#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:13:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004009.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_7004009
loop_
_publ_author_name
'Ogoshi, Sensuke'
'Kato, Tetsuya'
'Ohashi, Masato'
'Kurosawa, Hideo'
_publ_section_title
;
 Formation of acylruthenium promoted by coordination of AlMe3 to
 (η4-cyclopentadienone)Ru(CO)3
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              2232
_journal_page_last               2234
_journal_paper_doi               10.1039/b802019c
_journal_year                    2008
_chemical_formula_moiety         '2(C32 H21 O4 Ru), 3(C6 H6), 2(C F3 O3 S)'
_chemical_formula_sum            'C84 H60 F6 O14 Ru2 S2'
_chemical_formula_weight         1673.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.013(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.079(6)
_cell_length_b                   19.512(6)
_cell_length_c                   23.835(8)
_cell_measurement_temperature    293(2)
_cell_volume                     7595(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1425
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60835
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         17359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+18.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                8671
_reflns_number_total             17359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802019c.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               7004009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.15735(3) 0.43828(3) 0.71003(2) 0.03787(16) Uani 1 1 d . . .
Ru2 Ru 0.19009(3) 0.44139(3) 0.21182(2) 0.03748(16) Uani 1 1 d . . .
S1 S -0.17091(14) 0.52318(13) 0.58853(10) 0.0643(6) Uani 1 1 d . . .
S2 S -0.13274(14) 0.52959(12) 0.09156(10) 0.0584(6) Uani 1 1 d . . .
O1 O 0.0544(3) 0.5265(3) 0.5943(2) 0.0441(13) Uani 1 1 d . . .
H1 H 0.003(5) 0.520(4) 0.596(3) 0.066 Uiso 1 1 d . . .
O2 O 0.0437(4) 0.5421(3) 0.7422(3) 0.0765(19) Uani 1 1 d . . .
O3 O 0.2976(4) 0.4832(4) 0.8158(3) 0.094(2) Uani 1 1 d . . .
O4 O 0.1134(5) 0.3195(3) 0.7787(3) 0.093(2) Uani 1 1 d . . .
O5 O -0.0839(3) 0.5208(4) 0.6141(3) 0.095(2) Uani 1 1 d . . .
O6 O -0.2141(4) 0.5407(4) 0.6293(3) 0.091(2) Uani 1 1 d . . .
O7 O -0.2089(4) 0.4677(4) 0.5498(3) 0.104(2) Uani 1 1 d . . .
O8 O 0.0880(3) 0.5229(2) 0.0914(2) 0.0493(13) Uani 1 1 d . . .
H8 H 0.0406 0.5091 0.0817 0.074 Uiso 1 1 calc R . .
O9 O 0.0936(4) 0.5582(3) 0.2451(3) 0.0821(19) Uani 1 1 d . . .
O10 O 0.3445(3) 0.4800(3) 0.3100(3) 0.0741(19) Uani 1 1 d . . .
O11 O 0.1332(4) 0.3372(3) 0.2870(3) 0.081(2) Uani 1 1 d . . .
O12 O -0.0744(3) 0.5165(3) 0.0602(3) 0.0708(17) Uani 1 1 d . . .
O13 O -0.1979(4) 0.4817(4) 0.0801(4) 0.119(3) Uani 1 1 d . . .
O14 O -0.0955(5) 0.5507(4) 0.1495(3) 0.131(3) Uani 1 1 d . . .
F1 F -0.1610(4) 0.6526(3) 0.5687(3) 0.127(3) Uani 1 1 d . . .
F2 F -0.2625(4) 0.6030(4) 0.5098(3) 0.147(3) Uani 1 1 d . . .
F3 F -0.1447(5) 0.5866(5) 0.5020(3) 0.171(4) Uani 1 1 d . . .
F4 F -0.2186(4) 0.5962(4) 0.0008(3) 0.135(3) Uani 1 1 d . . .
F5 F -0.2401(4) 0.6265(3) 0.0808(4) 0.132(3) Uani 1 1 d . . .
F6 F -0.1339(4) 0.6578(3) 0.0599(3) 0.119(2) Uani 1 1 d . . .
C1 C -0.1853(7) 0.5935(7) 0.5413(5) 0.092(4) Uani 1 1 d . . .
C2 C 0.0858(5) 0.5021(4) 0.7323(3) 0.054(2) Uani 1 1 d . . .
C3 C 0.2452(5) 0.4660(5) 0.7768(4) 0.061(2) Uani 1 1 d . . .
C4 C 0.1289(5) 0.3645(4) 0.7542(3) 0.056(2) Uani 1 1 d . . .
C5 C -0.1839(6) 0.6062(5) 0.0565(5) 0.073(3) Uani 1 1 d . . .
C6 C 0.1284(5) 0.5140(5) 0.2339(3) 0.052(2) Uani 1 1 d . . .
C7 C 0.2861(5) 0.4641(4) 0.2759(4) 0.055(2) Uani 1 1 d . . .
C8 C 0.1552(5) 0.3772(4) 0.2611(3) 0.048(2) Uani 1 1 d . . .
C11 C 0.1076(4) 0.4763(4) 0.6142(3) 0.0343(16) Uani 1 1 d . . .
C12 C 0.1931(4) 0.4896(4) 0.6366(3) 0.0369(17) Uani 1 1 d . . .
C13 C 0.2343(4) 0.4224(3) 0.6479(3) 0.0344(17) Uani 1 1 d . . .
C14 C 0.1712(4) 0.3704(3) 0.6372(3) 0.0333(16) Uani 1 1 d . . .
C15 C 0.0917(4) 0.4048(4) 0.6183(3) 0.0339(16) Uani 1 1 d . . .
C21 C 0.2323(4) 0.5569(4) 0.6337(3) 0.0391(16) Uani 1 1 d . . .
C22 C 0.2795(4) 0.5646(4) 0.5962(3) 0.0513(19) Uani 1 1 d . . .
H22 H 0.2873 0.5275 0.5740 0.062 Uiso 1 1 calc R . .
C23 C 0.3151(5) 0.6262(4) 0.5914(4) 0.066(2) Uani 1 1 d . . .
H23 H 0.3477 0.6307 0.5664 0.079 Uiso 1 1 calc R . .
C24 C 0.3027(5) 0.6808(5) 0.6231(4) 0.070(3) Uani 1 1 d . . .
H24 H 0.3271 0.7227 0.6199 0.084 Uiso 1 1 calc R . .
C25 C 0.2547(6) 0.6747(5) 0.6594(4) 0.077(3) Uani 1 1 d . . .
H25 H 0.2455 0.7125 0.6804 0.092 Uiso 1 1 calc R . .
C26 C 0.2194(5) 0.6116(4) 0.6652(4) 0.060(2) Uani 1 1 d . . .
H26 H 0.1871 0.6071 0.6904 0.072 Uiso 1 1 calc R . .
C31 C 0.3238(4) 0.4128(4) 0.6619(3) 0.0387(18) Uani 1 1 d . . .
C32 C 0.3544(4) 0.3622(4) 0.6332(3) 0.0470(19) Uani 1 1 d . . .
H32 H 0.3190 0.3322 0.6077 0.056 Uiso 1 1 calc R . .
C33 C 0.4378(5) 0.3569(4) 0.6430(4) 0.063(2) Uani 1 1 d . . .
H33 H 0.4584 0.3235 0.6233 0.075 Uiso 1 1 calc R . .
C34 C 0.4903(5) 0.3999(5) 0.6811(4) 0.069(3) Uani 1 1 d . . .
H34 H 0.5465 0.3945 0.6883 0.083 Uiso 1 1 calc R . .
C35 C 0.4608(5) 0.4514(5) 0.7088(4) 0.063(2) Uani 1 1 d . . .
H35 H 0.4966 0.4819 0.7335 0.076 Uiso 1 1 calc R . .
C36 C 0.3778(4) 0.4572(4) 0.6998(3) 0.049(2) Uani 1 1 d . . .
H36 H 0.3576 0.4911 0.7192 0.059 Uiso 1 1 calc R . .
C41 C 0.1819(4) 0.2955(4) 0.6355(3) 0.0392(17) Uani 1 1 d . . .
C42 C 0.1452(5) 0.2612(4) 0.5840(3) 0.053(2) Uani 1 1 d . . .
H42 H 0.1123 0.2853 0.5521 0.063 Uiso 1 1 calc R . .
C43 C 0.1563(5) 0.1926(4) 0.5790(4) 0.066(3) Uani 1 1 d . . .
H43 H 0.1313 0.1704 0.5437 0.080 Uiso 1 1 calc R . .
C44 C 0.2034(6) 0.1567(5) 0.6249(5) 0.070(3) Uani 1 1 d . . .
H44 H 0.2110 0.1098 0.6213 0.085 Uiso 1 1 calc R . .
C45 C 0.2402(5) 0.1893(4) 0.6771(4) 0.063(2) Uani 1 1 d . . .
H45 H 0.2721 0.1643 0.7088 0.076 Uiso 1 1 calc R . .
C46 C 0.2301(4) 0.2587(4) 0.6828(3) 0.049(2) Uani 1 1 d . . .
H46 H 0.2554 0.2806 0.7181 0.059 Uiso 1 1 calc R . .
C51 C 0.0118(4) 0.3697(4) 0.5933(3) 0.0434(19) Uani 1 1 d . . .
C52 C -0.0321(4) 0.3837(4) 0.5362(3) 0.050(2) Uani 1 1 d . . .
H52 H -0.0131 0.4168 0.5153 0.060 Uiso 1 1 calc R . .
C53 C -0.1032(5) 0.3498(5) 0.5098(4) 0.062(2) Uani 1 1 d . . .
H53 H -0.1325 0.3601 0.4713 0.075 Uiso 1 1 calc R . .
C54 C -0.1317(5) 0.3005(5) 0.5401(4) 0.075(3) Uani 1 1 d . . .
H54 H -0.1790 0.2761 0.5216 0.089 Uiso 1 1 calc R . .
C55 C -0.0902(6) 0.2876(5) 0.5973(5) 0.092(3) Uani 1 1 d . . .
H55 H -0.1102 0.2554 0.6185 0.110 Uiso 1 1 calc R . .
C56 C -0.0189(5) 0.3221(5) 0.6236(4) 0.066(3) Uani 1 1 d . . .
H56 H 0.0091 0.3131 0.6627 0.080 Uiso 1 1 calc R . .
C61 C 0.1380(4) 0.4718(4) 0.1132(3) 0.0366(17) Uani 1 1 d . . .
C62 C 0.2252(4) 0.4819(4) 0.1343(3) 0.0362(17) Uani 1 1 d . . .
C63 C 0.2611(4) 0.4143(3) 0.1503(3) 0.0335(16) Uani 1 1 d . . .
C64 C 0.1962(4) 0.3663(4) 0.1432(3) 0.0339(16) Uani 1 1 d . . .
C65 C 0.1183(4) 0.4023(4) 0.1226(3) 0.0336(16) Uani 1 1 d . . .
C71 C 0.2677(4) 0.5458(4) 0.1281(3) 0.0418(18) Uani 1 1 d . . .
C72 C 0.2488(4) 0.5769(4) 0.0733(4) 0.053(2) Uani 1 1 d . . .
H72 H 0.2077 0.5586 0.0423 0.064 Uiso 1 1 calc R . .
C73 C 0.2896(5) 0.6337(5) 0.0645(4) 0.068(3) Uani 1 1 d . . .
H73 H 0.2758 0.6535 0.0274 0.081 Uiso 1 1 calc R . .
C74 C 0.3509(5) 0.6626(5) 0.1090(5) 0.077(3) Uani 1 1 d . . .
H74 H 0.3783 0.7017 0.1026 0.093 Uiso 1 1 calc R . .
C75 C 0.3701(6) 0.6320(5) 0.1627(5) 0.088(3) Uani 1 1 d . . .
H75 H 0.4117 0.6504 0.1935 0.106 Uiso 1 1 calc R . .
C76 C 0.3293(5) 0.5748(4) 0.1722(4) 0.067(3) Uani 1 1 d . . .
H76 H 0.3437 0.5552 0.2094 0.080 Uiso 1 1 calc R . .
C81 C 0.3497(4) 0.3984(4) 0.1638(3) 0.0410(18) Uani 1 1 d . . .
C82 C 0.3902(5) 0.4165(5) 0.1234(4) 0.068(3) Uani 1 1 d . . .
H82 H 0.3615 0.4390 0.0892 0.082 Uiso 1 1 calc R . .
C83 C 0.4723(6) 0.4019(5) 0.1327(5) 0.088(3) Uani 1 1 d . . .
H83 H 0.4987 0.4144 0.1052 0.106 Uiso 1 1 calc R . .
C84 C 0.5137(5) 0.3688(6) 0.1830(5) 0.090(4) Uani 1 1 d . . .
H84 H 0.5688 0.3584 0.1894 0.108 Uiso 1 1 calc R . .
C85 C 0.4763(5) 0.3506(5) 0.2243(4) 0.078(3) Uani 1 1 d . . .
H85 H 0.5053 0.3283 0.2585 0.094 Uiso 1 1 calc R . .
C86 C 0.3950(5) 0.3659(4) 0.2139(4) 0.060(2) Uani 1 1 d . . .
H86 H 0.3694 0.3537 0.2419 0.072 Uiso 1 1 calc R . .
C91 C 0.2047(4) 0.2901(4) 0.1456(3) 0.0436(18) Uani 1 1 d . . .
C92 C 0.1824(6) 0.2554(5) 0.0937(4) 0.080(3) Uani 1 1 d . . .
H92 H 0.1617 0.2794 0.0588 0.095 Uiso 1 1 calc R . .
C93 C 0.1903(7) 0.1840(5) 0.0923(5) 0.101(4) Uani 1 1 d . . .
H93 H 0.1756 0.1611 0.0565 0.121 Uiso 1 1 calc R . .
C94 C 0.2189(6) 0.1484(5) 0.1425(5) 0.082(3) Uani 1 1 d . . .
H94 H 0.2246 0.1010 0.1418 0.098 Uiso 1 1 calc R . .
C95 C 0.2390(7) 0.1825(5) 0.1933(5) 0.096(4) Uani 1 1 d . . .
H95 H 0.2577 0.1581 0.2282 0.116 Uiso 1 1 calc R . .
C96 C 0.2328(6) 0.2529(5) 0.1955(4) 0.077(3) Uani 1 1 d . . .
H96 H 0.2481 0.2751 0.2316 0.092 Uiso 1 1 calc R . .
C101 C 0.0367(4) 0.3709(4) 0.1015(3) 0.0374(17) Uani 1 1 d . . .
C102 C 0.0049(5) 0.3584(6) 0.0437(4) 0.085(3) Uani 1 1 d . . .
H102 H 0.0337 0.3721 0.0180 0.102 Uiso 1 1 calc R . .
C103 C -0.0696(6) 0.3257(7) 0.0217(5) 0.105(4) Uani 1 1 d . . .
H103 H -0.0892 0.3149 -0.0179 0.126 Uiso 1 1 calc R . .
C104 C -0.1137(5) 0.3096(5) 0.0585(5) 0.086(4) Uani 1 1 d . . .
H104 H -0.1649 0.2892 0.0440 0.103 Uiso 1 1 calc R . .
C105 C -0.0841(5) 0.3228(5) 0.1152(5) 0.089(4) Uani 1 1 d . . .
H105 H -0.1141 0.3106 0.1405 0.107 Uiso 1 1 calc R . .
C106 C -0.0097(5) 0.3543(5) 0.1371(4) 0.063(2) Uani 1 1 d . . .
H106 H 0.0093 0.3645 0.1769 0.076 Uiso 1 1 calc R . .
C201 C -0.0243(6) 0.3013(6) 0.3415(6) 0.085(3) Uani 1 1 d . . .
H201 H 0.0011 0.3428 0.3387 0.102 Uiso 1 1 calc R . .
C202 C -0.0333(7) 0.2829(7) 0.3935(6) 0.095(4) Uani 1 1 d . . .
H202 H -0.0146 0.3115 0.4259 0.114 Uiso 1 1 calc R . .
C203 C -0.0691(7) 0.2238(7) 0.3983(6) 0.100(4) Uani 1 1 d . . .
H203 H -0.0768 0.2116 0.4340 0.120 Uiso 1 1 calc R . .
C204 C -0.0944(8) 0.1813(6) 0.3521(8) 0.111(5) Uani 1 1 d . . .
H204 H -0.1189 0.1396 0.3556 0.134 Uiso 1 1 calc R . .
C205 C -0.0831(8) 0.2012(9) 0.2992(6) 0.115(5) Uani 1 1 d . . .
H205 H -0.0983 0.1721 0.2669 0.138 Uiso 1 1 calc R . .
C206 C -0.0496(7) 0.2634(8) 0.2947(5) 0.093(4) Uani 1 1 d . . .
H206 H -0.0449 0.2786 0.2589 0.111 Uiso 1 1 calc R . .
C301 C 0.3232(9) 0.2687(13) 0.3695(7) 0.128(7) Uani 1 1 d . . .
H301 H 0.2680 0.2693 0.3676 0.153 Uiso 1 1 calc R . .
C302 C 0.3558(12) 0.2124(9) 0.3561(5) 0.114(5) Uani 1 1 d . . .
H302 H 0.3236 0.1735 0.3449 0.137 Uiso 1 1 calc R . .
C303 C 0.4357(12) 0.2106(9) 0.3584(6) 0.125(5) Uani 1 1 d . . .
H303 H 0.4587 0.1710 0.3483 0.150 Uiso 1 1 calc R . .
C304 C 0.4813(9) 0.2671(10) 0.3756(10) 0.178(9) Uani 1 1 d . . .
H304 H 0.5369 0.2667 0.3789 0.213 Uiso 1 1 calc R . .
C305 C 0.4469(12) 0.3222(9) 0.3876(8) 0.166(7) Uani 1 1 d . . .
H305 H 0.4784 0.3616 0.3979 0.199 Uiso 1 1 calc R . .
C306 C 0.3682(14) 0.3247(10) 0.3859(8) 0.151(7) Uani 1 1 d . . .
H306 H 0.3455 0.3645 0.3959 0.182 Uiso 1 1 calc R . .
C401 C -0.4199(6) 0.4829(6) 0.0052(5) 0.075(3) Uani 1 1 d . . .
H401 H -0.3660 0.4707 0.0089 0.090 Uiso 1 1 calc R . .
C402 C -0.4373(8) 0.5312(6) 0.0386(5) 0.099(4) Uani 1 1 d . . .
H402 H -0.3949 0.5544 0.0654 0.118 Uiso 1 1 calc R . .
C403 C -0.4822(8) 0.4523(6) -0.0341(5) 0.098(4) Uani 1 1 d . . .
H403 H -0.4714 0.4193 -0.0589 0.118 Uiso 1 1 calc R . .
C501 C -0.4707(10) 0.4619(11) 0.5447(7) 0.202(10) Uani 1 1 d . . .
H501 H -0.4514 0.4306 0.5750 0.242 Uiso 1 1 calc R . .
C502 C -0.4209(7) 0.4855(8) 0.5173(8) 0.129(5) Uani 1 1 d . . .
H502 H -0.3646 0.4787 0.5316 0.155 Uiso 1 1 calc R . .
C503 C -0.4533(11) 0.5191(10) 0.4692(8) 0.183(8) Uani 1 1 d . . .
H503 H -0.4218 0.5297 0.4445 0.219 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ru1 C2 89.7(3) . . ?
C3 Ru1 C4 91.0(4) . . ?
C2 Ru1 C4 92.9(3) . . ?
C3 Ru1 C15 159.7(3) . . ?
C2 Ru1 C15 106.3(3) . . ?
C4 Ru1 C15 100.4(3) . . ?
C3 Ru1 C14 125.0(3) . . ?
C2 Ru1 C14 144.3(3) . . ?
C4 Ru1 C14 94.7(3) . . ?
C15 Ru1 C14 38.0(2) . . ?
C3 Ru1 C12 101.3(3) . . ?
C2 Ru1 C12 105.4(3) . . ?
C4 Ru1 C12 157.8(3) . . ?
C15 Ru1 C12 62.8(2) . . ?
C14 Ru1 C12 63.1(3) . . ?
C3 Ru1 C13 96.8(3) . . ?
C2 Ru1 C13 143.5(3) . . ?
C4 Ru1 C13 122.7(3) . . ?
C15 Ru1 C13 62.9(2) . . ?
C14 Ru1 C13 37.3(2) . . ?
C12 Ru1 C13 38.1(2) . . ?
C3 Ru1 C11 134.5(3) . . ?
C2 Ru1 C11 89.1(3) . . ?
C4 Ru1 C11 134.4(3) . . ?
C15 Ru1 C11 36.5(2) . . ?
C14 Ru1 C11 61.2(2) . . ?
C12 Ru1 C11 36.3(2) . . ?
C13 Ru1 C11 61.0(2) . . ?
C8 Ru2 C6 91.2(3) . . ?
C8 Ru2 C7 90.6(3) . . ?
C6 Ru2 C7 91.2(3) . . ?
C8 Ru2 C64 96.3(3) . . ?
C6 Ru2 C64 146.4(3) . . ?
C7 Ru2 C64 121.3(3) . . ?
C8 Ru2 C63 124.9(3) . . ?
C6 Ru2 C63 143.3(3) . . ?
C7 Ru2 C63 94.3(3) . . ?
C64 Ru2 C63 37.3(2) . . ?
C8 Ru2 C62 159.1(3) . . ?
C6 Ru2 C62 105.4(3) . . ?
C7 Ru2 C62 101.5(3) . . ?
C64 Ru2 C62 62.9(2) . . ?
C63 Ru2 C62 38.1(2) . . ?
C8 Ru2 C65 100.1(3) . . ?
C6 Ru2 C65 108.4(3) . . ?
C7 Ru2 C65 157.3(3) . . ?
C64 Ru2 C65 38.0(2) . . ?
C63 Ru2 C65 63.2(2) . . ?
C62 Ru2 C65 63.0(2) . . ?
C8 Ru2 C61 133.2(3) . . ?
C6 Ru2 C61 90.6(3) . . ?
C7 Ru2 C61 136.2(3) . . ?
C64 Ru2 C61 60.8(2) . . ?
C63 Ru2 C61 61.1(2) . . ?
C62 Ru2 C61 36.6(2) . . ?
C65 Ru2 C61 36.3(2) . . ?
O6 S1 O5 113.4(4) . . ?
O6 S1 O7 112.9(5) . . ?
O5 S1 O7 117.6(5) . . ?
O6 S1 C1 104.4(5) . . ?
O5 S1 C1 103.5(5) . . ?
O7 S1 C1 103.0(5) . . ?
O14 S2 O13 119.2(6) . . ?
O14 S2 O12 112.5(4) . . ?
O13 S2 O12 114.2(4) . . ?
O14 S2 C5 103.3(5) . . ?
O13 S2 C5 102.2(5) . . ?
O12 S2 C5 102.8(4) . . ?
C11 O1 H1 117(5) . . ?
C61 O8 H8 109.5 . . ?
F3 C1 F2 104.7(9) . . ?
F3 C1 F1 106.3(9) . . ?
F2 C1 F1 105.8(11) . . ?
F3 C1 S1 111.8(10) . . ?
F2 C1 S1 113.9(8) . . ?
F1 C1 S1 113.6(8) . . ?
O2 C2 Ru1 175.4(7) . . ?
O3 C3 Ru1 178.9(9) . . ?
O4 C4 Ru1 177.2(8) . . ?
F4 C5 F6 105.9(9) . . ?
F4 C5 F5 108.7(9) . . ?
F6 C5 F5 106.7(9) . . ?
F4 C5 S2 111.3(7) . . ?
F6 C5 S2 112.9(7) . . ?
F5 C5 S2 111.1(8) . . ?
O9 C6 Ru2 176.8(8) . . ?
O10 C7 Ru2 174.4(7) . . ?
O11 C8 Ru2 175.9(7) . . ?
O1 C11 C12 121.3(6) . . ?
O1 C11 C15 128.4(6) . . ?
C12 C11 C15 110.2(6) . . ?
O1 C11 Ru1 127.2(5) . . ?
C12 C11 Ru1 69.4(4) . . ?
C15 C11 Ru1 69.0(4) . . ?
C11 C12 C13 106.8(6) . . ?
C11 C12 C21 124.7(6) . . ?
C13 C12 C21 126.7(6) . . ?
C11 C12 Ru1 74.3(4) . . ?
C13 C12 Ru1 71.7(4) . . ?
C21 C12 Ru1 131.1(5) . . ?
C14 C13 C12 107.4(6) . . ?
C14 C13 C31 128.3(6) . . ?
C12 C13 C31 124.0(6) . . ?
C14 C13 Ru1 70.6(4) . . ?
C12 C13 Ru1 70.2(4) . . ?
C31 C13 Ru1 128.9(4) . . ?
C13 C14 C15 108.0(6) . . ?
C13 C14 C41 127.4(6) . . ?
C15 C14 C41 123.9(6) . . ?
C13 C14 Ru1 72.1(4) . . ?
C15 C14 Ru1 70.7(4) . . ?
C41 C14 Ru1 130.2(5) . . ?
C11 C15 C14 107.0(6) . . ?
C11 C15 C51 126.3(6) . . ?
C14 C15 C51 124.9(6) . . ?
C11 C15 Ru1 74.5(4) . . ?
C14 C15 Ru1 71.3(3) . . ?
C51 C15 Ru1 131.5(5) . . ?
C26 C21 C22 119.6(7) . . ?
C26 C21 C12 121.4(7) . . ?
C22 C21 C12 118.9(7) . . ?
C23 C22 C21 120.7(8) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.4(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.0(9) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119.5(8) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C32 C31 C36 119.3(7) . . ?
C32 C31 C13 119.6(6) . . ?
C36 C31 C13 120.9(7) . . ?
C33 C32 C31 119.4(7) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.5(8) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.4(8) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C41 C46 118.7(7) . . ?
C42 C41 C14 118.5(6) . . ?
C46 C41 C14 122.7(6) . . ?
C43 C42 C41 121.1(8) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.3(9) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.0(8) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.5(8) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 119.5(8) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C56 C51 C52 118.3(7) . . ?
C56 C51 C15 123.2(7) . . ?
C52 C51 C15 118.4(7) . . ?
C53 C52 C51 120.9(8) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.1(8) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.6(8) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 119.8(9) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 121.1(8) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
O8 C61 C65 128.7(6) . . ?
O8 C61 C62 121.3(6) . . ?
C65 C61 C62 109.9(6) . . ?
O8 C61 Ru2 127.0(5) . . ?
C65 C61 Ru2 68.8(4) . . ?
C62 C61 Ru2 68.4(4) . . ?
C61 C62 C63 106.4(6) . . ?
C61 C62 C71 124.8(6) . . ?
C63 C62 C71 127.7(6) . . ?
C61 C62 Ru2 75.1(4) . . ?
C63 C62 Ru2 70.1(4) . . ?
C71 C62 Ru2 129.7(5) . . ?
C64 C63 C62 108.1(5) . . ?
C64 C63 C81 126.7(6) . . ?
C62 C63 C81 124.7(6) . . ?
C64 C63 Ru2 71.3(4) . . ?
C62 C63 Ru2 71.8(4) . . ?
C81 C63 Ru2 128.7(5) . . ?
C63 C64 C65 109.0(6) . . ?
C63 C64 C91 126.0(6) . . ?
C65 C64 C91 124.2(6) . . ?
C63 C64 Ru2 71.4(4) . . ?
C65 C64 Ru2 72.2(4) . . ?
C91 C64 Ru2 130.8(5) . . ?
C61 C65 C64 106.1(6) . . ?
C61 C65 C101 125.8(6) . . ?
C64 C65 C101 126.5(6) . . ?
C61 C65 Ru2 74.9(4) . . ?
C64 C65 Ru2 69.8(4) . . ?
C101 C65 Ru2 131.5(5) . . ?
C76 C71 C72 117.0(7) . . ?
C76 C71 C62 124.2(7) . . ?
C72 C71 C62 118.6(7) . . ?
C73 C72 C71 120.9(8) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C72 C73 C74 121.7(8) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C75 C74 C73 117.7(8) . . ?
C75 C74 H74 121.1 . . ?
C73 C74 H74 121.1 . . ?
C74 C75 C76 121.2(9) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C75 C76 C71 121.5(8) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C86 C81 C82 116.9(7) . . ?
C86 C81 C63 124.4(7) . . ?
C82 C81 C63 118.7(7) . . ?
C83 C82 C81 121.7(8) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
C84 C83 C82 118.6(9) . . ?
C84 C83 H83 120.7 . . ?
C82 C83 H83 120.7 . . ?
C83 C84 C85 121.6(8) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
C84 C85 C86 118.4(8) . . ?
C84 C85 H85 120.8 . . ?
C86 C85 H85 120.8 . . ?
C85 C86 C81 122.8(8) . . ?
C85 C86 H86 118.6 . . ?
C81 C86 H86 118.6 . . ?
C96 C91 C92 117.6(8) . . ?
C96 C91 C64 124.9(7) . . ?
C92 C91 C64 117.5(7) . . ?
C91 C92 C93 120.8(9) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 H92 119.6 . . ?
C94 C93 C92 120.3(10) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C95 C94 C93 118.6(9) . . ?
C95 C94 H94 120.7 . . ?
C93 C94 H94 120.7 . . ?
C94 C95 C96 121.9(10) . . ?
C94 C95 H95 119.1 . . ?
C96 C95 H95 119.1 . . ?
C91 C96 C95 120.7(9) . . ?
C91 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C102 C101 C106 117.5(7) . . ?
C102 C101 C65 118.8(7) . . ?
C106 C101 C65 123.6(7) . . ?
C101 C102 C103 121.4(9) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C104 C103 C102 119.3(10) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C105 C104 C103 119.9(9) . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.9(10) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 120.9(9) . . ?
C101 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C206 C201 C202 122.7(12) . . ?
C206 C201 H201 118.7 . . ?
C202 C201 H201 118.7 . . ?
C203 C202 C201 119.5(12) . . ?
C203 C202 H202 120.3 . . ?
C201 C202 H202 120.3 . . ?
C202 C203 C204 120.8(13) . . ?
C202 C203 H203 119.6 . . ?
C204 C203 H203 119.6 . . ?
C203 C204 C205 118.4(13) . . ?
C203 C204 H204 120.8 . . ?
C205 C204 H204 120.8 . . ?
C206 C205 C204 119.7(12) . . ?
C206 C205 H205 120.2 . . ?
C204 C205 H205 120.2 . . ?
C201 C206 C205 118.8(13) . . ?
C201 C206 H206 120.6 . . ?
C205 C206 H206 120.6 . . ?
C302 C301 C306 120.7(17) . . ?
C302 C301 H301 119.7 . . ?
C306 C301 H301 119.7 . . ?
C301 C302 C303 120.5(16) . . ?
C301 C302 H302 119.7 . . ?
C303 C302 H302 119.7 . . ?
C304 C303 C302 118.7(15) . . ?
C304 C303 H303 120.7 . . ?
C302 C303 H303 120.7 . . ?
C305 C304 C303 119.2(15) . . ?
C305 C304 H304 120.4 . . ?
C303 C304 H304 120.4 . . ?
C304 C305 C306 122.8(17) . . ?
C304 C305 H305 118.6 . . ?
C306 C305 H305 118.6 . . ?
C301 C306 C305 118.1(18) . . ?
C301 C306 H306 121.0 . . ?
C305 C306 H306 121.0 . . ?
C402 C401 C403 117.9(10) . . ?
C402 C401 H401 121.0 . . ?
C403 C401 H401 121.0 . . ?
C401 C402 C403 120.7(10) . 3_465 ?
C401 C402 H402 119.6 . . ?
C403 C402 H402 119.6 3_465 . ?
C401 C403 C402 121.3(10) . 3_465 ?
C401 C403 H403 119.3 . . ?
C402 C403 H403 119.3 3_465 . ?
C503 C501 C502 121.6(15) 3_466 . ?
C503 C501 H501 119.2 3_466 . ?
C502 C501 H501 119.2 . . ?
C503 C502 C501 116.8(13) . . ?
C503 C502 H502 121.6 . . ?
C501 C502 H502 121.6 . . ?
C502 C503 C501 120.6(14) . 3_466 ?
C502 C503 H503 119.7 . . ?
C501 C503 H503 119.7 3_466 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C3 1.918(9) . ?
Ru1 C2 1.925(9) . ?
Ru1 C4 1.927(9) . ?
Ru1 C15 2.243(7) . ?
Ru1 C14 2.250(6) . ?
Ru1 C12 2.251(7) . ?
Ru1 C13 2.271(7) . ?
Ru1 C11 2.314(7) . ?
Ru2 C8 1.926(9) . ?
Ru2 C6 1.929(9) . ?
Ru2 C7 1.937(9) . ?
Ru2 C64 2.221(7) . ?
Ru2 C63 2.222(6) . ?
Ru2 C62 2.245(7) . ?
Ru2 C65 2.253(6) . ?
Ru2 C61 2.334(7) . ?
S1 O6 1.423(6) . ?
S1 O5 1.433(6) . ?
S1 O7 1.447(6) . ?
S1 C1 1.746(12) . ?
S2 O14 1.404(7) . ?
S2 O13 1.417(6) . ?
S2 O12 1.433(6) . ?
S2 C5 1.808(10) . ?
O1 C11 1.325(8) . ?
O1 H1 0.91(8) . ?
O2 C2 1.132(9) . ?
O3 C3 1.136(9) . ?
O4 C4 1.128(9) . ?
O8 C61 1.317(8) . ?
O8 H8 0.8200 . ?
O9 C6 1.123(9) . ?
O10 C7 1.130(8) . ?
O11 C8 1.127(9) . ?
F1 C1 1.330(12) . ?
F2 C1 1.325(12) . ?
F3 C1 1.325(11) . ?
F4 C5 1.299(10) . ?
F5 C5 1.320(10) . ?
F6 C5 1.307(11) . ?
C11 C12 1.425(9) . ?
C11 C15 1.430(9) . ?
C12 C13 1.476(9) . ?
C12 C21 1.486(9) . ?
C13 C14 1.447(9) . ?
C13 C31 1.477(9) . ?
C14 C15 1.463(9) . ?
C14 C41 1.475(9) . ?
C15 C51 1.487(9) . ?
C21 C26 1.359(10) . ?
C21 C22 1.375(9) . ?
C22 C23 1.367(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.387(9) . ?
C31 C36 1.389(9) . ?
C32 C33 1.377(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.379(9) . ?
C41 C46 1.386(9) . ?
C42 C43 1.362(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.350(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.375(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(10) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.371(10) . ?
C51 C52 1.375(9) . ?
C52 C53 1.364(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.365(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.373(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C65 1.430(9) . ?
C61 C62 1.439(9) . ?
C62 C63 1.457(9) . ?
C62 C71 1.472(9) . ?
C63 C64 1.422(9) . ?
C63 C81 1.485(9) . ?
C64 C65 1.458(9) . ?
C64 C91 1.494(10) . ?
C65 C101 1.471(9) . ?
C71 C76 1.373(10) . ?
C71 C72 1.390(10) . ?
C72 C73 1.357(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.374(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.363(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.370(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C86 1.372(10) . ?
C81 C82 1.387(10) . ?
C82 C83 1.383(11) . ?
C82 H82 0.9300 . ?
C83 C84 1.363(13) . ?
C83 H83 0.9300 . ?
C84 C85 1.369(13) . ?
C84 H84 0.9300 . ?
C85 C86 1.370(10) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C96 1.355(10) . ?
C91 C92 1.363(10) . ?
C92 C93 1.400(12) . ?
C92 H92 0.9300 . ?
C93 C94 1.347(13) . ?
C93 H93 0.9300 . ?
C94 C95 1.335(12) . ?
C94 H94 0.9300 . ?
C95 C96 1.380(12) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C101 C102 1.348(10) . ?
C101 C106 1.359(10) . ?
C102 C103 1.383(12) . ?
C102 H102 0.9300 . ?
C103 C104 1.349(14) . ?
C103 H103 0.9300 . ?
C104 C105 1.323(13) . ?
C104 H104 0.9300 . ?
C105 C106 1.369(11) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C201 C206 1.302(14) . ?
C201 C202 1.343(14) . ?
C201 H201 0.9300 . ?
C202 C203 1.327(15) . ?
C202 H202 0.9300 . ?
C203 C204 1.343(16) . ?
C203 H203 0.9300 . ?
C204 C205 1.387(17) . ?
C204 H204 0.9300 . ?
C205 C206 1.360(17) . ?
C205 H205 0.9300 . ?
C206 H206 0.9300 . ?
C301 C302 1.312(19) . ?
C301 C306 1.33(2) . ?
C301 H301 0.9300 . ?
C302 C303 1.350(17) . ?
C302 H302 0.9300 . ?
C303 C304 1.343(18) . ?
C303 H303 0.9300 . ?
C304 C305 1.297(19) . ?
C304 H304 0.9300 . ?
C305 C306 1.333(19) . ?
C305 H305 0.9300 . ?
C306 H306 0.9300 . ?
C401 C402 1.322(13) . ?
C401 C403 1.335(13) . ?
C401 H401 0.9300 . ?
C402 C403 1.386(13) 3_465 ?
C402 H402 0.9300 . ?
C403 C402 1.386(13) 3_465 ?
C403 H403 0.9300 . ?
C501 C503 1.296(17) 3_466 ?
C501 C502 1.300(17) . ?
C501 H501 0.9300 . ?
C502 C503 1.296(16) . ?
C502 H502 0.9300 . ?
C503 C501 1.296(17) 3_466 ?
C503 H503 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 S1 C1 F3 176.7(8) . . . . ?
O5 S1 C1 F3 57.8(9) . . . . ?
O7 S1 C1 F3 -65.2(9) . . . . ?
O6 S1 C1 F2 -65.0(10) . . . . ?
O5 S1 C1 F2 176.1(9) . . . . ?
O7 S1 C1 F2 53.2(10) . . . . ?
O6 S1 C1 F1 56.3(9) . . . . ?
O5 S1 C1 F1 -62.6(10) . . . . ?
O7 S1 C1 F1 174.5(8) . . . . ?
O14 S2 C5 F4 176.7(8) . . . . ?
O13 S2 C5 F4 -59.0(9) . . . . ?
O12 S2 C5 F4 59.6(9) . . . . ?
O14 S2 C5 F6 57.8(9) . . . . ?
O13 S2 C5 F6 -178.0(8) . . . . ?
O12 S2 C5 F6 -59.4(8) . . . . ?
O14 S2 C5 F5 -62.0(9) . . . . ?
O13 S2 C5 F5 62.2(9) . . . . ?
O12 S2 C5 F5 -179.2(7) . . . . ?
C3 Ru1 C11 O1 -85.1(7) . . . . ?
C2 Ru1 C11 O1 3.6(6) . . . . ?
C4 Ru1 C11 O1 96.8(7) . . . . ?
C15 Ru1 C11 O1 123.0(8) . . . . ?
C14 Ru1 C11 O1 162.7(7) . . . . ?
C12 Ru1 C11 O1 -114.4(8) . . . . ?
C13 Ru1 C11 O1 -154.4(7) . . . . ?
C3 Ru1 C11 C12 29.2(6) . . . . ?
C2 Ru1 C11 C12 117.9(5) . . . . ?
C4 Ru1 C11 C12 -148.9(5) . . . . ?
C15 Ru1 C11 C12 -122.7(6) . . . . ?
C14 Ru1 C11 C12 -82.9(4) . . . . ?
C13 Ru1 C11 C12 -40.0(4) . . . . ?
C3 Ru1 C11 C15 151.9(5) . . . . ?
C2 Ru1 C11 C15 -119.4(5) . . . . ?
C4 Ru1 C11 C15 -26.2(6) . . . . ?
C14 Ru1 C11 C15 39.7(4) . . . . ?
C12 Ru1 C11 C15 122.7(6) . . . . ?
C13 Ru1 C11 C15 82.6(4) . . . . ?
O1 C11 C12 C13 -173.4(6) . . . . ?
C15 C11 C12 C13 7.9(8) . . . . ?
Ru1 C11 C12 C13 64.8(4) . . . . ?
O1 C11 C12 C21 -7.7(11) . . . . ?
C15 C11 C12 C21 173.6(7) . . . . ?
Ru1 C11 C12 C21 -129.5(7) . . . . ?
O1 C11 C12 Ru1 121.9(6) . . . . ?
C15 C11 C12 Ru1 -56.9(5) . . . . ?
C3 Ru1 C12 C11 -159.2(4) . . . . ?
C2 Ru1 C12 C11 -66.4(5) . . . . ?
C4 Ru1 C12 C11 78.2(9) . . . . ?
C15 Ru1 C12 C11 34.3(4) . . . . ?
C14 Ru1 C12 C11 77.2(4) . . . . ?
C13 Ru1 C12 C11 114.2(6) . . . . ?
C3 Ru1 C12 C13 86.6(4) . . . . ?
C2 Ru1 C12 C13 179.4(4) . . . . ?
C4 Ru1 C12 C13 -36.0(10) . . . . ?
C15 Ru1 C12 C13 -79.9(4) . . . . ?
C14 Ru1 C12 C13 -37.0(3) . . . . ?
C11 Ru1 C12 C13 -114.2(6) . . . . ?
C3 Ru1 C12 C21 -36.5(7) . . . . ?
C2 Ru1 C12 C21 56.3(7) . . . . ?
C4 Ru1 C12 C21 -159.1(8) . . . . ?
C15 Ru1 C12 C21 157.0(7) . . . . ?
C14 Ru1 C12 C21 -160.2(7) . . . . ?
C13 Ru1 C12 C21 -123.1(8) . . . . ?
C11 Ru1 C12 C21 122.7(8) . . . . ?
C11 C12 C13 C14 -5.4(7) . . . . ?
C21 C12 C13 C14 -170.8(6) . . . . ?
Ru1 C12 C13 C14 61.1(4) . . . . ?
C11 C12 C13 C31 169.2(6) . . . . ?
C21 C12 C13 C31 3.9(11) . . . . ?
Ru1 C12 C13 C31 -124.3(6) . . . . ?
C11 C12 C13 Ru1 -66.5(5) . . . . ?
C21 C12 C13 Ru1 128.1(7) . . . . ?
C3 Ru1 C13 C14 142.7(4) . . . . ?
C2 Ru1 C13 C14 -118.6(5) . . . . ?
C4 Ru1 C13 C14 47.0(5) . . . . ?
C15 Ru1 C13 C14 -38.0(4) . . . . ?
C12 Ru1 C13 C14 -117.7(5) . . . . ?
C11 Ru1 C13 C14 -79.5(4) . . . . ?
C3 Ru1 C13 C12 -99.6(4) . . . . ?
C2 Ru1 C13 C12 -0.9(7) . . . . ?
C4 Ru1 C13 C12 164.7(4) . . . . ?
C15 Ru1 C13 C12 79.7(4) . . . . ?
C14 Ru1 C13 C12 117.7(5) . . . . ?
C11 Ru1 C13 C12 38.2(4) . . . . ?
C3 Ru1 C13 C31 18.7(6) . . . . ?
C2 Ru1 C13 C31 117.4(7) . . . . ?
C4 Ru1 C13 C31 -77.0(7) . . . . ?
C15 Ru1 C13 C31 -162.0(7) . . . . ?
C14 Ru1 C13 C31 -124.0(8) . . . . ?
C12 Ru1 C13 C31 118.3(7) . . . . ?
C11 Ru1 C13 C31 156.5(7) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C31 C13 C14 C15 -173.2(6) . . . . ?
Ru1 C13 C14 C15 62.0(4) . . . . ?
C12 C13 C14 C41 171.8(6) . . . . ?
C31 C13 C14 C41 -2.6(11) . . . . ?
Ru1 C13 C14 C41 -127.4(7) . . . . ?
C12 C13 C14 Ru1 -60.9(4) . . . . ?
C31 C13 C14 Ru1 124.8(7) . . . . ?
C3 Ru1 C14 C13 -47.3(5) . . . . ?
C2 Ru1 C14 C13 116.6(5) . . . . ?
C4 Ru1 C14 C13 -141.9(4) . . . . ?
C15 Ru1 C14 C13 117.2(6) . . . . ?
C12 Ru1 C14 C13 37.8(4) . . . . ?
C11 Ru1 C14 C13 79.0(4) . . . . ?
C3 Ru1 C14 C15 -164.5(4) . . . . ?
C2 Ru1 C14 C15 -0.6(7) . . . . ?
C4 Ru1 C14 C15 101.0(4) . . . . ?
C12 Ru1 C14 C15 -79.4(4) . . . . ?
C13 Ru1 C14 C15 -117.2(6) . . . . ?
C11 Ru1 C14 C15 -38.2(4) . . . . ?
C3 Ru1 C14 C41 77.0(7) . . . . ?
C2 Ru1 C14 C41 -119.2(7) . . . . ?
C4 Ru1 C14 C41 -17.6(7) . . . . ?
C15 Ru1 C14 C41 -118.6(8) . . . . ?
C12 Ru1 C14 C41 162.0(7) . . . . ?
C13 Ru1 C14 C41 124.2(8) . . . . ?
C11 Ru1 C14 C41 -156.8(7) . . . . ?
O1 C11 C15 C14 174.1(6) . . . . ?
C12 C11 C15 C14 -7.2(8) . . . . ?
Ru1 C11 C15 C14 -64.3(4) . . . . ?
O1 C11 C15 C51 9.0(12) . . . . ?
C12 C11 C15 C51 -172.4(6) . . . . ?
Ru1 C11 C15 C51 130.5(7) . . . . ?
O1 C11 C15 Ru1 -121.5(7) . . . . ?
C12 C11 C15 Ru1 57.1(5) . . . . ?
C13 C14 C15 C11 3.6(7) . . . . ?
C41 C14 C15 C11 -167.4(6) . . . . ?
Ru1 C14 C15 C11 66.5(5) . . . . ?
C13 C14 C15 C51 169.0(6) . . . . ?
C41 C14 C15 C51 -2.0(11) . . . . ?
Ru1 C14 C15 C51 -128.1(7) . . . . ?
C13 C14 C15 Ru1 -62.9(4) . . . . ?
C41 C14 C15 Ru1 126.1(7) . . . . ?
C3 Ru1 C15 C11 -75.3(10) . . . . ?
C2 Ru1 C15 C11 65.2(5) . . . . ?
C4 Ru1 C15 C11 161.3(5) . . . . ?
C14 Ru1 C15 C11 -114.5(6) . . . . ?
C12 Ru1 C15 C11 -34.1(4) . . . . ?
C13 Ru1 C15 C11 -77.2(4) . . . . ?
C3 Ru1 C15 C14 39.2(10) . . . . ?
C2 Ru1 C15 C14 179.6(4) . . . . ?
C4 Ru1 C15 C14 -84.2(5) . . . . ?
C12 Ru1 C15 C14 80.4(4) . . . . ?
C13 Ru1 C15 C14 37.3(4) . . . . ?
C11 Ru1 C15 C14 114.5(6) . . . . ?
C3 Ru1 C15 C51 159.6(9) . . . . ?
C2 Ru1 C15 C51 -59.9(7) . . . . ?
C4 Ru1 C15 C51 36.2(7) . . . . ?
C14 Ru1 C15 C51 120.4(8) . . . . ?
C12 Ru1 C15 C51 -159.2(7) . . . . ?
C13 Ru1 C15 C51 157.8(7) . . . . ?
C11 Ru1 C15 C51 -125.1(8) . . . . ?
C11 C12 C21 C26 68.0(10) . . . . ?
C13 C12 C21 C26 -129.1(8) . . . . ?
Ru1 C12 C21 C26 -31.6(10) . . . . ?
C11 C12 C21 C22 -108.8(8) . . . . ?
C13 C12 C21 C22 54.0(10) . . . . ?
Ru1 C12 C21 C22 151.5(6) . . . . ?
C26 C21 C22 C23 1.6(12) . . . . ?
C12 C21 C22 C23 178.5(7) . . . . ?
C21 C22 C23 C24 -1.2(13) . . . . ?
C22 C23 C24 C25 -0.3(14) . . . . ?
C23 C24 C25 C26 1.3(15) . . . . ?
C22 C21 C26 C25 -0.6(12) . . . . ?
C12 C21 C26 C25 -177.5(7) . . . . ?
C24 C25 C26 C21 -0.8(14) . . . . ?
C14 C13 C31 C32 40.2(10) . . . . ?
C12 C13 C31 C32 -133.3(7) . . . . ?
Ru1 C13 C31 C32 135.5(6) . . . . ?
C14 C13 C31 C36 -145.1(7) . . . . ?
C12 C13 C31 C36 41.5(10) . . . . ?
Ru1 C13 C31 C36 -49.7(9) . . . . ?
C36 C31 C32 C33 0.1(11) . . . . ?
C13 C31 C32 C33 175.0(7) . . . . ?
C31 C32 C33 C34 1.0(12) . . . . ?
C32 C33 C34 C35 -2.5(14) . . . . ?
C33 C34 C35 C36 2.8(14) . . . . ?
C34 C35 C36 C31 -1.6(12) . . . . ?
C32 C31 C36 C35 0.2(11) . . . . ?
C13 C31 C36 C35 -174.6(7) . . . . ?
C13 C14 C41 C42 -118.1(8) . . . . ?
C15 C14 C41 C42 51.2(10) . . . . ?
Ru1 C14 C41 C42 143.9(6) . . . . ?
C13 C14 C41 C46 59.0(11) . . . . ?
C15 C14 C41 C46 -131.7(7) . . . . ?
Ru1 C14 C41 C46 -39.0(10) . . . . ?
C46 C41 C42 C43 -0.5(12) . . . . ?
C14 C41 C42 C43 176.7(7) . . . . ?
C41 C42 C43 C44 0.4(14) . . . . ?
C42 C43 C44 C45 0.2(14) . . . . ?
C43 C44 C45 C46 -0.7(14) . . . . ?
C44 C45 C46 C41 0.5(13) . . . . ?
C42 C41 C46 C45 0.1(12) . . . . ?
C14 C41 C46 C45 -177.0(7) . . . . ?
C11 C15 C51 C56 -135.6(9) . . . . ?
C14 C15 C51 C56 61.8(11) . . . . ?
Ru1 C15 C51 C56 -33.6(11) . . . . ?
C11 C15 C51 C52 46.9(11) . . . . ?
C14 C15 C51 C52 -115.7(8) . . . . ?
Ru1 C15 C51 C52 148.9(6) . . . . ?
C56 C51 C52 C53 -1.8(12) . . . . ?
C15 C51 C52 C53 175.8(7) . . . . ?
C51 C52 C53 C54 -0.5(13) . . . . ?
C52 C53 C54 C55 2.5(15) . . . . ?
C53 C54 C55 C56 -2.3(16) . . . . ?
C52 C51 C56 C55 2.1(13) . . . . ?
C15 C51 C56 C55 -175.4(9) . . . . ?
C54 C55 C56 C51 -0.1(16) . . . . ?
C8 Ru2 C61 O8 94.0(7) . . . . ?
C6 Ru2 C61 O8 1.9(6) . . . . ?
C7 Ru2 C61 O8 -90.5(7) . . . . ?
C64 Ru2 C61 O8 163.4(7) . . . . ?
C63 Ru2 C61 O8 -153.7(7) . . . . ?
C62 Ru2 C61 O8 -113.7(8) . . . . ?
C65 Ru2 C61 O8 123.2(8) . . . . ?
C8 Ru2 C61 C65 -29.2(6) . . . . ?
C6 Ru2 C61 C65 -121.3(4) . . . . ?
C7 Ru2 C61 C65 146.3(5) . . . . ?
C64 Ru2 C61 C65 40.2(4) . . . . ?
C63 Ru2 C61 C65 83.1(4) . . . . ?
C62 Ru2 C61 C65 123.1(6) . . . . ?
C8 Ru2 C61 C62 -152.3(5) . . . . ?
C6 Ru2 C61 C62 115.5(5) . . . . ?
C7 Ru2 C61 C62 23.2(6) . . . . ?
C64 Ru2 C61 C62 -83.0(4) . . . . ?
C63 Ru2 C61 C62 -40.0(4) . . . . ?
C65 Ru2 C61 C62 -123.1(6) . . . . ?
O8 C61 C62 C63 -175.3(6) . . . . ?
C65 C61 C62 C63 7.4(8) . . . . ?
Ru2 C61 C62 C63 63.6(5) . . . . ?
O8 C61 C62 C71 -7.1(11) . . . . ?
C65 C61 C62 C71 175.6(7) . . . . ?
Ru2 C61 C62 C71 -128.3(7) . . . . ?
O8 C61 C62 Ru2 121.1(6) . . . . ?
C65 C61 C62 Ru2 -56.1(5) . . . . ?
C8 Ru2 C62 C61 71.9(9) . . . . ?
C6 Ru2 C62 C61 -69.4(5) . . . . ?
C7 Ru2 C62 C61 -163.9(4) . . . . ?
C64 Ru2 C62 C61 76.7(4) . . . . ?
C63 Ru2 C62 C61 114.0(6) . . . . ?
C65 Ru2 C62 C61 33.8(4) . . . . ?
C8 Ru2 C62 C63 -42.1(9) . . . . ?
C6 Ru2 C62 C63 176.6(4) . . . . ?
C7 Ru2 C62 C63 82.2(4) . . . . ?
C64 Ru2 C62 C63 -37.3(4) . . . . ?
C65 Ru2 C62 C63 -80.2(4) . . . . ?
C61 Ru2 C62 C63 -114.0(6) . . . . ?
C8 Ru2 C62 C71 -165.1(7) . . . . ?
C6 Ru2 C62 C71 53.7(6) . . . . ?
C7 Ru2 C62 C71 -40.8(7) . . . . ?
C64 Ru2 C62 C71 -160.3(7) . . . . ?
C63 Ru2 C62 C71 -123.0(7) . . . . ?
C65 Ru2 C62 C71 156.8(7) . . . . ?
C61 Ru2 C62 C71 123.0(8) . . . . ?
C61 C62 C63 C64 -4.5(8) . . . . ?
C71 C62 C63 C64 -172.2(7) . . . . ?
Ru2 C62 C63 C64 62.4(5) . . . . ?
C61 C62 C63 C81 168.1(6) . . . . ?
C71 C62 C63 C81 0.4(12) . . . . ?
Ru2 C62 C63 C81 -124.9(7) . . . . ?
C61 C62 C63 Ru2 -66.9(5) . . . . ?
C71 C62 C63 Ru2 125.4(7) . . . . ?
C8 Ru2 C63 C64 45.9(5) . . . . ?
C6 Ru2 C63 C64 -122.6(5) . . . . ?
C7 Ru2 C63 C64 139.6(4) . . . . ?
C62 Ru2 C63 C64 -117.2(5) . . . . ?
C65 Ru2 C63 C64 -37.6(4) . . . . ?
C61 Ru2 C63 C64 -78.7(4) . . . . ?
C8 Ru2 C63 C62 163.1(4) . . . . ?
C6 Ru2 C63 C62 -5.4(6) . . . . ?
C7 Ru2 C63 C62 -103.2(4) . . . . ?
C64 Ru2 C63 C62 117.2(5) . . . . ?
C65 Ru2 C63 C62 79.6(4) . . . . ?
C61 Ru2 C63 C62 38.4(4) . . . . ?
C8 Ru2 C63 C81 -76.6(7) . . . . ?
C6 Ru2 C63 C81 114.9(7) . . . . ?
C7 Ru2 C63 C81 17.1(7) . . . . ?
C64 Ru2 C63 C81 -122.5(8) . . . . ?
C62 Ru2 C63 C81 120.3(8) . . . . ?
C65 Ru2 C63 C81 -160.0(7) . . . . ?
C61 Ru2 C63 C81 158.8(7) . . . . ?
C62 C63 C64 C65 0.0(8) . . . . ?
C81 C63 C64 C65 -172.4(6) . . . . ?
Ru2 C63 C64 C65 62.8(5) . . . . ?
C62 C63 C64 C91 169.8(7) . . . . ?
C81 C63 C64 C91 -2.7(11) . . . . ?
Ru2 C63 C64 C91 -127.4(7) . . . . ?
C62 C63 C64 Ru2 -62.8(5) . . . . ?
C81 C63 C64 Ru2 124.8(7) . . . . ?
C8 Ru2 C64 C63 -143.7(4) . . . . ?
C6 Ru2 C64 C63 114.6(6) . . . . ?
C7 Ru2 C64 C63 -49.2(5) . . . . ?
C62 Ru2 C64 C63 38.0(4) . . . . ?
C65 Ru2 C64 C63 117.9(5) . . . . ?
C61 Ru2 C64 C63 79.6(4) . . . . ?
C8 Ru2 C64 C65 98.4(4) . . . . ?
C6 Ru2 C64 C65 -3.3(7) . . . . ?
C7 Ru2 C64 C65 -167.1(4) . . . . ?
C63 Ru2 C64 C65 -117.9(5) . . . . ?
C62 Ru2 C64 C65 -79.9(4) . . . . ?
C61 Ru2 C64 C65 -38.3(4) . . . . ?
C8 Ru2 C64 C91 -21.8(7) . . . . ?
C6 Ru2 C64 C91 -123.5(7) . . . . ?
C7 Ru2 C64 C91 72.7(7) . . . . ?
C63 Ru2 C64 C91 121.9(8) . . . . ?
C62 Ru2 C64 C91 159.9(7) . . . . ?
C65 Ru2 C64 C91 -120.2(8) . . . . ?
C61 Ru2 C64 C91 -158.4(7) . . . . ?
O8 C61 C65 C64 175.6(7) . . . . ?
C62 C61 C65 C64 -7.4(8) . . . . ?
Ru2 C61 C65 C64 -63.3(4) . . . . ?
O8 C61 C65 C101 9.6(12) . . . . ?
C62 C61 C65 C101 -173.4(6) . . . . ?
Ru2 C61 C65 C101 130.7(7) . . . . ?
O8 C61 C65 Ru2 -121.1(7) . . . . ?
C62 C61 C65 Ru2 55.9(5) . . . . ?
C63 C64 C65 C61 4.5(7) . . . . ?
C91 C64 C65 C61 -165.5(6) . . . . ?
Ru2 C64 C65 C61 66.8(5) . . . . ?
C63 C64 C65 C101 170.4(6) . . . . ?
C91 C64 C65 C101 0.4(11) . . . . ?
Ru2 C64 C65 C101 -127.4(7) . . . . ?
C63 C64 C65 Ru2 -62.3(5) . . . . ?
C91 C64 C65 Ru2 127.7(7) . . . . ?
C8 Ru2 C65 C61 158.8(4) . . . . ?
C6 Ru2 C65 C61 64.2(5) . . . . ?
C7 Ru2 C65 C61 -84.4(9) . . . . ?
C64 Ru2 C65 C61 -113.9(5) . . . . ?
C63 Ru2 C65 C61 -77.0(4) . . . . ?
C62 Ru2 C65 C61 -34.1(4) . . . . ?
C8 Ru2 C65 C64 -87.3(4) . . . . ?
C6 Ru2 C65 C64 178.1(4) . . . . ?
C7 Ru2 C65 C64 29.5(10) . . . . ?
C63 Ru2 C65 C64 36.9(4) . . . . ?
C62 Ru2 C65 C64 79.8(4) . . . . ?
C61 Ru2 C65 C64 113.9(5) . . . . ?
C8 Ru2 C65 C101 34.1(7) . . . . ?
C6 Ru2 C65 C101 -60.6(7) . . . . ?
C7 Ru2 C65 C101 150.9(8) . . . . ?
C64 Ru2 C65 C101 121.3(8) . . . . ?
C63 Ru2 C65 C101 158.2(7) . . . . ?
C62 Ru2 C65 C101 -158.8(7) . . . . ?
C61 Ru2 C65 C101 -124.8(8) . . . . ?
C61 C62 C71 C76 135.7(8) . . . . ?
C63 C62 C71 C76 -58.7(11) . . . . ?
Ru2 C62 C71 C76 36.1(10) . . . . ?
C61 C62 C71 C72 -48.9(10) . . . . ?
C63 C62 C71 C72 116.7(8) . . . . ?
Ru2 C62 C71 C72 -148.6(6) . . . . ?
C76 C71 C72 C73 -0.5(12) . . . . ?
C62 C71 C72 C73 -176.1(7) . . . . ?
C71 C72 C73 C74 0.1(13) . . . . ?
C72 C73 C74 C75 0.4(14) . . . . ?
C73 C74 C75 C76 -0.6(16) . . . . ?
C74 C75 C76 C71 0.2(16) . . . . ?
C72 C71 C76 C75 0.3(13) . . . . ?
C62 C71 C76 C75 175.8(8) . . . . ?
C64 C63 C81 C86 -61.4(11) . . . . ?
C62 C63 C81 C86 127.3(8) . . . . ?
Ru2 C63 C81 C86 33.4(11) . . . . ?
C64 C63 C81 C82 117.7(9) . . . . ?
C62 C63 C81 C82 -53.5(10) . . . . ?
Ru2 C63 C81 C82 -147.5(7) . . . . ?
C86 C81 C82 C83 0.6(13) . . . . ?
C63 C81 C82 C83 -178.6(8) . . . . ?
C81 C82 C83 C84 0.0(16) . . . . ?
C82 C83 C84 C85 -0.6(17) . . . . ?
C83 C84 C85 C86 0.4(17) . . . . ?
C84 C85 C86 C81 0.3(15) . . . . ?
C82 C81 C86 C85 -0.8(13) . . . . ?
C63 C81 C86 C85 178.4(8) . . . . ?
C63 C64 C91 C96 76.8(11) . . . . ?
C65 C64 C91 C96 -114.9(9) . . . . ?
Ru2 C64 C91 C96 -19.3(12) . . . . ?
C63 C64 C91 C92 -103.3(9) . . . . ?
C65 C64 C91 C92 65.0(10) . . . . ?
Ru2 C64 C91 C92 160.6(6) . . . . ?
C96 C91 C92 C93 -1.4(15) . . . . ?
C64 C91 C92 C93 178.6(9) . . . . ?
C91 C92 C93 C94 1.0(18) . . . . ?
C92 C93 C94 C95 0.4(18) . . . . ?
C93 C94 C95 C96 -1.4(18) . . . . ?
C92 C91 C96 C95 0.5(15) . . . . ?
C64 C91 C96 C95 -179.6(9) . . . . ?
C94 C95 C96 C91 0.9(18) . . . . ?
C61 C65 C101 C102 71.2(11) . . . . ?
C64 C65 C101 C102 -92.0(10) . . . . ?
Ru2 C65 C101 C102 173.3(7) . . . . ?
C61 C65 C101 C106 -107.8(9) . . . . ?
C64 C65 C101 C106 89.0(10) . . . . ?
Ru2 C65 C101 C106 -5.7(11) . . . . ?
C106 C101 C102 C103 -4.4(15) . . . . ?
C65 C101 C102 C103 176.6(9) . . . . ?
C101 C102 C103 C104 4.0(18) . . . . ?
C102 C103 C104 C105 -2.5(19) . . . . ?
C103 C104 C105 C106 1.6(18) . . . . ?
C102 C101 C106 C105 3.4(13) . . . . ?
C65 C101 C106 C105 -177.6(8) . . . . ?
C104 C105 C106 C101 -2.0(16) . . . . ?
C206 C201 C202 C203 0.2(18) . . . . ?
C201 C202 C203 C204 1.8(19) . . . . ?
C202 C203 C204 C205 -0.8(19) . . . . ?
C203 C204 C205 C206 -2.2(19) . . . . ?
C202 C201 C206 C205 -3.2(18) . . . . ?
C204 C205 C206 C201 4.1(18) . . . . ?
C306 C301 C302 C303 0(2) . . . . ?
C301 C302 C303 C304 1(2) . . . . ?
C302 C303 C304 C305 -2(3) . . . . ?
C303 C304 C305 C306 3(3) . . . . ?
C302 C301 C306 C305 1(3) . . . . ?
C304 C305 C306 C301 -2(3) . . . . ?
C403 C401 C402 C403 2.0(19) . . . 3_465 ?
C402 C401 C403 C402 -2(2) . . . 3_465 ?
C503 C501 C502 C503 -12(4) 3_466 . . . ?
C501 C502 C503 C501 12(4) . . . 3_466 ?
