#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/92/2229233.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_2229233
loop_
_publ_author_name
'bin Shawkataly, Omar'
'Khan, Imthyaz Ahmed'
'Hafiz Malik, H. A.'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
_publ_section_title
;
 Bis{[μ-bis(diphenylphosphanyl)methane-1:2κ²P:P']nonacarbonyl-1κ³C,2κ³C,3κ³C-[(4-methylsulfanylphenyl)diphenylphosphane-3κP]-triangulo-triruthenium(0)}
 dichloromethane monosolvate
;
_journal_coeditor_code           SJ5089
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m218
_journal_page_last               m219
_journal_paper_doi               10.1107/S1600536811000778
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'2[Ru3 (C25 H22 P2) (C19 H17 P S) (C O)9], C H2 Cl2'
_chemical_formula_moiety         '2(C53 H39 O9 P3 Ru3 S), C H2 Cl2'
_chemical_formula_sum            'C107 H80 Cl2 O18 P6 Ru6 S2'
_chemical_formula_weight         2580.97
_chemical_name_systematic
;Bis{[μ-bis(diphenylphosphanyl)methane-1:2κ²P:P']nonacarbonyl-
1κ³C,2κ³C,3κ³C-[(4-
methylsulfanylphenyl)diphenylphosphane-3κP]-triangulo-
triruthenium(0)} dichloromethane monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.2600(10)
_cell_angle_beta                 104.1800(10)
_cell_angle_gamma                102.9000(10)
_cell_formula_units_Z            1
_cell_length_a                   10.71250(10)
_cell_length_b                   12.46390(10)
_cell_length_c                   20.0660(2)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      38.13
_cell_measurement_theta_min      2.29
_cell_volume                     2493.72(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87820
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.8823
_exptl_absorpt_correction_T_min  0.7841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.738
_refine_diff_density_min         -1.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         21813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+3.2031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                17718
_reflns_number_total             21813
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj5089.cif
_cod_data_source_block           I
_cod_database_code               2229233
_cod_database_fobs_code          2229233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.837948(15) 1.157405(12) 0.261089(8) 0.01366(3) Uani d . 1 . .
Ru Ru2 0.594161(15) 0.998567(12) 0.186830(8) 0.01233(3) Uani d . 1 . .
Ru Ru3 0.780393(15) 0.930855(12) 0.290459(8) 0.01330(3) Uani d . 1 . .
P P1 0.43487(5) 0.83385(4) 0.17996(2) 0.01279(8) Uani d . 1 . .
P P2 0.67393(5) 0.74300(4) 0.24661(3) 0.01323(8) Uani d . 1 . .
P P3 1.05584(5) 1.26909(4) 0.31731(3) 0.01495(9) Uani d . 1 . .
S S1 1.32009(6) 1.43275(5) 0.08033(3) 0.02441(11) Uani d . 1 . .
O O1 0.91609(17) 1.10604(14) 0.12550(8) 0.0237(3) Uani d . 1 . .
O O2 0.70316(18) 1.32691(14) 0.19956(9) 0.0261(3) Uani d . 1 . .
O O3 0.77257(18) 1.20410(15) 0.40045(9) 0.0284(4) Uani d . 1 . .
O O4 0.71518(16) 0.87246(14) 0.08966(8) 0.0230(3) Uani d . 1 . .
O O5 0.49337(16) 1.14768(13) 0.28241(9) 0.0233(3) Uani d . 1 . .
O O6 0.46309(19) 1.09054(16) 0.06142(9) 0.0307(4) Uani d . 1 . .
O O7 0.98385(17) 0.92717(15) 0.20611(10) 0.0270(3) Uani d . 1 . .
O O8 0.97139(17) 0.88439(15) 0.41640(9) 0.0250(3) Uani d . 1 . .
O O9 0.59365(16) 0.97317(13) 0.37958(8) 0.0219(3) Uani d . 1 . .
C C1 0.3005(2) 0.78383(16) 0.09879(10) 0.0159(3) Uani d . 1 . .
C C2 0.3332(2) 0.78725(18) 0.03562(10) 0.0196(4) Uani d . 1 . .
H H2A 0.4211 0.8169 0.0359 0.024 Uiso calc R 1 . .
C C3 0.2361(2) 0.74697(19) -0.02733(11) 0.0237(4) Uani d . 1 . .
H H3A 0.2591 0.7485 -0.0691 0.028 Uiso calc R 1 . .
C C4 0.1040(2) 0.70415(19) -0.02823(12) 0.0258(4) Uani d . 1 . .
H H4A 0.0385 0.6781 -0.0705 0.031 Uiso calc R 1 . .
C C5 0.0704(2) 0.7004(2) 0.03363(13) 0.0274(5) Uani d . 1 . .
H H5A -0.0179 0.6714 0.0329 0.033 Uiso calc R 1 . .
C C6 0.1681(2) 0.73989(19) 0.09747(11) 0.0222(4) Uani d . 1 . .
H H6A 0.1448 0.7369 0.1391 0.027 Uiso calc R 1 . .
C C7 0.35137(19) 0.82431(16) 0.24873(10) 0.0152(3) Uani d . 1 . .
C C8 0.2855(2) 0.90548(17) 0.26281(11) 0.0181(3) Uani d . 1 . .
H H8A 0.2781 0.9593 0.2344 0.022 Uiso calc R 1 . .
C C9 0.2311(2) 0.90620(19) 0.31900(11) 0.0214(4) Uani d . 1 . .
H H9A 0.1885 0.9611 0.3284 0.026 Uiso calc R 1 . .
C C10 0.2401(2) 0.8252(2) 0.36132(12) 0.0254(4) Uani d . 1 . .
H H10A 0.2047 0.8266 0.3993 0.031 Uiso calc R 1 . .
C C11 0.3017(2) 0.7428(2) 0.34666(12) 0.0242(4) Uani d . 1 . .
H H11A 0.3066 0.6879 0.3744 0.029 Uiso calc R 1 . .
C C12 0.3567(2) 0.74156(17) 0.29038(11) 0.0186(4) Uani d . 1 . .
H H12A 0.3971 0.6853 0.2805 0.022 Uiso calc R 1 . .
C C13 0.51207(19) 0.71602(15) 0.18003(10) 0.0145(3) Uani d . 1 . .
H H13A 0.5248 0.6977 0.1343 0.017 Uiso calc R 1 . .
H H13B 0.4512 0.6514 0.1878 0.017 Uiso calc R 1 . .
C C14 0.63549(19) 0.64811(16) 0.30693(10) 0.0146(3) Uani d . 1 . .
C C15 0.6455(2) 0.68838(17) 0.37605(10) 0.0186(4) Uani d . 1 . .
H H15A 0.6775 0.7647 0.3932 0.022 Uiso calc R 1 . .
C C16 0.6080(2) 0.61558(18) 0.41975(11) 0.0225(4) Uani d . 1 . .
H H16A 0.6139 0.6435 0.4656 0.027 Uiso calc R 1 . .
C C17 0.5619(2) 0.50136(18) 0.39500(12) 0.0235(4) Uani d . 1 . .
H H17A 0.5359 0.4528 0.4240 0.028 Uiso calc R 1 . .
C C18 0.5550(2) 0.45995(18) 0.32651(12) 0.0226(4) Uani d . 1 . .
H H18A 0.5265 0.3833 0.3102 0.027 Uiso calc R 1 . .
C C19 0.5903(2) 0.53249(17) 0.28256(11) 0.0184(3) Uani d . 1 . .
H H19A 0.5841 0.5043 0.2367 0.022 Uiso calc R 1 . .
C C20 0.7655(2) 0.66612(16) 0.20189(11) 0.0167(3) Uani d . 1 . .
C C21 0.8994(2) 0.67841(17) 0.23616(12) 0.0199(4) Uani d . 1 . .
H H21A 0.9381 0.7256 0.2791 0.024 Uiso calc R 1 . .
C C22 0.9748(2) 0.62100(19) 0.20680(13) 0.0235(4) Uani d . 1 . .
H H22A 1.0641 0.6303 0.2298 0.028 Uiso calc R 1 . .
C C23 0.9174(2) 0.54943(19) 0.14297(13) 0.0240(4) Uani d . 1 . .
H H23A 0.9682 0.5108 0.1233 0.029 Uiso calc R 1 . .
C C24 0.7849(2) 0.53592(19) 0.10887(12) 0.0227(4) Uani d . 1 . .
H H24A 0.7465 0.4880 0.0662 0.027 Uiso calc R 1 . .
C C25 0.7084(2) 0.59360(17) 0.13801(11) 0.0192(4) Uani d . 1 . .
H H25A 0.6190 0.5838 0.1149 0.023 Uiso calc R 1 . .
C C26 1.1750(2) 1.21173(16) 0.37579(10) 0.0168(3) Uani d . 1 . .
C C27 1.3092(2) 1.22971(18) 0.37581(11) 0.0202(4) Uani d . 1 . .
H H27A 1.3403 1.2721 0.3451 0.024 Uiso calc R 1 . .
C C28 1.3962(2) 1.18506(19) 0.42107(11) 0.0220(4) Uani d . 1 . .
H H28A 1.4846 1.1975 0.4203 0.026 Uiso calc R 1 . .
C C29 1.3514(2) 1.12195(19) 0.46744(11) 0.0216(4) Uani d . 1 . .
H H29A 1.4098 1.0923 0.4978 0.026 Uiso calc R 1 . .
C C30 1.2194(2) 1.10329(18) 0.46837(11) 0.0203(4) Uani d . 1 . .
H H30A 1.1892 1.0606 0.4992 0.024 Uiso calc R 1 . .
C C31 1.1317(2) 1.14823(17) 0.42321(11) 0.0190(4) Uani d . 1 . .
H H31A 1.0435 1.1359 0.4246 0.023 Uiso calc R 1 . .
C C32 1.0630(2) 1.40060(16) 0.37212(10) 0.0173(3) Uani d . 1 . .
C C33 0.9553(2) 1.4472(2) 0.36079(13) 0.0270(5) Uani d . 1 . .
H H33A 0.8775 1.4100 0.3263 0.032 Uiso calc R 1 . .
C C34 0.9608(3) 1.5484(2) 0.39975(13) 0.0279(5) Uani d . 1 . .
H H34A 0.8878 1.5788 0.3905 0.033 Uiso calc R 1 . .
C C35 1.0748(2) 1.60378(18) 0.45236(11) 0.0234(4) Uani d . 1 . .
H H35A 1.0785 1.6708 0.4791 0.028 Uiso calc R 1 . .
C C36 1.1832(3) 1.5583(2) 0.46469(13) 0.0304(5) Uani d . 1 . .
H H36A 1.2602 1.5953 0.4998 0.036 Uiso calc R 1 . .
C C37 1.1781(2) 1.45736(19) 0.42489(12) 0.0257(4) Uani d . 1 . .
H H37A 1.2517 1.4278 0.4336 0.031 Uiso calc R 1 . .
C C38 1.1454(2) 1.31731(16) 0.25485(10) 0.0166(3) Uani d . 1 . .
C C39 1.1601(2) 1.42591(17) 0.24096(11) 0.0179(3) Uani d . 1 . .
H H39A 1.1326 1.4773 0.2674 0.022 Uiso calc R 1 . .
C C40 1.2153(2) 1.45860(17) 0.18801(11) 0.0190(4) Uani d . 1 . .
H H40A 1.2223 1.5308 0.1787 0.023 Uiso calc R 1 . .
C C41 1.2601(2) 1.38383(17) 0.14886(10) 0.0175(3) Uani d . 1 . .
C C42 1.2494(2) 1.27573(17) 0.16348(11) 0.0197(4) Uani d . 1 . .
H H42A 1.2810 1.2256 0.1385 0.024 Uiso calc R 1 . .
C C43 1.1912(2) 1.24295(17) 0.21545(11) 0.0199(4) Uani d . 1 . .
H H43A 1.1827 1.1703 0.2241 0.024 Uiso calc R 1 . .
C C44 1.3978(3) 1.3274(2) 0.05386(16) 0.0389(7) Uani d . 1 . .
H H44A 1.4340 1.3473 0.0163 0.058 Uiso calc R 1 . .
H H44B 1.3327 1.2566 0.0386 0.058 Uiso calc R 1 . .
H H44C 1.4682 1.3224 0.0926 0.058 Uiso calc R 1 . .
C C45 0.8849(2) 1.11987(16) 0.17560(11) 0.0180(3) Uani d . 1 . .
C C46 0.7595(2) 1.26603(17) 0.22321(11) 0.0185(4) Uani d . 1 . .
C C47 0.7932(2) 1.17875(18) 0.34831(11) 0.0206(4) Uani d . 1 . .
C C48 0.6764(2) 0.92090(17) 0.12839(10) 0.0168(3) Uani d . 1 . .
C C49 0.5344(2) 1.09059(16) 0.25009(10) 0.0168(3) Uani d . 1 . .
C C50 0.5111(2) 1.05834(17) 0.10979(11) 0.0186(4) Uani d . 1 . .
C C51 0.9068(2) 0.93514(17) 0.23563(11) 0.0195(4) Uani d . 1 . .
C C52 0.9029(2) 0.90592(17) 0.36893(11) 0.0181(3) Uani d . 1 . .
C C53 0.6593(2) 0.95889(16) 0.34399(10) 0.0174(3) Uani d . 1 . .
Cl Cl1 0.13190(9) 1.00231(8) 0.04461(5) 0.0540(2) Uani d . 1 . .
C C54 0.0346(6) 1.0646(4) -0.0049(3) 0.0318(10) Uani d P 0.50 . .
H H54A 0.0745 1.0841 -0.0413 0.038 Uiso d PR 0.50 . .
H H54B 0.0376 1.1334 0.0229 0.038 Uiso d PR 0.50 . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C46 Ru1 C47 . . 95.35(9) ?
C46 Ru1 C45 . . 90.57(9) ?
C47 Ru1 C45 . . 173.67(9) ?
C46 Ru1 P3 . . 99.89(6) ?
C47 Ru1 P3 . . 89.12(6) ?
C45 Ru1 P3 . . 92.08(6) ?
C46 Ru1 Ru2 . . 86.49(6) ?
C47 Ru1 Ru2 . . 96.00(6) ?
C45 Ru1 Ru2 . . 82.10(6) ?
P3 Ru1 Ru2 . . 171.443(15) ?
C46 Ru1 Ru3 . . 143.73(6) ?
C47 Ru1 Ru3 . . 78.03(6) ?
C45 Ru1 Ru3 . . 95.87(6) ?
P3 Ru1 Ru3 . . 115.437(14) ?
Ru2 Ru1 Ru3 . . 59.332(5) ?
C50 Ru2 C48 . . 90.33(9) ?
C50 Ru2 C49 . . 91.23(9) ?
C48 Ru2 C49 . . 172.45(8) ?
C50 Ru2 P1 . . 102.20(6) ?
C48 Ru2 P1 . . 90.72(6) ?
C49 Ru2 P1 . . 96.16(6) ?
C50 Ru2 Ru1 . . 107.96(6) ?
C48 Ru2 Ru1 . . 93.64(6) ?
C49 Ru2 Ru1 . . 78.85(6) ?
P1 Ru2 Ru1 . . 149.487(14) ?
C50 Ru2 Ru3 . . 164.65(6) ?
C48 Ru2 Ru3 . . 79.85(6) ?
C49 Ru2 Ru3 . . 97.03(6) ?
P1 Ru2 Ru3 . . 89.791(13) ?
Ru1 Ru2 Ru3 . . 61.435(5) ?
C52 Ru3 C51 . . 91.69(9) ?
C52 Ru3 C53 . . 92.83(9) ?
C51 Ru3 C53 . . 168.20(8) ?
C52 Ru3 P2 . . 95.90(6) ?
C51 Ru3 P2 . . 93.45(6) ?
C53 Ru3 P2 . . 96.92(6) ?
C52 Ru3 Ru2 . . 170.80(6) ?
C51 Ru3 Ru2 . . 93.48(6) ?
C53 Ru3 Ru2 . . 80.69(6) ?
P2 Ru3 Ru2 . . 91.383(14) ?
C52 Ru3 Ru1 . . 115.11(6) ?
C51 Ru3 Ru1 . . 74.82(6) ?
C53 Ru3 Ru1 . . 93.40(6) ?
P2 Ru3 Ru1 . . 146.748(14) ?
Ru2 Ru3 Ru1 . . 59.233(5) ?
C7 P1 C1 . . 104.73(9) ?
C7 P1 C13 . . 105.47(9) ?
C1 P1 C13 . . 99.66(9) ?
C7 P1 Ru2 . . 117.89(6) ?
C1 P1 Ru2 . . 117.46(7) ?
C13 P1 Ru2 . . 109.54(6) ?
C20 P2 C14 . . 99.53(9) ?
C20 P2 C13 . . 102.11(9) ?
C14 P2 C13 . . 102.64(9) ?
C20 P2 Ru3 . . 115.33(7) ?
C14 P2 Ru3 . . 119.45(6) ?
C13 P2 Ru3 . . 115.15(6) ?
C38 P3 C26 . . 102.93(9) ?
C38 P3 C32 . . 103.06(9) ?
C26 P3 C32 . . 102.38(9) ?
C38 P3 Ru1 . . 112.00(7) ?
C26 P3 Ru1 . . 120.02(7) ?
C32 P3 Ru1 . . 114.46(7) ?
C41 S1 C44 . . 103.48(12) ?
C6 C1 C2 . . 118.96(18) ?
C6 C1 P1 . . 122.73(15) ?
C2 C1 P1 . . 118.28(15) ?
C3 C2 C1 . . 120.7(2) ?
C3 C2 H2A . . 119.7 ?
C1 C2 H2A . . 119.7 ?
C2 C3 C4 . . 120.0(2) ?
C2 C3 H3A . . 120.0 ?
C4 C3 H3A . . 120.0 ?
C5 C4 C3 . . 119.9(2) ?
C5 C4 H4A . . 120.0 ?
C3 C4 H4A . . 120.0 ?
C4 C5 C6 . . 120.4(2) ?
C4 C5 H5A . . 119.8 ?
C6 C5 H5A . . 119.8 ?
C1 C6 C5 . . 120.0(2) ?
C1 C6 H6A . . 120.0 ?
C5 C6 H6A . . 120.0 ?
C8 C7 C12 . . 118.82(18) ?
C8 C7 P1 . . 119.05(15) ?
C12 C7 P1 . . 122.05(15) ?
C9 C8 C7 . . 120.3(2) ?
C9 C8 H8A . . 119.8 ?
C7 C8 H8A . . 119.8 ?
C8 C9 C10 . . 120.4(2) ?
C8 C9 H9A . . 119.8 ?
C10 C9 H9A . . 119.8 ?
C11 C10 C9 . . 119.7(2) ?
C11 C10 H10A . . 120.2 ?
C9 C10 H10A . . 120.2 ?
C10 C11 C12 . . 120.3(2) ?
C10 C11 H11A . . 119.9 ?
C12 C11 H11A . . 119.9 ?
C11 C12 C7 . . 120.43(19) ?
C11 C12 H12A . . 119.8 ?
C7 C12 H12A . . 119.8 ?
P1 C13 P2 . . 114.17(10) ?
P1 C13 H13A . . 108.7 ?
P2 C13 H13A . . 108.7 ?
P1 C13 H13B . . 108.7 ?
P2 C13 H13B . . 108.7 ?
H13A C13 H13B . . 107.6 ?
C15 C14 C19 . . 118.86(17) ?
C15 C14 P2 . . 121.51(15) ?
C19 C14 P2 . . 119.60(15) ?
C16 C15 C14 . . 120.63(19) ?
C16 C15 H15A . . 119.7 ?
C14 C15 H15A . . 119.7 ?
C17 C16 C15 . . 120.16(19) ?
C17 C16 H16A . . 119.9 ?
C15 C16 H16A . . 119.9 ?
C16 C17 C18 . . 119.66(19) ?
C16 C17 H17A . . 120.2 ?
C18 C17 H17A . . 120.2 ?
C19 C18 C17 . . 120.26(19) ?
C19 C18 H18A . . 119.9 ?
C17 C18 H18A . . 119.9 ?
C18 C19 C14 . . 120.40(19) ?
C18 C19 H19A . . 119.8 ?
C14 C19 H19A . . 119.8 ?
C21 C20 C25 . . 118.95(18) ?
C21 C20 P2 . . 116.83(15) ?
C25 C20 P2 . . 124.17(16) ?
C22 C21 C20 . . 120.5(2) ?
C22 C21 H21A . . 119.7 ?
C20 C21 H21A . . 119.7 ?
C21 C22 C23 . . 120.2(2) ?
C21 C22 H22A . . 119.9 ?
C23 C22 H22A . . 119.9 ?
C24 C23 C22 . . 119.9(2) ?
C24 C23 H23A . . 120.1 ?
C22 C23 H23A . . 120.1 ?
C23 C24 C25 . . 120.3(2) ?
C23 C24 H24A . . 119.8 ?
C25 C24 H24A . . 119.8 ?
C24 C25 C20 . . 120.2(2) ?
C24 C25 H25A . . 119.9 ?
C20 C25 H25A . . 119.9 ?
C31 C26 C27 . . 118.04(19) ?
C31 C26 P3 . . 119.12(16) ?
C27 C26 P3 . . 122.83(15) ?
C28 C27 C26 . . 121.00(19) ?
C28 C27 H27A . . 119.5 ?
C26 C27 H27A . . 119.5 ?
C29 C28 C27 . . 120.2(2) ?
C29 C28 H28A . . 119.9 ?
C27 C28 H28A . . 119.9 ?
C30 C29 C28 . . 119.8(2) ?
C30 C29 H29A . . 120.1 ?
C28 C29 H29A . . 120.1 ?
C29 C30 C31 . . 120.33(19) ?
C29 C30 H30A . . 119.8 ?
C31 C30 H30A . . 119.8 ?
C30 C31 C26 . . 120.67(19) ?
C30 C31 H31A . . 119.7 ?
C26 C31 H31A . . 119.7 ?
C33 C32 C37 . . 118.1(2) ?
C33 C32 P3 . . 120.83(16) ?
C37 C32 P3 . . 121.07(17) ?
C32 C33 C34 . . 121.6(2) ?
C32 C33 H33A . . 119.2 ?
C34 C33 H33A . . 119.2 ?
C35 C34 C33 . . 120.0(2) ?
C35 C34 H34A . . 120.0 ?
C33 C34 H34A . . 120.0 ?
C36 C35 C34 . . 119.2(2) ?
C36 C35 H35A . . 120.4 ?
C34 C35 H35A . . 120.4 ?
C35 C36 C37 . . 120.7(2) ?
C35 C36 H36A . . 119.7 ?
C37 C36 H36A . . 119.7 ?
C32 C37 C36 . . 120.4(2) ?
C32 C37 H37A . . 119.8 ?
C36 C37 H37A . . 119.8 ?
C39 C38 C43 . . 118.14(18) ?
C39 C38 P3 . . 121.15(15) ?
C43 C38 P3 . . 120.49(15) ?
C40 C39 C38 . . 120.94(19) ?
C40 C39 H39A . . 119.5 ?
C38 C39 H39A . . 119.5 ?
C39 C40 C41 . . 120.48(19) ?
C39 C40 H40A . . 119.8 ?
C41 C40 H40A . . 119.8 ?
C40 C41 C42 . . 119.17(18) ?
C40 C41 S1 . . 116.22(15) ?
C42 C41 S1 . . 124.54(16) ?
C43 C42 C41 . . 119.97(19) ?
C43 C42 H42A . . 120.0 ?
C41 C42 H42A . . 120.0 ?
C42 C43 C38 . . 121.26(19) ?
C42 C43 H43A . . 119.4 ?
C38 C43 H43A . . 119.4 ?
S1 C44 H44A . . 109.5 ?
S1 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
S1 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
O1 C45 Ru1 . . 174.94(18) ?
O2 C46 Ru1 . . 175.11(19) ?
O3 C47 Ru1 . . 172.24(19) ?
O4 C48 Ru2 . . 174.34(18) ?
O5 C49 Ru2 . . 174.10(19) ?
O6 C50 Ru2 . . 176.5(2) ?
O7 C51 Ru3 . . 172.32(18) ?
O8 C52 Ru3 . . 175.55(18) ?
O9 C53 Ru3 . . 174.99(18) ?
C54 Cl1 C54 . 2_575 59.2(3) ?
Cl1 C54 C54 . 2_575 63.1(4) ?
Cl1 C54 Cl1 . 2_575 120.8(3) ?
C54 C54 Cl1 2_575 2_575 57.7(3) ?
Cl1 C54 H54A . . 106.9 ?
C54 C54 H54A 2_575 . 126.1 ?
Cl1 C54 H54A 2_575 . 107.0 ?
Cl1 C54 H54B . . 107.2 ?
C54 C54 H54B 2_575 . 126.8 ?
Cl1 C54 H54B 2_575 . 107.3 ?
H54A C54 H54B . . 107.0 ?
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 C46 . 1.880(2) ?
Ru1 C47 . 1.931(2) ?
Ru1 C45 . 1.941(2) ?
Ru1 P3 . 2.3612(5) ?
Ru1 Ru2 . 2.8463(2) ?
Ru1 Ru3 . 2.9093(2) ?
Ru2 C50 . 1.900(2) ?
Ru2 C48 . 1.931(2) ?
Ru2 C49 . 1.935(2) ?
Ru2 P1 . 2.3248(5) ?
Ru2 Ru3 . 2.8493(2) ?
Ru3 C52 . 1.891(2) ?
Ru3 C51 . 1.939(2) ?
Ru3 C53 . 1.940(2) ?
Ru3 P2 . 2.3288(5) ?
P1 C7 . 1.8198(19) ?
P1 C1 . 1.828(2) ?
P1 C13 . 1.8392(19) ?
P2 C20 . 1.830(2) ?
P2 C14 . 1.8364(19) ?
P2 C13 . 1.847(2) ?
P3 C38 . 1.830(2) ?
P3 C26 . 1.837(2) ?
P3 C32 . 1.847(2) ?
S1 C41 . 1.765(2) ?
S1 C44 . 1.803(3) ?
O1 C45 . 1.142(3) ?
O2 C46 . 1.144(3) ?
O3 C47 . 1.147(3) ?
O4 C48 . 1.144(2) ?
O5 C49 . 1.140(2) ?
O6 C50 . 1.140(3) ?
O7 C51 . 1.142(3) ?
O8 C52 . 1.148(3) ?
O9 C53 . 1.145(3) ?
C1 C6 . 1.395(3) ?
C1 C2 . 1.398(3) ?
C2 C3 . 1.384(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.391(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.377(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.398(3) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 C8 . 1.398(3) ?
C7 C12 . 1.399(3) ?
C8 C9 . 1.390(3) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.393(3) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.381(3) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.396(3) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.392(3) ?
C14 C19 . 1.403(3) ?
C15 C16 . 1.392(3) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.389(3) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.392(3) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.387(3) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
C20 C21 . 1.396(3) ?
C20 C25 . 1.396(3) ?
C21 C22 . 1.382(3) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.391(3) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.380(3) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.392(3) ?
C24 H24A . 0.9300 ?
C25 H25A . 0.9300 ?
C26 C31 . 1.401(3) ?
C26 C27 . 1.404(3) ?
C27 C28 . 1.389(3) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.387(3) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.386(3) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.395(3) ?
C30 H30A . 0.9300 ?
C31 H31A . 0.9300 ?
C32 C33 . 1.386(3) ?
C32 C37 . 1.396(3) ?
C33 C34 . 1.390(3) ?
C33 H33A . 0.9300 ?
C34 C35 . 1.384(3) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.384(4) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.397(3) ?
C36 H36A . 0.9300 ?
C37 H37A . 0.9300 ?
C38 C39 . 1.394(3) ?
C38 C43 . 1.400(3) ?
C39 C40 . 1.393(3) ?
C39 H39A . 0.9300 ?
C40 C41 . 1.393(3) ?
C40 H40A . 0.9300 ?
C41 C42 . 1.396(3) ?
C42 C43 . 1.393(3) ?
C42 H42A . 0.9300 ?
C43 H43A . 0.9300 ?
C44 H44A . 0.9600 ?
C44 H44B . 0.9600 ?
C44 H44C . 0.9600 ?
Cl1 C54 . 1.643(6) ?
Cl1 C54 2_575 1.734(6) ?
C54 C54 2_575 1.671(10) ?
C54 Cl1 2_575 1.734(6) ?
C54 H54A . 0.9600 ?
C54 H54B . 0.9600 ?
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 Cg1 1_455 0.93 2.83 3.550(2) 135 y
C12 H12A Cg2 1_555 0.93 2.98 3.743(2) 140 y
C16 H16A Cg1 2_776 0.93 2.90 3.696(2) 145 y
C22 H22A Cg3 1_655 0.93 2.99 3.708(3) 136 y
C34 H34A Cg2 1_565 0.93 2.98 3.850(3) 156 y
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
C46 Ru1 Ru2 C50 . . . . 24.83(9) ?
C47 Ru1 Ru2 C50 . . . . 119.85(9) ?
C45 Ru1 Ru2 C50 . . . . -66.23(9) ?
Ru3 Ru1 Ru2 C50 . . . . -167.90(7) ?
C46 Ru1 Ru2 C48 . . . . 116.36(9) ?
C47 Ru1 Ru2 C48 . . . . -148.62(9) ?
C45 Ru1 Ru2 C48 . . . . 25.30(9) ?
C46 Ru1 Ru2 C49 . . . . -62.83(9) ?
C47 Ru1 Ru2 C49 . . . . 32.19(9) ?
C45 Ru1 Ru2 C49 . . . . -153.89(9) ?
Ru3 Ru1 Ru2 C49 . . . . 104.44(6) ?
C46 Ru1 Ru2 P1 . . . . -146.01(7) ?
C47 Ru1 Ru2 P1 . . . . -50.99(7) ?
C45 Ru1 Ru2 P1 . . . . 122.93(7) ?
Ru3 Ru1 Ru2 P1 . . . . 21.26(3) ?
C46 Ru1 Ru2 Ru3 . . . . -167.27(6) ?
C47 Ru1 Ru2 Ru3 . . . . -72.25(7) ?
C45 Ru1 Ru2 Ru3 . . . . 101.67(6) ?
C50 Ru2 Ru3 C51 . . . . -21.1(2) ?
C48 Ru2 Ru3 C51 . . . . 29.81(9) ?
C49 Ru2 Ru3 C51 . . . . -143.23(9) ?
P1 Ru2 Ru3 C51 . . . . 120.58(6) ?
Ru1 Ru2 Ru3 C51 . . . . -70.03(6) ?
C50 Ru2 Ru3 C53 . . . . 148.5(2) ?
C48 Ru2 Ru3 C53 . . . . -160.52(8) ?
C49 Ru2 Ru3 C53 . . . . 26.44(8) ?
P1 Ru2 Ru3 C53 . . . . -69.75(6) ?
Ru1 Ru2 Ru3 C53 . . . . 99.64(6) ?
C50 Ru2 Ru3 P2 . . . . -114.7(2) ?
C48 Ru2 Ru3 P2 . . . . -63.73(6) ?
C49 Ru2 Ru3 P2 . . . . 123.23(6) ?
P1 Ru2 Ru3 P2 . . . . 27.042(17) ?
Ru1 Ru2 Ru3 P2 . . . . -163.569(13) ?
C50 Ru2 Ru3 Ru1 . . . . 48.9(2) ?
C48 Ru2 Ru3 Ru1 . . . . 99.84(6) ?
C49 Ru2 Ru3 Ru1 . . . . -73.20(6) ?
P1 Ru2 Ru3 Ru1 . . . . -169.389(13) ?
C46 Ru1 Ru3 C52 . . . . -149.96(12) ?
C47 Ru1 Ru3 C52 . . . . -67.31(10) ?
C45 Ru1 Ru3 C52 . . . . 111.01(9) ?
P3 Ru1 Ru3 C52 . . . . 15.90(7) ?
Ru2 Ru1 Ru3 C52 . . . . -171.78(7) ?
C46 Ru1 Ru3 C51 . . . . 125.40(12) ?
C47 Ru1 Ru3 C51 . . . . -151.95(10) ?
C45 Ru1 Ru3 C51 . . . . 26.37(9) ?
P3 Ru1 Ru3 C51 . . . . -68.75(7) ?
Ru2 Ru1 Ru3 C51 . . . . 103.57(7) ?
C46 Ru1 Ru3 C53 . . . . -55.23(12) ?
C47 Ru1 Ru3 C53 . . . . 27.42(9) ?
C45 Ru1 Ru3 C53 . . . . -154.26(9) ?
P3 Ru1 Ru3 C53 . . . . 110.62(6) ?
Ru2 Ru1 Ru3 C53 . . . . -77.06(6) ?
C46 Ru1 Ru3 P2 . . . . 52.87(11) ?
C47 Ru1 Ru3 P2 . . . . 135.52(7) ?
C45 Ru1 Ru3 P2 . . . . -46.16(7) ?
P3 Ru1 Ru3 P2 . . . . -141.27(3) ?
Ru2 Ru1 Ru3 P2 . . . . 31.04(3) ?
C46 Ru1 Ru3 Ru2 . . . . 21.83(10) ?
C47 Ru1 Ru3 Ru2 . . . . 104.47(7) ?
C45 Ru1 Ru3 Ru2 . . . . -77.20(6) ?
P3 Ru1 Ru3 Ru2 . . . . -172.320(16) ?
C50 Ru2 P1 C7 . . . . -112.21(10) ?
C48 Ru2 P1 C7 . . . . 157.30(10) ?
C49 Ru2 P1 C7 . . . . -19.60(10) ?
Ru1 Ru2 P1 C7 . . . . 58.87(8) ?
Ru3 Ru2 P1 C7 . . . . 77.45(8) ?
C50 Ru2 P1 C1 . . . . 14.61(10) ?
C48 Ru2 P1 C1 . . . . -75.89(9) ?
C49 Ru2 P1 C1 . . . . 107.22(9) ?
Ru1 Ru2 P1 C1 . . . . -174.31(7) ?
Ru3 Ru2 P1 C1 . . . . -155.74(7) ?
C50 Ru2 P1 C13 . . . . 127.26(9) ?
C48 Ru2 P1 C13 . . . . 36.77(9) ?
C49 Ru2 P1 C13 . . . . -140.13(9) ?
Ru1 Ru2 P1 C13 . . . . -61.65(7) ?
Ru3 Ru2 P1 C13 . . . . -43.08(6) ?
C52 Ru3 P2 C20 . . . . -76.67(10) ?
C51 Ru3 P2 C20 . . . . 15.39(10) ?
C53 Ru3 P2 C20 . . . . -170.26(10) ?
Ru2 Ru3 P2 C20 . . . . 108.95(7) ?
Ru1 Ru3 P2 C20 . . . . 82.64(8) ?
C52 Ru3 P2 C14 . . . . 41.86(10) ?
C51 Ru3 P2 C14 . . . . 133.92(10) ?
C53 Ru3 P2 C14 . . . . -51.73(9) ?
Ru2 Ru3 P2 C14 . . . . -132.51(7) ?
Ru1 Ru3 P2 C14 . . . . -158.83(7) ?
C52 Ru3 P2 C13 . . . . 164.73(9) ?
C51 Ru3 P2 C13 . . . . -103.21(9) ?
C53 Ru3 P2 C13 . . . . 71.14(9) ?
Ru2 Ru3 P2 C13 . . . . -9.64(7) ?
Ru1 Ru3 P2 C13 . . . . -35.96(8) ?
C46 Ru1 P3 C38 . . . . -68.34(10) ?
C47 Ru1 P3 C38 . . . . -163.62(10) ?
C45 Ru1 P3 C38 . . . . 22.60(9) ?
Ru3 Ru1 P3 C38 . . . . 120.10(7) ?
C46 Ru1 P3 C26 . . . . 170.85(10) ?
C47 Ru1 P3 C26 . . . . 75.57(10) ?
C45 Ru1 P3 C26 . . . . -98.21(10) ?
Ru3 Ru1 P3 C26 . . . . -0.72(8) ?
C46 Ru1 P3 C32 . . . . 48.50(9) ?
C47 Ru1 P3 C32 . . . . -46.77(10) ?
C45 Ru1 P3 C32 . . . . 139.44(9) ?
Ru3 Ru1 P3 C32 . . . . -123.06(7) ?
C7 P1 C1 C6 . . . . -5.4(2) ?
C13 P1 C1 C6 . . . . 103.55(19) ?
Ru2 P1 C1 C6 . . . . -138.36(16) ?
C7 P1 C1 C2 . . . . 176.39(16) ?
C13 P1 C1 C2 . . . . -74.67(18) ?
Ru2 P1 C1 C2 . . . . 43.42(18) ?
C6 C1 C2 C3 . . . . -0.5(3) ?
P1 C1 C2 C3 . . . . 177.81(17) ?
C1 C2 C3 C4 . . . . 1.0(3) ?
C2 C3 C4 C5 . . . . -1.0(4) ?
C3 C4 C5 C6 . . . . 0.3(4) ?
C2 C1 C6 C5 . . . . -0.2(3) ?
P1 C1 C6 C5 . . . . -178.36(18) ?
C4 C5 C6 C1 . . . . 0.2(4) ?
C1 P1 C7 C8 . . . . -77.05(17) ?
C13 P1 C7 C8 . . . . 178.31(16) ?
Ru2 P1 C7 C8 . . . . 55.69(18) ?
C1 P1 C7 C12 . . . . 106.28(18) ?
C13 P1 C7 C12 . . . . 1.63(19) ?
Ru2 P1 C7 C12 . . . . -120.99(16) ?
C12 C7 C8 C9 . . . . 2.6(3) ?
P1 C7 C8 C9 . . . . -174.22(16) ?
C7 C8 C9 C10 . . . . -0.9(3) ?
C8 C9 C10 C11 . . . . -0.9(3) ?
C9 C10 C11 C12 . . . . 1.0(4) ?
C10 C11 C12 C7 . . . . 0.7(3) ?
C8 C7 C12 C11 . . . . -2.5(3) ?
P1 C7 C12 C11 . . . . 174.19(17) ?
C7 P1 C13 P2 . . . . -82.10(12) ?
C1 P1 C13 P2 . . . . 169.55(10) ?
Ru2 P1 C13 P2 . . . . 45.71(11) ?
C20 P2 C13 P1 . . . . -145.16(10) ?
C14 P2 C13 P1 . . . . 112.03(11) ?
Ru3 P2 C13 P1 . . . . -19.42(12) ?
C20 P2 C14 C15 . . . . 138.44(18) ?
C13 P2 C14 C15 . . . . -116.75(18) ?
Ru3 P2 C14 C15 . . . . 12.1(2) ?
C20 P2 C14 C19 . . . . -43.90(18) ?
C13 P2 C14 C19 . . . . 60.91(18) ?
Ru3 P2 C14 C19 . . . . -170.27(14) ?
C19 C14 C15 C16 . . . . -1.7(3) ?
P2 C14 C15 C16 . . . . 176.00(17) ?
C14 C15 C16 C17 . . . . 0.9(4) ?
C15 C16 C17 C18 . . . . 0.8(4) ?
C16 C17 C18 C19 . . . . -1.8(4) ?
C17 C18 C19 C14 . . . . 1.0(3) ?
C15 C14 C19 C18 . . . . 0.7(3) ?
P2 C14 C19 C18 . . . . -177.03(17) ?
C14 P2 C20 C21 . . . . -80.89(17) ?
C13 P2 C20 C21 . . . . 173.86(15) ?
Ru3 P2 C20 C21 . . . . 48.24(17) ?
C14 P2 C20 C25 . . . . 96.33(18) ?
C13 P2 C20 C25 . . . . -8.92(19) ?
Ru3 P2 C20 C25 . . . . -134.54(16) ?
C25 C20 C21 C22 . . . . 1.0(3) ?
P2 C20 C21 C22 . . . . 178.35(16) ?
C20 C21 C22 C23 . . . . -0.6(3) ?
C21 C22 C23 C24 . . . . 0.1(3) ?
C22 C23 C24 C25 . . . . 0.0(3) ?
C23 C24 C25 C20 . . . . 0.3(3) ?
C21 C20 C25 C24 . . . . -0.8(3) ?
P2 C20 C25 C24 . . . . -178.00(16) ?
C38 P3 C26 C31 . . . . -168.44(16) ?
C32 P3 C26 C31 . . . . 84.83(17) ?
Ru1 P3 C26 C31 . . . . -43.23(18) ?
C38 P3 C26 C27 . . . . 12.31(19) ?
C32 P3 C26 C27 . . . . -94.41(18) ?
Ru1 P3 C26 C27 . . . . 137.52(15) ?
C31 C26 C27 C28 . . . . 0.6(3) ?
P3 C26 C27 C28 . . . . 179.80(17) ?
C26 C27 C28 C29 . . . . -0.3(3) ?
C27 C28 C29 C30 . . . . 0.2(3) ?
C28 C29 C30 C31 . . . . -0.4(3) ?
C29 C30 C31 C26 . . . . 0.7(3) ?
C27 C26 C31 C30 . . . . -0.8(3) ?
P3 C26 C31 C30 . . . . 179.95(16) ?
C38 P3 C32 C33 . . . . 99.6(2) ?
C26 P3 C32 C33 . . . . -153.73(19) ?
Ru1 P3 C32 C33 . . . . -22.2(2) ?
C38 P3 C32 C37 . . . . -78.7(2) ?
C26 P3 C32 C37 . . . . 27.9(2) ?
Ru1 P3 C32 C37 . . . . 159.44(16) ?
C37 C32 C33 C34 . . . . 0.9(4) ?
P3 C32 C33 C34 . . . . -177.5(2) ?
C32 C33 C34 C35 . . . . -1.4(4) ?
C33 C34 C35 C36 . . . . 1.1(4) ?
C34 C35 C36 C37 . . . . -0.3(4) ?
C33 C32 C37 C36 . . . . -0.1(4) ?
P3 C32 C37 C36 . . . . 178.3(2) ?
C35 C36 C37 C32 . . . . -0.2(4) ?
C26 P3 C38 C39 . . . . -127.87(18) ?
C32 P3 C38 C39 . . . . -21.7(2) ?
Ru1 P3 C38 C39 . . . . 101.86(17) ?
C26 P3 C38 C43 . . . . 57.53(19) ?
C32 P3 C38 C43 . . . . 163.74(17) ?
Ru1 P3 C38 C43 . . . . -72.75(18) ?
C43 C38 C39 C40 . . . . 1.8(3) ?
P3 C38 C39 C40 . . . . -172.90(17) ?
C38 C39 C40 C41 . . . . -1.6(3) ?
C39 C40 C41 C42 . . . . -0.1(3) ?
C39 C40 C41 S1 . . . . 176.83(17) ?
C44 S1 C41 C40 . . . . 169.09(19) ?
C44 S1 C41 C42 . . . . -14.1(2) ?
C40 C41 C42 C43 . . . . 1.6(3) ?
S1 C41 C42 C43 . . . . -175.09(17) ?
C41 C42 C43 C38 . . . . -1.4(3) ?
C39 C38 C43 C42 . . . . -0.3(3) ?
P3 C38 C43 C42 . . . . 174.42(17) ?
