Ru2 C52 . . . . -46.3(5) ?
C49 Ru1 Ru2 C52 . . . . -154.51(16) ?
C51 Ru1 Ru2 C52 . . . . 16.81(16) ?
P1 Ru1 Ru2 C52 . . . . 113.84(12) ?
Ru3 Ru1 Ru2 C52 . . . . -76.22(11) ?
C50 Ru1 Ru2 P2 . . . . -137.0(5) ?
C49 Ru1 Ru2 P2 . . . . 114.71(12) ?
C51 Ru1 Ru2 P2 . . . . -73.96(12) ?
P1 Ru1 Ru2 P2 . . . . 23.07(3) ?
Ru3 Ru1 Ru2 P2 . . . . -166.99(3) ?
C50 Ru1 Ru2 Ru3 . . . . 30.0(5) ?
C49 Ru1 Ru2 Ru3 . . . . -78.30(11) ?
C51 Ru1 Ru2 Ru3 . . . . 93.03(12) ?
P1 Ru1 Ru2 Ru3 . . . . -169.94(3) ?
C53 Ru2 Ru3 C56 . . . . 12.34(18) ?
C54 Ru2 Ru3 C56 . . . . 105.60(18) ?
C52 Ru2 Ru3 C56 . . . . -73.55(18) ?
P2 Ru2 Ru3 C56 . . . . -148.41(15) ?
Ru1 Ru2 Ru3 C56 . . . . -175.77(14) ?
C53 Ru2 Ru3 C57 . . . . 105.32(17) ?
C54 Ru2 Ru3 C57 . . . . -161.42(17) ?
C52 Ru2 Ru3 C57 . . . . 19.42(17) ?
P2 Ru2 Ru3 C57 . . . . -55.43(14) ?
Ru1 Ru2 Ru3 C57 . . . . -82.79(13) ?
C53 Ru2 Ru3 C55 . . . . -76.00(16) ?
C54 Ru2 Ru3 C55 . . . . 17.26(16) ?
C52 Ru2 Ru3 C55 . . . . -161.90(17) ?
P2 Ru2 Ru3 C55 . . . . 123.25(13) ?
Ru1 Ru2 Ru3 C55 . . . . 95.89(12) ?
C53 Ru2 Ru3 P3 . . . . -151.13(14) ?
C54 Ru2 Ru3 P3 . . . . -57.87(15) ?
C52 Ru2 Ru3 P3 . . . . 122.97(15) ?
P2 Ru2 Ru3 P3 . . . . 48.11(11) ?
Ru1 Ru2 Ru3 P3 . . . . 20.76(9) ?
C53 Ru2 Ru3 Ru1 . . . . -171.89(11) ?
C54 Ru2 Ru3 Ru1 . . . . -78.63(12) ?
C52 Ru2 Ru3 Ru1 . . . . 102.22(12) ?
P2 Ru2 Ru3 Ru1 . . . . 27.36(5) ?
C50 Ru1 Ru3 C56 . . . . -161.9(4) ?
C49 Ru1 Ru3 C56 . . . . 111.7(4) ?
C51 Ru1 Ru3 C56 . . . . -71.1(4) ?
P1 Ru1 Ru3 C56 . . . . 30.7(4) ?
Ru2 Ru1 Ru3 C56 . . . . 10.6(4) ?
C50 Ru1 Ru3 C57 . . . . -74.27(17) ?
C49 Ru1 Ru3 C57 . . . . -160.60(17) ?
C51 Ru1 Ru3 C57 . . . . 16.52(17) ?
P1 Ru1 Ru3 C57 . . . . 118.32(14) ?
Ru2 Ru1 Ru3 C57 . . . . 98.28(13) ?
C50 Ru1 Ru3 C55 . . . . 106.08(16) ?
C49 Ru1 Ru3 C55 . . . . 19.75(17) ?
C51 Ru1 Ru3 C55 . . . . -163.12(16) ?
P1 Ru1 Ru3 C55 . . . . -61.32(13) ?
Ru2 Ru1 Ru3 C55 . . . . -81.36(12) ?
C50 Ru1 Ru3 P3 . . . . 14.13(11) ?
C49 Ru1 Ru3 P3 . . . . -72.20(12) ?
C51 Ru1 Ru3 P3 . . . . 104.92(12) ?
P1 Ru1 Ru3 P3 . . . . -153.28(5) ?
Ru2 Ru1 Ru3 P3 . . . . -173.32(3) ?
C50 Ru1 Ru3 Ru2 . . . . -172.55(11) ?
C49 Ru1 Ru3 Ru2 . . . . 101.12(11) ?
C51 Ru1 Ru3 Ru2 . . . . -81.76(11) ?
P1 Ru1 Ru3 Ru2 . . . . 20.04(5) ?
C50 Ru1 P1 C1 . . . . -91.35(17) ?
C49 Ru1 P1 C1 . . . . -2.38(18) ?
C51 Ru1 P1 C1 . . . . 175.92(17) ?
Ru2 Ru1 P1 C1 . . . . 93.58(14) ?
Ru3 Ru1 P1 C1 . . . . 76.41(15) ?
C50 Ru1 P1 C7 . . . . 33.91(17) ?
C49 Ru1 P1 C7 . . . . 122.88(17) ?
C51 Ru1 P1 C7 . . . . -58.83(17) ?
Ru2 Ru1 P1 C7 . . . . -141.16(13) ?
Ru3 Ru1 P1 C7 . . . . -158.33(12) ?
C50 Ru1 P1 C13 . . . . 149.62(18) ?
C49 Ru1 P1 C13 . . . . -121.42(18) ?
C51 Ru1 P1 C13 . . . . 56.88(18) ?
Ru2 Ru1 P1 C13 . . . . -25.46(15) ?
Ru3 Ru1 P1 C13 . . . . -42.63(16) ?
C53 Ru2 P2 C20 . . . . -87.92(18) ?
C54 Ru2 P2 C20 . . . . 178.21(17) ?
C52 Ru2 P2 C20 . . . . 0.05(17) ?
Ru3 Ru2 P2 C20 . . . . 72.55(15) ?
Ru1 Ru2 P2 C20 . . . . 96.23(13) ?
C53 Ru2 P2 C14 . . . . 37.03(18) ?
C54 Ru2 P2 C14 . . . . -56.84(18) ?
C52 Ru2 P2 C14 . . . . 125.00(18) ?
Ru3 Ru2 P2 C14 . . . . -162.50(13) ?
Ru1 Ru2 P2 C14 . . . . -138.82(14) ?
C53 Ru2 P2 C13 . . . . 155.15(18) ?
C54 Ru2 P2 C13 . . . . 61.28(19) ?
C52 Ru2 P2 C13 . . . . -116.88(18) ?
Ru3 Ru2 P2 C13 . . . . -44.38(16) ?
Ru1 Ru2 P2 C13 . . . . -20.70(15) ?
C56 Ru3 P3 C43 . . . . -112.4(2) ?
C57 Ru3 P3 C43 . . . . 155.4(2) ?
C55 Ru3 P3 C43 . . . . -22.93(19) ?
Ru2 Ru3 P3 C43 . . . . 50.91(19) ?
Ru1 Ru3 P3 C43 . . . . 69.20(16) ?
C56 Ru3 P3 C37 . . . . 10.4(2) ?
C57 Ru3 P3 C37 . . . . -81.77(19) ?
C55 Ru3 P3 C37 . . . . 99.85(18) ?
Ru2 Ru3 P3 C37 . . . . 173.70(14) ?
Ru1 Ru3 P3 C37 . . . . -168.01(14) ?
C56 Ru3 P3 C30 . . . . 125.4(2) ?
C57 Ru3 P3 C30 . . . . 33.20(19) ?
C55 Ru3 P3 C30 . . . . -145.18(19) ?
Ru2 Ru3 P3 C30 . . . . -71.34(18) ?
Ru1 Ru3 P3 C30 . . . . -53.05(15) ?
C7 P1 C1 C2 . . . . 128.6(3) ?
C13 P1 C1 C2 . . . . 25.3(4) ?
Ru1 P1 C1 C2 . . . . -100.5(3) ?
C7 P1 C1 C6 . . . . -54.5(4) ?
C13 P1 C1 C6 . . . . -157.8(3) ?
Ru1 P1 C1 C6 . . . . 76.4(3) ?
C6 C1 C2 C3 . . . . 2.4(6) ?
P1 C1 C2 C3 . . . . 179.4(3) ?
C1 C2 C3 C4 . . . . 0.6(7) ?
C2 C3 C4 C5 . . . . -2.3(7) ?
C3 C4 C5 C6 . . . . 0.9(7) ?
C4 C5 C6 C1 . . . . 2.1(6) ?
C4 C5 C6 C26 . . . . 179.8(4) ?
C2 C1 C6 C5 . . . . -3.7(6) ?
P1 C1 C6 C5 . . . . 179.4(3) ?
C2 C1 C6 C26 . . . . 178.7(4) ?
P1 C1 C6 C26 . . . . 1.8(5) ?
C1 P1 C7 C8 . . . . 152.3(3) ?
C13 P1 C7 C8 . . . . -100.9(3) ?
Ru1 P1 C7 C8 . . . . 23.8(3) ?
C1 P1 C7 C12 . . . . -33.5(4) ?
C13 P1 C7 C12 . . . . 73.4(3) ?
Ru1 P1 C7 C12 . . . . -162.0(3) ?
C12 C7 C8 C9 . . . . 0.2(6) ?
P1 C7 C8 C9 . . . . 174.9(3) ?
C7 C8 C9 C10 . . . . 2.3(6) ?
C8 C9 C10 C11 . . . . -2.2(6) ?
C9 C10 C11 C12 . . . . -0.5(6) ?
C10 C11 C12 C7 . . . . 3.0(6) ?
C10 C11 C12 C27 . . . . -176.0(4) ?
C8 C7 C12 C11 . . . . -2.8(5) ?
P1 C7 C12 C11 . . . . -176.8(3) ?
C8 C7 C12 C27 . . . . 176.1(4) ?
P1 C7 C12 C27 . . . . 2.1(6) ?
C20 P2 C13 P1 . . . . -114.1(2) ?
C14 P2 C13 P1 . . . . 135.5(2) ?
Ru2 P2 C13 P1 . . . . 6.8(3) ?
C1 P1 C13 P2 . . . . -108.1(2) ?
C7 P1 C13 P2 . . . . 142.3(2) ?
Ru1 P1 C13 P2 . . . . 16.2(3) ?
C20 P2 C14 C15 . . . . 145.2(3) ?
C13 P2 C14 C15 . . . . -107.7(3) ?
Ru2 P2 C14 C15 . . . . 18.8(4) ?
C20 P2 C14 C19 . . . . -40.9(4) ?
C13 P2 C14 C19 . . . . 66.3(4) ?
Ru2 P2 C14 C19 . . . . -167.3(3) ?
C19 C14 C15 C16 . . . . -0.6(6) ?
P2 C14 C15 C16 . . . . 173.7(3) ?
C14 C15 C16 C17 . . . . 2.0(6) ?
C15 C16 C17 C18 . . . . -1.1(7) ?
C16 C17 C18 C19 . . . . -1.3(9) ?
C17 C18 C19 C14 . . . . 2.7(8) ?
C17 C18 C19 C28 . . . . -177.7(5) ?
C15 C14 C19 C18 . . . . -1.7(6) ?
P2 C14 C19 C18 . . . . -175.5(4) ?
C15 C14 C19 C28 . . . . 178.7(4) ?
P2 C14 C19 C28 . . . . 4.9(6) ?
C14 P2 C20 C21 . . . . 134.1(3) ?
C13 P2 C20 C21 . . . . 29.9(4) ?
Ru2 P2 C20 C21 . . . . -94.6(3) ?
C14 P2 C20 C25 . . . . -52.2(4) ?
C13 P2 C20 C25 . . . . -156.5(3) ?
Ru2 P2 C20 C25 . . . . 79.1(3) ?
C25 C20 C21 C22 . . . . 3.8(6) ?
P2 C20 C21 C22 . . . . 177.5(3) ?
C20 C21 C22 C23 . . . . 0.3(6) ?
C21 C22 C23 C24 . . . . -3.0(6) ?
C22 C23 C24 C25 . . . . 1.6(6) ?
C23 C24 C25 C20 . . . . 2.5(6) ?
C23 C24 C25 C29 . . . . -177.7(4) ?
C21 C20 C25 C24 . . . . -5.0(6) ?
P2 C20 C25 C24 . . . . -178.7(3) ?
C21 C20 C25 C29 . . . . 175.1(4) ?
P2 C20 C25 C29 . . . . 1.4(6) ?
C31B S1 C30 P3 . . . . -177.5(2) ?
C31A S1 C30 P3 . . . . -178.2(2) ?
C43 P3 C30 S1 . . . . 56.0(3) ?
C37 P3 C30 S1 . . . . -54.1(2) ?
Ru3 P3 C30 S1 . . . . -176.38(14) ?
C31B S1 C31A C32A . . . . -60.50(19) ?
C30 S1 C31A C32A . . . . 107.6(9) ?
C31B S1 C31A C36A . . . . 116.08(16) ?
C30 S1 C31A C36A . . . . -75.8(8) ?
C36A C31A C32A C33A . . . . 0.0 ?
S1 C31A C32A C33A . . . . 176.7(3) ?
C31A C32A C33A C34A . . . . 0.0 ?
C32A C33A C34A C35A . . . . 0.0 ?
C33A C34A C35A C36A . . . . 0.0 ?
C34A C35A C36A C31A . . . . 0.0 ?
C32A C31A C36A C35A . . . . 0.0 ?
S1 C31A C36A C35A . . . . -176.5(3) ?
C31A S1 C31B C32B . . . . 141.4(3) ?
C30 S1 C31B C32B . . . . 129.4(9) ?
C31A S1 C31B C36B . . . . -45.18(11) ?
C30 S1 C31B C36B . . . . -57.2(8) ?
C36B C31B C32B C33B . . . . 0.0 ?
S1 C31B C32B C33B . . . . 173.3(4) ?
C31B C32B C33B C34B . . . . 0.0 ?
C32B C33B C34B C35B . . . . 0.0 ?
C33B C34B C35B C36B . . . . 0.0 ?
C34B C35B C36B C31B . . . . 0.0 ?
C32B C31B C36B C35B . . . . 0.0 ?
S1 C31B C36B C35B . . . . -173.6(3) ?
C43 P3 C37 C38 . . . . 174.9(4) ?
C30 P3 C37 C38 . . . . -76.2(4) ?
Ru3 P3 C37 C38 . . . . 47.4(4) ?
C43 P3 C37 C42 . . . . -5.6(4) ?
C30 P3 C37 C42 . . . . 103.3(4) ?
Ru3 P3 C37 C42 . . . . -133.1(4) ?
C42 C37 C38 C39 . . . . 0.2(7) ?
P3 C37 C38 C39 . . . . 179.7(4) ?
C37 C38 C39 C40 . . . . 2.3(8) ?
C38 C39 C40 C41 . . . . -3.4(8) ?
C39 C40 C41 C42 . . . . 2.0(8) ?
C40 C41 C42 C37 . . . . 0.6(7) ?
C38 C37 C42 C41 . . . . -1.7(7) ?
P3 C37 C42 C41 . . . . 178.8(4) ?
C37 P3 C43 C44 . . . . -51.9(4) ?
C30 P3 C43 C44 . . . . -157.6(3) ?
Ru3 P3 C43 C44 . . . . 74.6(3) ?
C37 P3 C43 C48 . . . . 133.2(3) ?
C30 P3 C43 C48 . . . . 27.5(4) ?
Ru3 P3 C43 C48 . . . . -100.2(3) ?
C48 C43 C44 C45 . . . . -2.7(6) ?
P3 C43 C44 C45 . . . . -177.7(3) ?
C43 C44 C45 C46 . . . . 3.1(6) ?
C44 C45 C46 C47 . . . . -1.5(6) ?
C45 C46 C47 C48 . . . . -0.5(7) ?
C46 C47 C48 C43 . . . . 0.9(6) ?
C44 C43 C48 C47 . . . . 0.7(6) ?
P3 C43 C48 C47 . . . . 175.6(3) ?
