#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:13:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179051 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/13/4301320.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_4301320
loop_
_publ_author_name
'Pierluigi Barbaro'
'Massimo Di Vaira'
'Maurizio Peruzzini'
'Stefano Seniori Costantini'
'Piero Stoppioni'
_publ_contact_author_address
;
Dipartimento di Chimica
Universitá di Firenze
Via della Lastruccia 5
I-50019 Sesto Fiorentino
Firenze
Italy
;
_publ_contact_author_email       massimo.divaira@unifi.it
_publ_contact_author_name        'Prof. Massimo Di Vaira'
_publ_contact_author_phone       '+039 055 4573278'
_publ_section_title
;
Getting a Clue to the Hydrolytic Activation of White Phosphorus: The
Generation and Stabilization of P(OH)2PHPHPH(OH) at Ruthenium Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1091
_journal_page_last               1096
_journal_paper_doi               10.1021/ic801859z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C64 H61 O3 P7 Ru2 +2, 2(C F6 O6 S -)'
_chemical_formula_sum            'C66 H61 F6 O9 P7 Ru2 S2'
_chemical_formula_weight         1595.20
_chemical_name_systematic
;
 ?
;
_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                 91.64(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.493(1)
_cell_length_b                   18.021(1)
_cell_length_c                   26.931(2)
_cell_measurement_reflns_used    33910
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      3.91
_cell_volume                     7030.9(8)
_computing_cell_refinement
'Oxford Diffraction software, CrysAlisPro 171.29.2'
_computing_data_collection
'Oxford Diffraction software, CrysAlisPro 171.29.2'
_computing_data_reduction
'Oxford Diffraction software, CrysAlisPro 171.29.2'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur PX Ultra CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            123158
_diffrn_reflns_theta_full        72.44
_diffrn_reflns_theta_max         72.44
_diffrn_reflns_theta_min         3.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.133
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK (Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small prism'
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13824
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0508
_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)+(0.0912P)²+6.9717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                9600
_reflns_number_total             13824
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic801859z_si_001.cif
_cod_data_source_block           ru4p
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301320
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_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 0.66880(3) 0.58734(2) 0.085488(14) 0.04133(11) Uani 1 1 d . . .
Ru2 Ru 0.88191(3) 0.31381(2) 0.091649(13) 0.04036(11) Uani 1 1 d . . .
P1 P 0.74440(8) 0.69738(7) 0.10373(4) 0.0379(3) Uani 1 1 d . . .
P2 P 0.75666(10) 0.23421(7) 0.07619(5) 0.0471(3) Uani 1 1 d . . .
P3 P 0.91948(9) 0.28294(7) 0.17501(5) 0.0413(3) Uani 1 1 d . . .
P4 P 0.80118(9) 0.52499(7) 0.07724(5) 0.0421(3) Uani 1 1 d D . .
H4P H 0.870(3) 0.5373(17) 0.1062(16) 0.051 Uiso 1 1 d D . .
O1 O 0.8489(3) 0.5171(2) 0.02475(16) 0.0637(11) Uani 1 1 d D . .
H1O H 0.806(4) 0.520(5) 0.007(3) 0.096 Uiso 1 1 d D . .
P5 P 0.78567(9) 0.41138(7) 0.10896(5) 0.0452(3) Uani 1 1 d D . .
H5P H 0.700(2) 0.4131(18) 0.0999(6) 0.054 Uiso 1 1 d D . .
P6 P 0.76345(13) 0.45658(10) 0.18535(6) 0.0630(4) Uani 1 1 d D . .
H6P H 0.697(2) 0.4117(13) 0.1905(12) 0.076 Uiso 1 1 d D . .
P7 P 0.66504(9) 0.54660(7) 0.16380(5) 0.0441(3) Uani 1 1 d D . .
O2 O 0.6828(3) 0.6027(2) 0.20837(14) 0.0579(10) Uani 1 1 d D . .
H2O H 0.678(6) 0.581(4) 0.233(2) 0.087 Uiso 1 1 d D . .
O3 O 0.5690(3) 0.5085(3) 0.17319(15) 0.0666(11) Uani 1 1 d D . .
H3O H 0.585(6) 0.485(4) 0.196(2) 0.100 Uiso 1 1 d D . .
C11 C 0.7405(3) 0.7595(3) 0.04966(18) 0.0444(11) Uani 1 1 d . . .
C12 C 0.7004(4) 0.8298(3) 0.0517(2) 0.0549(13) Uani 1 1 d . . .
H12 H 0.6772 0.8470 0.0815 0.066 Uiso 1 1 calc R . .
C13 C 0.6948(5) 0.8744(4) 0.0095(3) 0.0745(19) Uani 1 1 d . . .
H13 H 0.6681 0.9212 0.0112 0.089 Uiso 1 1 calc R . .
C14 C 0.7286(5) 0.8497(4) -0.0347(2) 0.0682(17) Uani 1 1 d . . .
H14 H 0.7249 0.8799 -0.0627 0.082 Uiso 1 1 calc R . .
C15 C 0.7679(4) 0.7805(4) -0.0375(2) 0.0565(14) Uani 1 1 d . . .
H15 H 0.7908 0.7639 -0.0675 0.068 Uiso 1 1 calc R . .
C16 C 0.7738(4) 0.7352(3) 0.00394(19) 0.0483(12) Uani 1 1 d . . .
H16 H 0.8000 0.6883 0.0015 0.058 Uiso 1 1 calc R . .
C21 C 0.6978(3) 0.7553(3) 0.15285(17) 0.0405(10) Uani 1 1 d . . .
C22 C 0.7528(4) 0.8062(3) 0.17868(19) 0.0461(11) Uani 1 1 d . . .
H22 H 0.8148 0.8105 0.1713 0.055 Uiso 1 1 calc R . .
C23 C 0.7167(4) 0.8508(3) 0.2152(2) 0.0514(13) Uani 1 1 d . . .
H23 H 0.7547 0.8842 0.2324 0.062 Uiso 1 1 calc R . .
C24 C 0.6244(4) 0.8456(3) 0.2260(2) 0.0601(15) Uani 1 1 d . . .
H24 H 0.5997 0.8757 0.2504 0.072 Uiso 1 1 calc R . .
C25 C 0.5700(4) 0.7963(4) 0.2008(2) 0.0641(16) Uani 1 1 d . . .
H25 H 0.5078 0.7928 0.2080 0.077 Uiso 1 1 calc R . .
C26 C 0.6062(4) 0.7508(3) 0.1643(2) 0.0567(14) Uani 1 1 d . . .
H26 H 0.5680 0.7172 0.1475 0.068 Uiso 1 1 calc R . .
C31 C 0.8665(3) 0.6922(3) 0.12312(17) 0.0390(10) Uani 1 1 d . . .
C32 C 0.9382(4) 0.7104(4) 0.0932(2) 0.0579(14) Uani 1 1 d . . .
H32 H 0.9262 0.7296 0.0616 0.069 Uiso 1 1 calc R . .
C33 C 1.0296(4) 0.7002(4) 0.1103(2) 0.0689(18) Uani 1 1 d . . .
H33 H 1.0781 0.7116 0.0897 0.083 Uiso 1 1 calc R . .
C34 C 1.0477(4) 0.6732(3) 0.1573(2) 0.0561(14) Uani 1 1 d . . .
H34 H 1.1085 0.6667 0.1685 0.067 Uiso 1 1 calc R . .
C35 C 0.9773(4) 0.6559(3) 0.18766(19) 0.0471(12) Uani 1 1 d . . .
H35 H 0.9901 0.6381 0.2195 0.056 Uiso 1 1 calc R . .
C36 C 0.8872(4) 0.6648(3) 0.17119(19) 0.0441(11) Uani 1 1 d . . .
H36 H 0.8394 0.6526 0.1920 0.053 Uiso 1 1 calc R . .
C41 C 0.9663(4) 0.3585(3) 0.2140(2) 0.0485(12) Uani 1 1 d . . .
C42 C 1.0030(4) 0.4217(3) 0.1924(2) 0.0513(12) Uani 1 1 d . . .
H42 H 0.9970 0.4285 0.1583 0.062 Uiso 1 1 calc R . .
C43 C 1.0487(4) 0.4748(3) 0.2216(2) 0.0612(15) Uani 1 1 d . . .
H43 H 1.0739 0.5164 0.2067 0.073 Uiso 1 1 calc R . .
C44 C 1.0566(5) 0.4661(4) 0.2721(3) 0.0705(18) Uani 1 1 d . . .
H44 H 1.0860 0.5021 0.2915 0.085 Uiso 1 1 calc R . .
C45 C 1.0210(5) 0.4037(4) 0.2939(2) 0.0692(18) Uani 1 1 d . . .
H45 H 1.0264 0.3979 0.3281 0.083 Uiso 1 1 calc R . .
C46 C 0.9774(4) 0.3497(3) 0.2656(2) 0.0576(14) Uani 1 1 d . . .
H46 H 0.9552 0.3072 0.2808 0.069 Uiso 1 1 calc R . .
C51 C 0.8373(4) 0.2402(3) 0.21743(19) 0.0472(12) Uani 1 1 d . . .
C52 C 0.8232(4) 0.1641(3) 0.2187(2) 0.0548(14) Uani 1 1 d . . .
H52 H 0.8589 0.1327 0.1997 0.066 Uiso 1 1 calc R . .
C53 C 0.7549(5) 0.1347(4) 0.2489(2) 0.0716(19) Uani 1 1 d . . .
H53 H 0.7455 0.0836 0.2493 0.086 Uiso 1 1 calc R . .
C54 C 0.7023(6) 0.1787(5) 0.2777(3) 0.086(2) Uani 1 1 d . . .
H54 H 0.6568 0.1584 0.2972 0.103 Uiso 1 1 calc R . .
C55 C 0.7175(6) 0.2529(5) 0.2772(3) 0.087(2) Uani 1 1 d . . .
H55 H 0.6823 0.2834 0.2971 0.105 Uiso 1 1 calc R . .
C56 C 0.7840(5) 0.2845(4) 0.2482(2) 0.0681(17) Uani 1 1 d . . .
H56 H 0.7934 0.3355 0.2490 0.082 Uiso 1 1 calc R . .
C61 C 1.0188(4) 0.2190(3) 0.1771(2) 0.0523(13) Uani 1 1 d . . .
C62 C 1.0083(5) 0.1484(3) 0.1547(2) 0.0642(16) Uani 1 1 d . . .
H62 H 0.9515 0.1347 0.1406 0.077 Uiso 1 1 calc R . .
C63 C 1.0812(6) 0.1002(4) 0.1536(3) 0.082(2) Uani 1 1 d . . .
H63 H 1.0734 0.0537 0.1391 0.098 Uiso 1 1 calc R . .
C64 C 1.1654(6) 0.1200(5) 0.1736(3) 0.094(3) Uani 1 1 d . . .
H64 H 1.2146 0.0869 0.1727 0.113 Uiso 1 1 calc R . .
C65 C 1.1775(6) 0.1893(5) 0.1952(3) 0.088(3) Uani 1 1 d . . .
H65 H 1.2350 0.2027 0.2085 0.105 Uiso 1 1 calc R . .
C66 C 1.1040(4) 0.2388(4) 0.1970(2) 0.0616(15) Uani 1 1 d . . .
H66 H 1.1124 0.2852 0.2115 0.074 Uiso 1 1 calc R . .
C71 C 0.7210(5) 0.2299(4) 0.0103(2) 0.0644(16) Uani 1 1 d U . .
C72 C 0.7137(5) 0.2940(4) -0.0176(2) 0.0657(16) Uani 1 1 d U . .
H72 H 0.7303 0.3395 -0.0036 0.079 Uiso 1 1 calc R . .
C73 C 0.6814(6) 0.2907(6) -0.0670(3) 0.093(3) Uani 1 1 d U . .
H73 H 0.6782 0.3341 -0.0856 0.112 Uiso 1 1 calc R . .
C74 C 0.6552(10) 0.2271(7) -0.0881(3) 0.143(5) Uani 1 1 d U . .
H74 H 0.6339 0.2259 -0.1210 0.172 Uiso 1 1 calc R . .
C75 C 0.6601(12) 0.1621(7) -0.0598(4) 0.172(6) Uani 1 1 d U . .
H75 H 0.6390 0.1175 -0.0734 0.206 Uiso 1 1 calc R . .
C76 C 0.6960(9) 0.1639(5) -0.0123(3) 0.133(4) Uani 1 1 d U . .
H76 H 0.7036 0.1197 0.0052 0.159 Uiso 1 1 calc R . .
C81 C 0.6438(4) 0.2505(3) 0.1038(2) 0.0539(13) Uani 1 1 d . . .
C82 C 0.5636(6) 0.2363(6) 0.0777(3) 0.100(3) Uani 1 1 d . . .
H82 H 0.5653 0.2198 0.0450 0.120 Uiso 1 1 calc R . .
C83 C 0.4791(6) 0.2466(7) 0.1002(4) 0.119(4) Uani 1 1 d . . .
H83 H 0.4248 0.2357 0.0825 0.143 Uiso 1 1 calc R . .
C84 C 0.4742(5) 0.2728(5) 0.1485(3) 0.088(2) Uani 1 1 d . . .
H84 H 0.4177 0.2769 0.1637 0.105 Uiso 1 1 calc R . .
C85 C 0.5552(5) 0.2927(5) 0.1736(3) 0.082(2) Uani 1 1 d . . .
H85 H 0.5537 0.3140 0.2050 0.098 Uiso 1 1 calc R . .
C86 C 0.6395(5) 0.2800(4) 0.1506(2) 0.0676(16) Uani 1 1 d . . .
H86 H 0.6941 0.2920 0.1677 0.081 Uiso 1 1 calc R . .
C91 C 0.7798(5) 0.1347(3) 0.0880(2) 0.0591(15) Uani 1 1 d . . .
C92 C 0.8524(6) 0.1012(4) 0.0636(3) 0.079(2) Uani 1 1 d . . .
H92 H 0.8875 0.1292 0.0422 0.095 Uiso 1 1 calc R . .
C93 C 0.8732(6) 0.0260(4) 0.0709(4) 0.093(3) Uani 1 1 d . . .
H93 H 0.9220 0.0039 0.0548 0.112 Uiso 1 1 calc R . .
C94 C 0.8196(7) -0.0145(4) 0.1027(3) 0.090(3) Uani 1 1 d . . .
H94 H 0.8327 -0.0644 0.1079 0.107 Uiso 1 1 calc R . .
C95 C 0.7487(6) 0.0169(4) 0.1262(3) 0.084(2) Uani 1 1 d . . .
H95 H 0.7137 -0.0111 0.1477 0.100 Uiso 1 1 calc R . .
C96 C 0.7277(5) 0.0927(3) 0.1181(3) 0.0666(17) Uani 1 1 d . . .
H96 H 0.6776 0.1139 0.1336 0.080 Uiso 1 1 calc R . .
C101 C 1.0332(4) 0.3280(3) 0.0801(2) 0.0526(13) Uani 1 1 d . . .
H101 H 1.0759 0.3327 0.1063 0.063 Uiso 1 1 calc R . .
C102 C 0.9862(4) 0.3869(3) 0.0554(2) 0.0495(12) Uani 1 1 d . . .
H102 H 0.9928 0.4371 0.0626 0.059 Uiso 1 1 calc R . .
C103 C 0.9270(4) 0.3560(3) 0.01790(19) 0.0509(13) Uani 1 1 d . . .
H103 H 0.8878 0.3822 -0.0037 0.061 Uiso 1 1 calc R . .
C104 C 0.9384(4) 0.2782(3) 0.0192(2) 0.0560(14) Uani 1 1 d . . .
H104 H 0.9080 0.2446 -0.0017 0.067 Uiso 1 1 calc R . .
C105 C 1.0031(4) 0.2595(3) 0.0573(2) 0.0548(13) Uani 1 1 d . . .
H105 H 1.0226 0.2119 0.0660 0.066 Uiso 1 1 calc R . .
C111 C 0.5152(4) 0.5899(4) 0.0765(2) 0.0641(16) Uani 1 1 d . . .
H111 H 0.4768 0.5994 0.1028 0.077 Uiso 1 1 calc R . .
C112 C 0.5475(4) 0.5188(4) 0.0616(2) 0.0596(15) Uani 1 1 d . . .
H112 H 0.5346 0.4736 0.0766 0.071 Uiso 1 1 calc R . .
C113 C 0.6023(4) 0.5295(4) 0.0201(2) 0.0601(15) Uani 1 1 d . . .
H113 H 0.6317 0.4923 0.0025 0.072 Uiso 1 1 calc R . .
C114 C 0.6056(4) 0.6063(4) 0.0093(2) 0.0568(14) Uani 1 1 d . . .
H114 H 0.6376 0.6282 -0.0163 0.068 Uiso 1 1 calc R . .
C115 C 0.5521(4) 0.6435(4) 0.0440(2) 0.0580(14) Uani 1 1 d . . .
H115 H 0.5425 0.6944 0.0455 0.070 Uiso 1 1 calc R . .
S1 S 0.60634(12) 0.47312(10) 0.30468(6) 0.0675(4) Uani 1 1 d D . .
O4 O 0.5554(4) 0.4456(3) 0.26297(15) 0.0913(17) Uani 1 1 d D . .
O5 O 0.6535(6) 0.5405(4) 0.2947(2) 0.182(5) Uani 1 1 d D . .
O6 O 0.6557(5) 0.4205(4) 0.3329(2) 0.187(5) Uani 1 1 d D . .
C121 C 0.5274(6) 0.5021(3) 0.3451(3) 0.121(4) Uani 1 1 d D . .
F1 F 0.4745(4) 0.4469(4) 0.3644(2) 0.140(2) Uani 1 1 d D . .
F2 F 0.5599(6) 0.5370(4) 0.3864(2) 0.202(4) Uani 1 1 d D . .
F3 F 0.4648(6) 0.5489(5) 0.3246(3) 0.260(7) Uani 1 1 d D . .
S2A S 0.7787(4) 0.4928(3) -0.10393(15) 0.0581(14) Uani 0.487(7) 1 d PD A 1
O7A O 0.8750(6) 0.5041(12) -0.1049(5) 0.076(5) Uani 0.487(7) 1 d PD A 1
O8A O 0.7424(7) 0.4855(8) -0.0557(2) 0.093(4) Uani 0.487(7) 1 d PD A 1
O9A O 0.7442(10) 0.4389(7) -0.1389(3) 0.133(7) Uani 0.487(7) 1 d PD A 1
C1A C 0.7211(8) 0.5682(6) -0.1240(4) 0.20(2) Uani 0.487(7) 1 d PD A 1
F4A F 0.6278(7) 0.5657(9) -0.1231(5) 0.094(6) Uani 0.487(7) 1 d PD A 1
F6A F 0.7387(12) 0.5880(11) -0.1712(4) 0.270(19) Uani 0.487(7) 1 d PD A 1
F5A F 0.7434(7) 0.6290(5) -0.0969(4) 0.110(4) Uani 0.487(7) 1 d PD A 1
S2B S 0.7783(5) 0.5150(4) -0.0948(2) 0.100(3) Uani 0.513(7) 1 d PD A 2
O7B O 0.8602(8) 0.4984(8) -0.1201(5) 0.069(4) Uani 0.513(7) 1 d PD A 2
O8B O 0.7272(8) 0.4504(5) -0.0809(5) 0.113(5) Uani 0.513(7) 1 d PD A 2
O9B O 0.7890(6) 0.5678(4) -0.0562(3) 0.064(2) Uani 0.513(7) 1 d PD A 2
C1B C 0.7112(7) 0.5516(6) -0.1405(4) 0.112(9) Uani 0.513(7) 1 d PD A 2
F4B F 0.6243(9) 0.5709(11) -0.1285(7) 0.186(14) Uani 0.513(7) 1 d PD A 2
F6B F 0.7491(11) 0.6161(7) -0.1557(6) 0.111(4) Uani 0.513(7) 1 d PD A 2
F5B F 0.6983(9) 0.5132(6) -0.1833(5) 0.138(6) Uani 0.513(7) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
C112 Ru1 C111 37.3(2) . . ?
C112 Ru1 P7 92.85(17) . . ?
C111 Ru1 P7 93.34(17) . . ?
C112 Ru1 P4 111.35(18) . . ?
C111 Ru1 P4 148.60(19) . . ?
P7 Ru1 P4 88.45(5) . . ?
C112 Ru1 C113 36.6(2) . . ?
C111 Ru1 C113 61.3(3) . . ?
P7 Ru1 C113 124.59(17) . . ?
P4 Ru1 C113 92.24(18) . . ?
C112 Ru1 C115 61.9(2) . . ?
C111 Ru1 C115 36.9(2) . . ?
P7 Ru1 C115 125.45(17) . . ?
P4 Ru1 C115 144.42(17) . . ?
C113 Ru1 C115 61.1(2) . . ?
C112 Ru1 C114 61.5(2) . . ?
C111 Ru1 C114 61.2(2) . . ?
P7 Ru1 C114 152.91(16) . . ?
P4 Ru1 C114 108.27(17) . . ?
C113 Ru1 C114 36.7(2) . . ?
C115 Ru1 C114 36.4(2) . . ?
C112 Ru1 P1 154.45(17) . . ?
C111 Ru1 P1 118.08(19) . . ?
P7 Ru1 P1 96.05(5) . . ?
P4 Ru1 P1 92.82(5) . . ?
C113 Ru1 P1 139.16(17) . . ?
C115 Ru1 P1 93.73(16) . . ?
C114 Ru1 P1 104.01(16) . . ?
C104 Ru2 C105 36.8(2) . . ?
C104 Ru2 C101 61.7(2) . . ?
C105 Ru2 C101 37.6(2) . . ?
C104 Ru2 C103 36.8(2) . . ?
C105 Ru2 C103 61.9(2) . . ?
C101 Ru2 C103 61.7(2) . . ?
C104 Ru2 C102 61.4(2) . . ?
C105 Ru2 C102 62.0(2) . . ?
C101 Ru2 C102 36.8(2) . . ?
C103 Ru2 C102 36.9(2) . . ?
C104 Ru2 P5 129.54(16) . . ?
C105 Ru2 P5 155.12(15) . . ?
C101 Ru2 P5 122.90(16) . . ?
C103 Ru2 P5 96.57(15) . . ?
C102 Ru2 P5 93.38(14) . . ?
C104 Ru2 P2 88.31(17) . . ?
C105 Ru2 P2 105.79(17) . . ?
C101 Ru2 P2 143.38(16) . . ?
C103 Ru2 P2 107.12(16) . . ?
C102 Ru2 P2 144.00(15) . . ?
P5 Ru2 P2 91.88(5) . . ?
C104 Ru2 P3 133.09(16) . . ?
C105 Ru2 P3 97.37(15) . . ?
C101 Ru2 P3 87.67(15) . . ?
C103 Ru2 P3 148.99(16) . . ?
C102 Ru2 P3 114.26(15) . . ?
P5 Ru2 P3 96.43(5) . . ?
P2 Ru2 P3 100.45(5) . . ?
C21 P1 C31 101.3(2) . . ?
C21 P1 C11 102.8(2) . . ?
C31 P1 C11 105.4(2) . . ?
C21 P1 Ru1 117.43(17) . . ?
C31 P1 Ru1 117.67(15) . . ?
C11 P1 Ru1 110.54(16) . . ?
C71 P2 C81 99.7(3) . . ?
C71 P2 C91 99.7(3) . . ?
C81 P2 C91 104.1(3) . . ?
C71 P2 Ru2 113.2(2) . . ?
C81 P2 Ru2 121.60(19) . . ?
C91 P2 Ru2 115.3(2) . . ?
C41 P3 C51 100.9(2) . . ?
C41 P3 C61 99.8(3) . . ?
C51 P3 C61 103.8(2) . . ?
C41 P3 Ru2 116.14(17) . . ?
C51 P3 Ru2 123.52(18) . . ?
C61 P3 Ru2 109.59(18) . . ?
O1 P4 P5 107.90(17) . . ?
O1 P4 Ru1 121.75(17) . . ?
P5 P4 Ru1 109.04(7) . . ?
O1 P4 H4P 102(2) . . ?
P5 P4 H4P 90.6(11) . . ?
Ru1 P4 H4P 121(2) . . ?
O1 P4 H1O 23.8(19) . . ?
P5 P4 H1O 110(3) . . ?
Ru1 P4 H1O 100(2) . . ?
H4P P4 H1O 125(3) . . ?
P4 O1 H1O 100(7) . . ?
P4 P5 P6 92.10(7) . . ?
P4 P5 Ru2 123.72(7) . . ?
P6 P5 Ru2 124.54(7) . . ?
P4 P5 H5P 90.7(11) . . ?
P6 P5 H5P 90.1(11) . . ?
Ru2 P5 H5P 125.4(16) . . ?
P7 P6 P5 97.65(7) . . ?
P7 P6 H6P 90.7(11) . . ?
P5 P6 H6P 89.8(11) . . ?
O3 P7 O2 106.3(2) . . ?
O3 P7 P6 101.7(2) . . ?
O2 P7 P6 100.30(17) . . ?
O3 P7 Ru1 109.85(16) . . ?
O2 P7 Ru1 119.82(15) . . ?
P6 P7 Ru1 116.92(7) . . ?
O3 P7 H3O 24.7(19) . . ?
O2 P7 H3O 96(3) . . ?
P6 P7 H3O 81(2) . . ?
Ru1 P7 H3O 133(2) . . ?
P7 O2 H2O 108(6) . . ?
P7 O3 H3O 97(7) . . ?
C12 C11 C16 118.2(5) . . ?
C12 C11 P1 121.7(4) . . ?
C16 C11 P1 120.0(4) . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C26 C21 C22 118.0(5) . . ?
C26 C21 P1 120.5(4) . . ?
C22 C21 P1 121.4(4) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.6(6) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C31 C36 118.6(5) . . ?
C32 C31 P1 124.1(4) . . ?
C36 C31 P1 117.3(4) . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C41 C46 118.1(5) . . ?
C42 C41 P3 120.4(4) . . ?
C46 C41 P3 120.9(4) . . ?
C41 C42 C43 120.5(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.3(6) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.7(6) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.4(6) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C52 C51 C56 117.7(5) . . ?
C52 C51 P3 121.8(4) . . ?
C56 C51 P3 120.4(4) . . ?
C51 C52 C53 119.6(6) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 121.8(6) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C55 C54 C53 118.5(7) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C56 121.8(8) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C51 120.5(7) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C66 C61 C62 118.9(6) . . ?
C66 C61 P3 122.7(5) . . ?
C62 C61 P3 118.3(5) . . ?
C63 C62 C61 120.4(7) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.5(8) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.0(7) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.3(8) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 119.9(7) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C76 C71 C72 117.8(6) . . ?
C76 C71 P2 121.8(5) . . ?
C72 C71 P2 120.4(5) . . ?
C71 C72 C73 120.0(7) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 121.8(8) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C75 118.7(8) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 120.1(10) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C71 121.4(9) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C82 C81 C86 119.1(6) . . ?
C82 C81 P2 121.0(5) . . ?
C86 C81 P2 119.9(4) . . ?
C81 C82 C83 119.7(8) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C84 C83 C82 121.5(8) . . ?
C84 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
C85 C84 C83 118.7(8) . . ?
C85 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
C84 C85 C86 118.6(8) . . ?
C84 C85 H85 120.7 . . ?
C86 C85 H85 120.7 . . ?
C81 C86 C85 122.1(7) . . ?
C81 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C96 C91 C92 118.8(6) . . ?
C96 C91 P2 122.9(6) . . ?
C92 C91 P2 118.3(5) . . ?
C91 C92 C93 121.0(8) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C94 C93 C92 118.4(9) . . ?
C94 C93 H93 120.8 . . ?
C92 C93 H93 120.8 . . ?
C95 C94 C93 121.3(7) . . ?
C95 C94 H94 119.3 . . ?
C93 C94 H94 119.3 . . ?
C94 C95 C96 119.7(8) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C91 C96 C95 120.7(8) . . ?
C91 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C102 C101 C105 107.9(5) . . ?
C102 C101 Ru2 72.0(3) . . ?
C105 C101 Ru2 71.1(3) . . ?
C102 C101 H101 126.0 . . ?
C105 C101 H101 126.0 . . ?
Ru2 C101 H101 122.5 . . ?
C101 C102 C103 108.1(5) . . ?
C101 C102 Ru2 71.2(3) . . ?
C103 C102 Ru2 71.3(3) . . ?
C101 C102 H102 125.9 . . ?
C103 C102 H102 125.9 . . ?
Ru2 C102 H102 123.2 . . ?
C104 C103 C102 107.7(5) . . ?
C104 C103 Ru2 71.2(3) . . ?
C102 C103 Ru2 71.8(3) . . ?
C104 C103 H103 126.1 . . ?
C102 C103 H103 126.1 . . ?
Ru2 C103 H103 122.5 . . ?
C105 C104 C103 109.4(6) . . ?
C105 C104 Ru2 71.7(3) . . ?
C103 C104 Ru2 72.0(3) . . ?
C105 C104 H104 125.3 . . ?
C103 C104 H104 125.3 . . ?
Ru2 C104 H104 122.6 . . ?
C104 C105 C101 106.9(5) . . ?
C104 C105 Ru2 71.5(3) . . ?
C101 C105 Ru2 71.3(3) . . ?
C104 C105 H105 126.6 . . ?
C101 C105 H105 126.6 . . ?
Ru2 C105 H105 122.4 . . ?
C115 C111 C112 107.9(6) . . ?
C115 C111 Ru1 71.9(3) . . ?
C112 C111 Ru1 71.2(3) . . ?
C115 C111 H111 126.1 . . ?
C112 C111 H111 126.1 . . ?
Ru1 C111 H111 122.5 . . ?
C113 C112 C111 107.3(6) . . ?
C113 C112 Ru1 72.1(3) . . ?
C111 C112 Ru1 71.5(3) . . ?
C113 C112 H112 126.4 . . ?
C111 C112 H112 126.4 . . ?
Ru1 C112 H112 121.8 . . ?
C112 C113 C114 108.8(6) . . ?
C112 C113 Ru1 71.2(3) . . ?
C114 C113 Ru1 72.0(3) . . ?
C112 C113 H113 125.6 . . ?
C114 C113 H113 125.6 . . ?
Ru1 C113 H113 122.8 . . ?
C115 C114 C113 108.0(6) . . ?
C115 C114 Ru1 71.5(3) . . ?
C113 C114 Ru1 71.3(3) . . ?
C115 C114 H114 126.0 . . ?
C113 C114 H114 126.0 . . ?
Ru1 C114 H114 122.8 . . ?
C114 C115 C111 108.1(6) . . ?
C114 C115 Ru1 72.1(3) . . ?
C111 C115 Ru1 71.2(3) . . ?
C114 C115 H115 126.0 . . ?
C111 C115 H115 126.0 . . ?
Ru1 C115 H115 122.4 . . ?
O6 S1 O4 116.1(4) . . ?
O6 S1 O5 116.1(4) . . ?
O4 S1 O5 113.0(3) . . ?
O6 S1 C121 101.9(4) . . ?
O4 S1 C121 105.8(3) . . ?
O5 S1 C121 101.3(5) . . ?
F3 C121 F2 105.1(6) . . ?
F3 C121 F1 103.5(6) . . ?
F2 C121 F1 102.3(6) . . ?
F3 C121 S1 113.1(6) . . ?
F2 C121 S1 116.7(6) . . ?
F1 C121 S1 114.8(5) . . ?
O7A S2A O8A 114.9(5) . . ?
O7A S2A O9A 114.4(5) . . ?
O8A S2A O9A 114.0(5) . . ?
O7A S2A C1A 111.2(10) . . ?
O8A S2A C1A 100.1(8) . . ?
O9A S2A C1A 100.1(8) . . ?
F5A C1A F6A 104.1(6) . . ?
F5A C1A F4A 103.9(6) . . ?
F6A C1A F4A 104.0(6) . . ?
F5A C1A S2A 112.0(8) . . ?
F6A C1A S2A 114.3(11) . . ?
F4A C1A S2A 117.1(10) . . ?
O9B S2B O7B 114.8(5) . . ?
O9B S2B O8B 113.6(5) . . ?
O7B S2B O8B 113.5(5) . . ?
O9B S2B C1B 108.8(6) . . ?
O7B S2B C1B 101.9(9) . . ?
O8B S2B C1B 102.5(8) . . ?
F5B C1B F6B 103.2(7) . . ?
F5B C1B F4B 103.2(7) . . ?
F6B C1B F4B 103.9(7) . . ?
F5B C1B S2B 119.1(10) . . ?
F6B C1B S2B 109.1(11) . . ?
F4B C1B S2B 116.7(13) . . ?
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 C112 2.229(5) . ?
Ru1 C111 2.233(6) . ?
Ru1 P7 2.2352(13) . ?
Ru1 P4 2.2399(14) . ?
Ru1 C113 2.240(5) . ?
Ru1 C115 2.241(5) . ?
Ru1 C114 2.249(5) . ?
Ru1 P1 2.3116(12) . ?
Ru2 C104 2.231(5) . ?
Ru2 C105 2.235(5) . ?
Ru2 C101 2.238(5) . ?
Ru2 C103 2.241(5) . ?
Ru2 C102 2.248(5) . ?
Ru2 P5 2.3004(14) . ?
Ru2 P2 2.3415(14) . ?
Ru2 P3 2.3615(13) . ?
P1 C21 1.830(5) . ?
P1 C31 1.833(5) . ?
P1 C11 1.837(5) . ?
P2 C71 1.835(6) . ?
P2 C81 1.840(6) . ?
P2 C91 1.851(6) . ?
P3 C41 1.837(5) . ?
P3 C51 1.843(5) . ?
P3 C61 1.843(6) . ?
P4 O1 1.598(4) . ?
P4 P5 2.2323(18) . ?
P4 H4P 1.26(3) . ?
P4 H1O 1.90(8) . ?
O1 H1O 0.78(4) . ?
P5 P6 2.244(2) . ?
P5 H5P 1.26(3) . ?
P6 P7 2.226(2) . ?
P6 H6P 1.27(3) . ?
P7 O3 1.579(4) . ?
P7 O2 1.585(4) . ?
P7 H3O 1.85(8) . ?
O2 H2O 0.78(4) . ?
O3 H3O 0.78(4) . ?
C11 C12 1.395(8) . ?
C11 C16 1.405(8) . ?
C12 C13 1.394(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.374(7) . ?
C21 C22 1.389(7) . ?
C22 C23 1.382(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.374(8) . ?
C31 C36 1.410(7) . ?
C32 C33 1.402(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.392(8) . ?
C41 C46 1.401(8) . ?
C42 C43 1.394(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.375(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.388(8) . ?
C51 C56 1.397(8) . ?
C52 C53 1.404(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.358(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.356(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.378(9) . ?
C61 C62 1.415(9) . ?
C62 C63 1.369(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.368(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.392(9) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.379(11) . ?
C71 C72 1.382(9) . ?
C72 C73 1.399(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.329(14) . ?
C73 H73 0.9300 . ?
C74 C75 1.398(16) . ?
C74 H74 0.9300 . ?
C75 C76 1.369(12) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.366(9) . ?
C81 C86 1.372(9) . ?
C82 C83 1.395(12) . ?
C82 H82 0.9300 . ?
C83 C84 1.386(13) . ?
C83 H83 0.9300 . ?
C84 C85 1.385(11) . ?
C84 H84 0.9300 . ?
C85 C86 1.403(10) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C96 1.355(9) . ?
C91 C92 1.393(10) . ?
C92 C93 1.401(9) . ?
C92 H92 0.9300 . ?
C93 C94 1.380(13) . ?
C93 H93 0.9300 . ?
C94 C95 1.347(13) . ?
C94 H94 0.9300 . ?
C95 C96 1.415(10) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C101 C102 1.416(8) . ?
C101 C105 1.441(9) . ?
C101 H101 0.9300 . ?
C102 C103 1.421(8) . ?
C102 H102 0.9300 . ?
C103 C104 1.411(8) . ?
C103 H103 0.9300 . ?
C104 C105 1.410(9) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C111 C115 1.417(9) . ?
C111 C112 1.425(9) . ?
C111 H111 0.9300 . ?
C112 C113 1.404(9) . ?
C112 H112 0.9300 . ?
C113 C114 1.414(9) . ?
C113 H113 0.9300 . ?
C114 C115 1.402(9) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
S1 O6 1.398(4) . ?
S1 O4 1.416(4) . ?
S1 O5 1.423(4) . ?
S1 C121 1.685(10) . ?
C121 F3 1.345(6) . ?
C121 F2 1.352(6) . ?
C121 F1 1.366(6) . ?
S2A O7A 1.410(5) . ?
S2A O8A 1.422(5) . ?
S2A O9A 1.434(5) . ?
S2A C1A 1.676(10) . ?
C1A F5A 1.352(6) . ?
C1A F6A 1.352(6) . ?
C1A F4A 1.354(7) . ?
S2B O9B 1.413(5) . ?
S2B O7B 1.417(5) . ?
S2B O8B 1.435(5) . ?
S2B C1B 1.681(10) . ?
C1B F5B 1.354(7) . ?
C1B F6B 1.354(7) . ?
C1B F4B 1.355(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O8A 0.78(4) 2.00(6) 2.684(9) 147(9) .
O1 H1O O9B 0.78(4) 1.92(7) 2.497(9) 131(9) .
O2 H2O O5 0.78(4) 1.86(5) 2.627(6) 171(8) .
O3 H3O O4 0.78(4) 1.99(6) 2.682(6) 148(9) .
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
C112 Ru1 P1 C21 59.4(4) . . . . ?
C111 Ru1 P1 C21 46.7(3) . . . . ?
P7 Ru1 P1 C21 -50.38(18) . . . . ?
P4 Ru1 P1 C21 -139.12(17) . . . . ?
C113 Ru1 P1 C21 124.2(3) . . . . ?
C115 Ru1 P1 C21 75.9(2) . . . . ?
C114 Ru1 P1 C21 111.3(2) . . . . ?
C112 Ru1 P1 C31 -179.2(4) . . . . ?
C111 Ru1 P1 C31 168.2(3) . . . . ?
P7 Ru1 P1 C31 71.11(18) . . . . ?
P4 Ru1 P1 C31 -17.63(18) . . . . ?
C113 Ru1 P1 C31 -114.3(3) . . . . ?
C115 Ru1 P1 C31 -162.6(2) . . . . ?
C114 Ru1 P1 C31 -127.2(2) . . . . ?
C112 Ru1 P1 C11 -58.1(4) . . . . ?
C111 Ru1 P1 C11 -70.8(3) . . . . ?
P7 Ru1 P1 C11 -167.83(19) . . . . ?
P4 Ru1 P1 C11 103.44(19) . . . . ?
C113 Ru1 P1 C11 6.7(3) . . . . ?
C115 Ru1 P1 C11 -41.6(3) . . . . ?
C114 Ru1 P1 C11 -6.2(2) . . . . ?
C104 Ru2 P2 C71 -35.8(3) . . . . ?
C105 Ru2 P2 C71 -68.5(3) . . . . ?
C101 Ru2 P2 C71 -69.1(3) . . . . ?
C103 Ru2 P2 C71 -3.7(3) . . . . ?
C102 Ru2 P2 C71 -4.6(3) . . . . ?
P5 Ru2 P2 C71 93.7(2) . . . . ?
P3 Ru2 P2 C71 -169.4(2) . . . . ?
C104 Ru2 P2 C81 -154.4(3) . . . . ?
C105 Ru2 P2 C81 172.8(3) . . . . ?
C101 Ru2 P2 C81 172.3(3) . . . . ?
C103 Ru2 P2 C81 -122.3(3) . . . . ?
C102 Ru2 P2 C81 -123.2(3) . . . . ?
P5 Ru2 P2 C81 -24.9(2) . . . . ?
P3 Ru2 P2 C81 72.0(2) . . . . ?
C104 Ru2 P2 C91 78.2(3) . . . . ?
C105 Ru2 P2 C91 45.4(3) . . . . ?
C101 Ru2 P2 C91 44.9(3) . . . . ?
C103 Ru2 P2 C91 110.2(3) . . . . ?
C102 Ru2 P2 C91 109.3(3) . . . . ?
P5 Ru2 P2 C91 -152.3(2) . . . . ?
P3 Ru2 P2 C91 -55.4(2) . . . . ?
C104 Ru2 P3 C41 114.6(3) . . . . ?
C105 Ru2 P3 C41 104.5(3) . . . . ?
C101 Ru2 P3 C41 68.1(3) . . . . ?
C103 Ru2 P3 C41 59.6(3) . . . . ?
C102 Ru2 P3 C41 41.9(3) . . . . ?
P5 Ru2 P3 C41 -54.7(2) . . . . ?
P2 Ru2 P3 C41 -147.8(2) . . . . ?
C104 Ru2 P3 C51 -120.0(3) . . . . ?
C105 Ru2 P3 C51 -130.1(3) . . . . ?
C101 Ru2 P3 C51 -166.5(3) . . . . ?
C103 Ru2 P3 C51 -175.1(3) . . . . ?
C102 Ru2 P3 C51 167.3(3) . . . . ?
P5 Ru2 P3 C51 70.6(2) . . . . ?
P2 Ru2 P3 C51 -22.5(2) . . . . ?
C104 Ru2 P3 C61 2.6(3) . . . . ?
C105 Ru2 P3 C61 -7.5(3) . . . . ?
C101 Ru2 P3 C61 -43.9(3) . . . . ?
C103 Ru2 P3 C61 -52.5(4) . . . . ?
C102 Ru2 P3 C61 -70.1(3) . . . . ?
P5 Ru2 P3 C61 -166.8(2) . . . . ?
P2 Ru2 P3 C61 100.1(2) . . . . ?
C112 Ru1 P4 O1 79.9(3) . . . . ?
C111 Ru1 P4 O1 78.5(4) . . . . ?
P7 Ru1 P4 O1 172.4(2) . . . . ?
C113 Ru1 P4 O1 47.8(3) . . . . ?
C115 Ru1 P4 O1 8.8(4) . . . . ?
C114 Ru1 P4 O1 14.1(3) . . . . ?
P1 Ru1 P4 O1 -91.7(2) . . . . ?
C112 Ru1 P4 P5 -46.66(19) . . . . ?
C111 Ru1 P4 P5 -48.1(3) . . . . ?
P7 Ru1 P4 P5 45.79(7) . . . . ?
C113 Ru1 P4 P5 -78.77(18) . . . . ?
C115 Ru1 P4 P5 -117.8(3) . . . . ?
C114 Ru1 P4 P5 -112.48(18) . . . . ?
P1 Ru1 P4 P5 141.77(6) . . . . ?
O1 P4 P5 P6 163.0(2) . . . . ?
Ru1 P4 P5 P6 -62.88(8) . . . . ?
O1 P4 P5 Ru2 28.0(2) . . . . ?
Ru1 P4 P5 Ru2 162.17(6) . . . . ?
C104 Ru2 P5 P4 -43.1(2) . . . . ?
C105 Ru2 P5 P4 3.4(4) . . . . ?
C101 Ru2 P5 P4 35.4(2) . . . . ?
C103 Ru2 P5 P4 -25.03(17) . . . . ?
C102 Ru2 P5 P4 11.88(17) . . . . ?
P2 Ru2 P5 P4 -132.50(8) . . . . ?
P3 Ru2 P5 P4 126.77(8) . . . . ?
C104 Ru2 P5 P6 -164.0(2) . . . . ?
C105 Ru2 P5 P6 -117.4(4) . . . . ?
C101 Ru2 P5 P6 -85.5(2) . . . . ?
C103 Ru2 P5 P6 -145.87(17) . . . . ?
C102 Ru2 P5 P6 -108.97(17) . . . . ?
P2 Ru2 P5 P6 106.65(9) . . . . ?
P3 Ru2 P5 P6 5.92(10) . . . . ?
P4 P5 P6 P7 44.84(8) . . . . ?
Ru2 P5 P6 P7 179.24(7) . . . . ?
P5 P6 P7 O3 96.64(18) . . . . ?
P5 P6 P7 O2 -154.16(17) . . . . ?
P5 P6 P7 Ru1 -22.93(11) . . . . ?
C112 Ru1 P7 O3 -15.9(3) . . . . ?
C111 Ru1 P7 O3 21.4(3) . . . . ?
P4 Ru1 P7 O3 -127.2(2) . . . . ?
C113 Ru1 P7 O3 -35.5(3) . . . . ?
C115 Ru1 P7 O3 41.2(3) . . . . ?
C114 Ru1 P7 O3 2.3(4) . . . . ?
P1 Ru1 P7 O3 140.1(2) . . . . ?
C112 Ru1 P7 O2 -139.3(3) . . . . ?
C111 Ru1 P7 O2 -102.0(3) . . . . ?
P4 Ru1 P7 O2 109.4(2) . . . . ?
C113 Ru1 P7 O2 -159.0(3) . . . . ?
C115 Ru1 P7 O2 -82.2(3) . . . . ?
C114 Ru1 P7 O2 -121.1(4) . . . . ?
P1 Ru1 P7 O2 16.7(2) . . . . ?
C112 Ru1 P7 P6 99.23(19) . . . . ?
C111 Ru1 P7 P6 136.5(2) . . . . ?
P4 Ru1 P7 P6 -12.07(8) . . . . ?
C113 Ru1 P7 P6 79.6(2) . . . . ?
C115 Ru1 P7 P6 156.3(2) . . . . ?
C114 Ru1 P7 P6 117.4(4) . . . . ?
P1 Ru1 P7 P6 -104.75(8) . . . . ?
C21 P1 C11 C12 -5.4(5) . . . . ?
C31 P1 C11 C12 -111.1(5) . . . . ?
Ru1 P1 C11 C12 120.7(4) . . . . ?
C21 P1 C11 C16 178.2(4) . . . . ?
C31 P1 C11 C16 72.4(4) . . . . ?
Ru1 P1 C11 C16 -55.7(4) . . . . ?
C16 C11 C12 C13 -0.7(9) . . . . ?
P1 C11 C12 C13 -177.2(5) . . . . ?
C11 C12 C13 C14 0.1(11) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C14 C15 C16 C11 -0.6(9) . . . . ?
C12 C11 C16 C15 0.9(8) . . . . ?
P1 C11 C16 C15 177.5(4) . . . . ?
C31 P1 C21 C26 -154.8(4) . . . . ?
C11 P1 C21 C26 96.3(5) . . . . ?
Ru1 P1 C21 C26 -25.2(5) . . . . ?
C31 P1 C21 C22 26.9(4) . . . . ?
C11 P1 C21 C22 -81.9(4) . . . . ?
Ru1 P1 C21 C22 156.5(3) . . . . ?
C26 C21 C22 C23 0.6(7) . . . . ?
P1 C21 C22 C23 178.9(4) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C22 C21 C26 C25 0.0(8) . . . . ?
P1 C21 C26 C25 -178.3(5) . . . . ?
C24 C25 C26 C21 -0.3(10) . . . . ?
C21 P1 C31 C32 -126.1(5) . . . . ?
C11 P1 C31 C32 -19.3(5) . . . . ?
Ru1 P1 C31 C32 104.4(5) . . . . ?
C21 P1 C31 C36 56.5(4) . . . . ?
C11 P1 C31 C36 163.3(4) . . . . ?
Ru1 P1 C31 C36 -73.0(4) . . . . ?
C36 C31 C32 C33 1.4(9) . . . . ?
P1 C31 C32 C33 -176.0(5) . . . . ?
C31 C32 C33 C34 -1.3(10) . . . . ?
C32 C33 C34 C35 0.3(10) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C31 -0.4(8) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
P1 C31 C36 C35 177.0(4) . . . . ?
C51 P3 C41 C42 -154.9(4) . . . . ?
C61 P3 C41 C42 98.9(5) . . . . ?
Ru2 P3 C41 C42 -18.8(5) . . . . ?
C51 P3 C41 C46 33.8(5) . . . . ?
C61 P3 C41 C46 -72.4(5) . . . . ?
Ru2 P3 C41 C46 170.0(4) . . . . ?
C46 C41 C42 C43 -0.6(8) . . . . ?
P3 C41 C42 C43 -172.1(4) . . . . ?
C41 C42 C43 C44 -1.1(9) . . . . ?
C42 C43 C44 C45 1.4(10) . . . . ?
C43 C44 C45 C46 0.1(11) . . . . ?
C44 C45 C46 C41 -1.8(10) . . . . ?
C42 C41 C46 C45 2.0(9) . . . . ?
P3 C41 C46 C45 173.5(5) . . . . ?
C41 P3 C51 C52 -143.4(5) . . . . ?
C61 P3 C51 C52 -40.4(5) . . . . ?
Ru2 P3 C51 C52 84.8(5) . . . . ?
C41 P3 C51 C56 39.2(5) . . . . ?
C61 P3 C51 C56 142.2(5) . . . . ?
Ru2 P3 C51 C56 -92.6(5) . . . . ?
C56 C51 C52 C53 2.3(8) . . . . ?
P3 C51 C52 C53 -175.2(4) . . . . ?
C51 C52 C53 C54 -0.7(10) . . . . ?
C52 C53 C54 C55 -0.8(12) . . . . ?
C53 C54 C55 C56 0.7(13) . . . . ?
C54 C55 C56 C51 0.9(13) . . . . ?
C52 C51 C56 C55 -2.3(10) . . . . ?
P3 C51 C56 C55 175.2(6) . . . . ?
C41 P3 C61 C66 -9.7(5) . . . . ?
C51 P3 C61 C66 -113.6(5) . . . . ?
Ru2 P3 C61 C66 112.7(5) . . . . ?
C41 P3 C61 C62 174.3(5) . . . . ?
C51 P3 C61 C62 70.4(5) . . . . ?
Ru2 P3 C61 C62 -63.3(5) . . . . ?
C66 C61 C62 C63 1.3(9) . . . . ?
P3 C61 C62 C63 177.4(5) . . . . ?
C61 C62 C63 C64 -0.9(11) . . . . ?
C62 C63 C64 C65 0.0(12) . . . . ?
C63 C64 C65 C66 0.5(12) . . . . ?
C62 C61 C66 C65 -0.7(9) . . . . ?
P3 C61 C66 C65 -176.7(5) . . . . ?
C64 C65 C66 C61 -0.1(10) . . . . ?
C81 P2 C71 C76 -90.1(9) . . . . ?
C91 P2 C71 C76 16.2(9) . . . . ?
Ru2 P2 C71 C76 139.3(8) . . . . ?
C81 P2 C71 C72 86.4(6) . . . . ?
C91 P2 C71 C72 -167.3(6) . . . . ?
Ru2 P2 C71 C72 -44.3(7) . . . . ?
C76 C71 C72 C73 0.3(12) . . . . ?
P2 C71 C72 C73 -176.3(6) . . . . ?
C71 C72 C73 C74 1.5(14) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C73 C74 C75 C76 -3(2) . . . . ?
C74 C75 C76 C71 5(2) . . . . ?
C72 C71 C76 C75 -3.6(18) . . . . ?
P2 C71 C76 C75 172.9(11) . . . . ?
C71 P2 C81 C82 17.7(7) . . . . ?
C91 P2 C81 C82 -85.0(7) . . . . ?
Ru2 P2 C81 C82 142.7(6) . . . . ?
C71 P2 C81 C86 -159.8(5) . . . . ?
C91 P2 C81 C86 97.5(5) . . . . ?
Ru2 P2 C81 C86 -34.8(6) . . . . ?
C86 C81 C82 C83 -4.8(14) . . . . ?
P2 C81 C82 C83 177.7(8) . . . . ?
C81 C82 C83 C84 1.5(18) . . . . ?
C82 C83 C84 C85 3.5(17) . . . . ?
C83 C84 C85 C86 -5.0(13) . . . . ?
C82 C81 C86 C85 3.2(11) . . . . ?
P2 C81 C86 C85 -179.3(6) . . . . ?
C84 C85 C86 C81 1.8(12) . . . . ?
C71 P2 C91 C96 -112.5(5) . . . . ?
C81 P2 C91 C96 -9.8(5) . . . . ?
Ru2 P2 C91 C96 126.0(5) . . . . ?
C71 P2 C91 C92 65.6(6) . . . . ?
C81 P2 C91 C92 168.3(5) . . . . ?
Ru2 P2 C91 C92 -55.9(6) . . . . ?
C96 C91 C92 C93 -1.7(11) . . . . ?
P2 C91 C92 C93 -179.9(6) . . . . ?
C91 C92 C93 C94 0.5(12) . . . . ?
C92 C93 C94 C95 0.1(12) . . . . ?
C93 C94 C95 C96 0.6(11) . . . . ?
C92 C91 C96 C95 2.4(9) . . . . ?
P2 C91 C96 C95 -179.5(5) . . . . ?
C94 C95 C96 C91 -1.9(10) . . . . ?
C104 Ru2 C101 C102 79.2(4) . . . . ?
C105 Ru2 C101 C102 116.9(5) . . . . ?
C103 Ru2 C101 C102 37.2(3) . . . . ?
P5 Ru2 C101 C102 -41.6(4) . . . . ?
P2 Ru2 C101 C102 117.8(3) . . . . ?
P3 Ru2 C101 C102 -137.8(3) . . . . ?
C104 Ru2 C101 C105 -37.8(3) . . . . ?
C103 Ru2 C101 C105 -79.7(3) . . . . ?
C102 Ru2 C101 C105 -116.9(5) . . . . ?
P5 Ru2 C101 C105 -158.6(3) . . . . ?
P2 Ru2 C101 C105 0.8(4) . . . . ?
P3 Ru2 C101 C105 105.3(3) . . . . ?
C105 C101 C102 C103 0.3(6) . . . . ?
Ru2 C101 C102 C103 -62.1(4) . . . . ?
C105 C101 C102 Ru2 62.4(4) . . . . ?
C104 Ru2 C102 C101 -80.0(4) . . . . ?
C105 Ru2 C102 C101 -38.0(3) . . . . ?
C103 Ru2 C102 C101 -117.5(5) . . . . ?
P5 Ru2 C102 C101 146.0(3) . . . . ?
P2 Ru2 C102 C101 -116.1(3) . . . . ?
P3 Ru2 C102 C101 47.4(4) . . . . ?
C104 Ru2 C102 C103 37.5(3) . . . . ?
C105 Ru2 C102 C103 79.5(4) . . . . ?
C101 Ru2 C102 C103 117.5(5) . . . . ?
P5 Ru2 C102 C103 -96.5(3) . . . . ?
P2 Ru2 C102 C103 1.4(4) . . . . ?
P3 Ru2 C102 C103 164.9(3) . . . . ?
C101 C102 C103 C104 -0.5(6) . . . . ?
Ru2 C102 C103 C104 -62.6(4) . . . . ?
C101 C102 C103 Ru2 62.0(4) . . . . ?
C105 Ru2 C103 C104 36.7(4) . . . . ?
C101 Ru2 C103 C104 79.6(4) . . . . ?
C102 Ru2 C103 C104 116.7(5) . . . . ?
P5 Ru2 C103 C104 -156.4(3) . . . . ?
P2 Ru2 C103 C104 -62.4(4) . . . . ?
P3 Ru2 C103 C104 89.4(4) . . . . ?
C104 Ru2 C103 C102 -116.7(5) . . . . ?
C105 Ru2 C103 C102 -80.0(4) . . . . ?
C101 Ru2 C103 C102 -37.1(3) . . . . ?
P5 Ru2 C103 C102 86.9(3) . . . . ?
P2 Ru2 C103 C102 -179.1(3) . . . . ?
P3 Ru2 C103 C102 -27.4(5) . . . . ?
C102 C103 C104 C105 0.6(6) . . . . ?
Ru2 C103 C104 C105 -62.4(4) . . . . ?
C102 C103 C104 Ru2 63.0(4) . . . . ?
C101 Ru2 C104 C105 38.6(3) . . . . ?
C103 Ru2 C104 C105 118.3(5) . . . . ?
C102 Ru2 C104 C105 80.7(4) . . . . ?
P5 Ru2 C104 C105 149.4(3) . . . . ?
P2 Ru2 C104 C105 -119.6(3) . . . . ?
P3 Ru2 C104 C105 -16.8(4) . . . . ?
C105 Ru2 C104 C103 -118.3(5) . . . . ?
C101 Ru2 C104 C103 -79.7(4) . . . . ?
C102 Ru2 C104 C103 -37.6(3) . . . . ?
P5 Ru2 C104 C103 31.1(4) . . . . ?
P2 Ru2 C104 C103 122.1(3) . . . . ?
P3 Ru2 C104 C103 -135.1(3) . . . . ?
C103 C104 C105 C101 -0.4(6) . . . . ?
Ru2 C104 C105 C101 -62.9(4) . . . . ?
C103 C104 C105 Ru2 62.6(4) . . . . ?
C102 C101 C105 C104 0.0(6) . . . . ?
Ru2 C101 C105 C104 63.0(4) . . . . ?
C102 C101 C105 Ru2 -63.0(4) . . . . ?
C101 Ru2 C105 C104 -115.9(5) . . . . ?
C103 Ru2 C105 C104 -36.7(3) . . . . ?
C102 Ru2 C105 C104 -78.7(4) . . . . ?
P5 Ru2 C105 C104 -69.1(6) . . . . ?
P2 Ru2 C105 C104 64.6(3) . . . . ?
P3 Ru2 C105 C104 167.7(3) . . . . ?
C104 Ru2 C105 C101 115.9(5) . . . . ?
C103 Ru2 C105 C101 79.2(3) . . . . ?
C102 Ru2 C105 C101 37.2(3) . . . . ?
P5 Ru2 C105 C101 46.8(6) . . . . ?
P2 Ru2 C105 C101 -179.5(3) . . . . ?
P3 Ru2 C105 C101 -76.4(3) . . . . ?
C112 Ru1 C111 C115 -116.9(6) . . . . ?
P7 Ru1 C111 C115 152.8(4) . . . . ?
P4 Ru1 C111 C115 -114.8(4) . . . . ?
C113 Ru1 C111 C115 -79.2(4) . . . . ?
C114 Ru1 C111 C115 -37.1(4) . . . . ?
P1 Ru1 C111 C115 54.1(4) . . . . ?
P7 Ru1 C111 C112 -90.3(4) . . . . ?
P4 Ru1 C111 C112 2.2(6) . . . . ?
C113 Ru1 C111 C112 37.7(4) . . . . ?
C115 Ru1 C111 C112 116.9(6) . . . . ?
C114 Ru1 C111 C112 79.9(4) . . . . ?
P1 Ru1 C111 C112 171.0(3) . . . . ?
C115 C111 C112 C113 -0.8(6) . . . . ?
Ru1 C111 C112 C113 -63.7(4) . . . . ?
C115 C111 C112 Ru1 62.9(4) . . . . ?
C111 Ru1 C112 C113 115.9(5) . . . . ?
P7 Ru1 C112 C113 -152.3(4) . . . . ?
P4 Ru1 C112 C113 -62.9(4) . . . . ?
C115 Ru1 C112 C113 78.5(4) . . . . ?
C114 Ru1 C112 C113 37.0(4) . . . . ?
P1 Ru1 C112 C113 97.3(5) . . . . ?
P7 Ru1 C112 C111 91.8(4) . . . . ?
P4 Ru1 C112 C111 -178.8(3) . . . . ?
C113 Ru1 C112 C111 -115.9(5) . . . . ?
C115 Ru1 C112 C111 -37.4(4) . . . . ?
C114 Ru1 C112 C111 -78.9(4) . . . . ?
P1 Ru1 C112 C111 -18.6(6) . . . . ?
C111 C112 C113 C114 0.7(6) . . . . ?
Ru1 C112 C113 C114 -62.6(4) . . . . ?
C111 C112 C113 Ru1 63.3(4) . . . . ?
C111 Ru1 C113 C112 -38.4(4) . . . . ?
P7 Ru1 C113 C112 34.3(4) . . . . ?
P4 Ru1 C113 C112 123.9(4) . . . . ?
C115 Ru1 C113 C112 -80.8(4) . . . . ?
C114 Ru1 C113 C112 -117.9(6) . . . . ?
P1 Ru1 C113 C112 -139.1(3) . . . . ?
C112 Ru1 C113 C114 117.9(6) . . . . ?
C111 Ru1 C113 C114 79.5(4) . . . . ?
P7 Ru1 C113 C114 152.2(3) . . . . ?
P4 Ru1 C113 C114 -118.2(4) . . . . ?
C115 Ru1 C113 C114 37.1(4) . . . . ?
P1 Ru1 C113 C114 -21.3(5) . . . . ?
C112 C113 C114 C115 -0.4(6) . . . . ?
Ru1 C113 C114 C115 -62.5(4) . . . . ?
C112 C113 C114 Ru1 62.1(4) . . . . ?
C112 Ru1 C114 C115 80.3(4) . . . . ?
C111 Ru1 C114 C115 37.6(4) . . . . ?
P7 Ru1 C114 C115 59.6(6) . . . . ?
P4 Ru1 C114 C115 -174.8(3) . . . . ?
C113 Ru1 C114 C115 117.2(5) . . . . ?
P1 Ru1 C114 C115 -77.0(4) . . . . ?
C112 Ru1 C114 C113 -36.9(4) . . . . ?
C111 Ru1 C114 C113 -79.5(4) . . . . ?
P7 Ru1 C114 C113 -57.6(6) . . . . ?
P4 Ru1 C114 C113 68.1(4) . . . . ?
C115 Ru1 C114 C113 -117.2(6) . . . . ?
P1 Ru1 C114 C113 165.9(3) . . . . ?
C113 C114 C115 C111 -0.1(6) . . . . ?
Ru1 C114 C115 C111 -62.5(4) . . . . ?
C113 C114 C115 Ru1 62.4(4) . . . . ?
C112 C111 C115 C114 0.6(6) . . . . ?
Ru1 C111 C115 C114 63.1(4) . . . . ?
C112 C111 C115 Ru1 -62.5(4) . . . . ?
C112 Ru1 C115 C114 -79.3(4) . . . . ?
C111 Ru1 C115 C114 -117.0(6) . . . . ?
P7 Ru1 C115 C114 -151.2(3) . . . . ?
P4 Ru1 C115 C114 8.5(5) . . . . ?
C113 Ru1 C115 C114 -37.4(4) . . . . ?
P1 Ru1 C115 C114 108.7(4) . . . . ?
C112 Ru1 C115 C111 37.7(4) . . . . ?
P7 Ru1 C115 C111 -34.1(5) . . . . ?
P4 Ru1 C115 C111 125.6(4) . . . . ?
C113 Ru1 C115 C111 79.6(4) . . . . ?
C114 Ru1 C115 C111 117.0(6) . . . . ?
P1 Ru1 C115 C111 -134.3(4) . . . . ?
O6 S1 C121 F3 -174.0(6) . . . . ?
O4 S1 C121 F3 -52.2(6) . . . . ?
O5 S1 C121 F3 65.9(6) . . . . ?
O6 S1 C121 F2 64.0(6) . . . . ?
O4 S1 C121 F2 -174.2(5) . . . . ?
O5 S1 C121 F2 -56.1(5) . . . . ?
O6 S1 C121 F1 -55.7(6) . . . . ?
O4 S1 C121 F1 66.2(5) . . . . ?
O5 S1 C121 F1 -175.7(5) . . . . ?
O7A S2A C1A F5A -57.5(9) . . . . ?
O8A S2A C1A F5A 64.4(9) . . . . ?
O9A S2A C1A F5A -178.8(8) . . . . ?
O7A S2A C1A F6A 60.6(9) . . . . ?
O8A S2A C1A F6A -177.5(8) . . . . ?
O9A S2A C1A F6A -60.7(8) . . . . ?
O7A S2A C1A F4A -177.4(8) . . . . ?
O8A S2A C1A F4A -55.5(8) . . . . ?
O9A S2A C1A F4A 61.3(8) . . . . ?
O9B S2B C1B F5B 174.2(9) . . . . ?
O7B S2B C1B F5B 52.5(10) . . . . ?
O8B S2B C1B F5B -65.2(10) . . . . ?
O9B S2B C1B F6B 56.3(10) . . . . ?
O7B S2B C1B F6B -65.4(10) . . . . ?
O8B S2B C1B F6B 176.9(9) . . . . ?
O9B S2B C1B F4B -61.0(10) . . . . ?
O7B S2B C1B F4B 177.3(9) . . . . ?
O8B S2B C1B F4B 59.6(10) . . . . ?
