#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/33/7013344.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_7013344
loop_
_publ_author_name
'Jamie F. Bickley'
'Annemarie A. La Pensée'
'Simon J. Higgins'
'Clare A. Stuart'
_publ_section_title
;
 Syntheses, characterisation and some ligand substitution chemistry of
 Ru(II)--diphosphine triflate complexes
;
_journal_issue                   24
_journal_name_full               'Dalton Trans.'
_journal_page_first              4663
_journal_page_last               4668
_journal_paper_doi               10.1039/b306552a
_journal_year                    2003
_chemical_formula_sum            'C52 H46 F6 O7 P4 Ru S2'
_chemical_formula_weight         1185.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 114.936(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.109(3)
_cell_length_b                   11.4033(12)
_cell_length_c                   22.700(3)
_cell_measurement_temperature    213(2)
_cell_volume                     5189.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27325
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Plae yellow'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         6477
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                4569
_reflns_number_total             6477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306552a.txt
_cod_data_source_block           cs191
_cod_original_cell_volume        5189.4(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7013344
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
C1 C 0.2419(3) -0.0724(4) -0.0383(2) 0.0308(12) Uani 1 1 d . . .
C2 C 0.2175(3) -0.1873(4) -0.0535(3) 0.0505(15) Uani 1 1 d . . .
H2 H 0.1750 -0.2066 -0.0563 0.061 Uiso 1 1 calc R . .
C3 C 0.2564(4) -0.2719(4) -0.0643(3) 0.0608(18) Uani 1 1 d . . .
H3 H 0.2403 -0.3491 -0.0739 0.073 Uiso 1 1 calc R . .
C4 C 0.3174(4) -0.2455(5) -0.0614(3) 0.0625(19) Uani 1 1 d . . .
H4 H 0.3426 -0.3039 -0.0700 0.075 Uiso 1 1 calc R . .
C5 C 0.3429(3) -0.1334(5) -0.0458(3) 0.0633(18) Uani 1 1 d . . .
H5 H 0.3857 -0.1156 -0.0425 0.076 Uiso 1 1 calc R . .
C6 C 0.3035(3) -0.0462(4) -0.0348(3) 0.0437(14) Uani 1 1 d . . .
H6 H 0.3199 0.0308 -0.0251 0.052 Uiso 1 1 calc R . .
C7 C 0.1327(2) 0.0768(4) -0.1070(2) 0.0304(11) Uani 1 1 d . . .
C8 C 0.0699(3) 0.0224(5) -0.1363(3) 0.0558(16) Uani 1 1 d . . .
H8 H 0.0569 -0.0325 -0.1129 0.067 Uiso 1 1 calc R . .
C9 C 0.0275(3) 0.0498(6) -0.1993(3) 0.0683(19) Uani 1 1 d . . .
H9 H -0.0146 0.0138 -0.2186 0.082 Uiso 1 1 calc R . .
C10 C 0.0457(3) 0.1290(5) -0.2344(3) 0.0588(16) Uani 1 1 d . . .
H10 H 0.0163 0.1472 -0.2774 0.071 Uiso 1 1 calc R . .
C11 C 0.1071(3) 0.1811(4) -0.2064(3) 0.0504(15) Uani 1 1 d . . .
H11 H 0.1201 0.2342 -0.2305 0.060 Uiso 1 1 calc R . .
C12 C 0.1501(3) 0.1562(4) -0.1428(2) 0.0367(12) Uani 1 1 d . . .
H12 H 0.1917 0.1941 -0.1238 0.044 Uiso 1 1 calc R . .
C13 C 0.1469(2) -0.0181(4) 0.0190(2) 0.0305(11) Uani 1 1 d . . .
H13A H 0.1669 -0.0910 0.0419 0.037 Uiso 1 1 calc R . .
H13B H 0.0996 -0.0306 -0.0094 0.037 Uiso 1 1 calc R . .
C14 C 0.0779(2) 0.1757(4) 0.0470(2) 0.0278(11) Uani 1 1 d . . .
C15 C 0.0484(2) 0.2019(4) 0.0884(3) 0.0384(12) Uani 1 1 d . . .
H15 H 0.0709 0.1835 0.1327 0.046 Uiso 1 1 calc R . .
C16 C -0.0134(3) 0.2546(4) 0.0656(3) 0.0501(16) Uani 1 1 d . . .
H16 H -0.0323 0.2720 0.0947 0.060 Uiso 1 1 calc R . .
C17 C -0.0480(3) 0.2825(4) 0.0003(3) 0.0470(15) Uani 1 1 d . . .
H17 H -0.0901 0.3185 -0.0150 0.056 Uiso 1 1 calc R . .
C18 C -0.0197(2) 0.2564(4) -0.0413(3) 0.0443(14) Uani 1 1 d . . .
H18 H -0.0428 0.2740 -0.0857 0.053 Uiso 1 1 calc R . .
C19 C 0.0428(2) 0.2042(4) -0.0187(3) 0.0383(12) Uani 1 1 d . . .
H19 H 0.0617 0.1878 -0.0479 0.046 Uiso 1 1 calc R . .
C20 C 0.1708(2) 0.0438(4) 0.1523(2) 0.0264(11) Uani 1 1 d . . .
C21 C 0.1933(2) 0.1118(4) 0.2084(2) 0.0340(12) Uani 1 1 d . . .
H21 H 0.2053 0.1904 0.2068 0.041 Uiso 1 1 calc R . .
C22 C 0.1983(3) 0.0649(5) 0.2662(3) 0.0468(14) Uani 1 1 d . . .
H22 H 0.2137 0.1115 0.3039 0.056 Uiso 1 1 calc R . .
C23 C 0.1805(3) -0.0501(5) 0.2689(3) 0.0551(16) Uani 1 1 d . . .
H23 H 0.1842 -0.0821 0.3084 0.066 Uiso 1 1 calc R . .
C24 C 0.1575(3) -0.1180(5) 0.2139(3) 0.0575(17) Uani 1 1 d . . .
H24 H 0.1452 -0.1964 0.2158 0.069 Uiso 1 1 calc R . .
C25 C 0.1523(3) -0.0718(4) 0.1555(3) 0.0428(14) Uani 1 1 d . . .
H25 H 0.1363 -0.1187 0.1179 0.051 Uiso 1 1 calc R . .
C26 C 0.4034(2) 0.0899(4) 0.1241(2) 0.0360(12) Uani 1 1 d . . .
C27 C 0.4381(3) 0.1905(5) 0.1231(3) 0.0532(16) Uani 1 1 d . . .
H27 H 0.4209 0.2643 0.1263 0.064 Uiso 1 1 calc R . .
C28 C 0.4980(3) 0.1834(7) 0.1174(3) 0.080(2) Uani 1 1 d . . .
H28 H 0.5209 0.2523 0.1163 0.097 Uiso 1 1 calc R . .
C29 C 0.5238(4) 0.0773(9) 0.1134(4) 0.092(3) Uani 1 1 d . . .
H29 H 0.5654 0.0727 0.1114 0.110 Uiso 1 1 calc R . .
C30 C 0.4894(4) -0.0226(7) 0.1121(4) 0.085(2) Uani 1 1 d . . .
H30 H 0.5068 -0.0954 0.1073 0.102 Uiso 1 1 calc R . .
C31 C 0.4295(3) -0.0193(5) 0.1177(3) 0.0573(16) Uani 1 1 d . . .
H31 H 0.4066 -0.0890 0.1171 0.069 Uiso 1 1 calc R . .
C32 C 0.3188(2) -0.0411(4) 0.1668(2) 0.0293(11) Uani 1 1 d . . .
C33 C 0.3387(3) -0.0537(4) 0.2329(3) 0.0450(14) Uani 1 1 d . . .
H33 H 0.3548 0.0116 0.2604 0.054 Uiso 1 1 calc R . .
C34 C 0.3351(3) -0.1635(5) 0.2591(3) 0.0636(19) Uani 1 1 d . . .
H34 H 0.3488 -0.1720 0.3041 0.076 Uiso 1 1 calc R . .
C35 C 0.3112(3) -0.2594(5) 0.2183(4) 0.068(2) Uani 1 1 d . . .
H35 H 0.3078 -0.3326 0.2357 0.082 Uiso 1 1 calc R . .
C36 C 0.2926(3) -0.2484(4) 0.1530(4) 0.0607(18) Uani 1 1 d . . .
H36 H 0.2771 -0.3144 0.1259 0.073 Uiso 1 1 calc R . .
C37 C 0.2963(3) -0.1406(4) 0.1265(3) 0.0420(13) Uani 1 1 d . . .
H37 H 0.2838 -0.1338 0.0816 0.050 Uiso 1 1 calc R . .
C38 C 0.3389(2) 0.2094(3) 0.1963(2) 0.0278(11) Uani 1 1 d . . .
H38A H 0.3861 0.2298 0.2203 0.033 Uiso 1 1 calc R . .
H38B H 0.3203 0.1850 0.2267 0.033 Uiso 1 1 calc R . .
C39 C 0.3528(2) 0.4386(4) 0.1471(2) 0.0268(11) Uani 1 1 d . . .
C40 C 0.4047(3) 0.4639(4) 0.2066(3) 0.0447(14) Uani 1 1 d . . .
H40 H 0.4077 0.4250 0.2443 0.054 Uiso 1 1 calc R . .
C41 C 0.4523(3) 0.5465(5) 0.2108(3) 0.0585(17) Uani 1 1 d . . .
H41 H 0.4876 0.5624 0.2513 0.070 Uiso 1 1 calc R . .
C42 C 0.4488(3) 0.6054(5) 0.1569(3) 0.0524(16) Uani 1 1 d . . .
H42 H 0.4816 0.6609 0.1603 0.063 Uiso 1 1 calc R . .
C43 C 0.3966(3) 0.5823(4) 0.0976(3) 0.0439(14) Uani 1 1 d . . .
H43 H 0.3935 0.6230 0.0605 0.053 Uiso 1 1 calc R . .
C44 C 0.3485(2) 0.4989(4) 0.0924(2) 0.0324(12) Uani 1 1 d . . .
H44 H 0.3131 0.4835 0.0518 0.039 Uiso 1 1 calc R . .
C45 C 0.2427(2) 0.4023(3) 0.1798(2) 0.0279(11) Uani 1 1 d . . .
C46 C 0.1784(3) 0.4404(4) 0.1409(3) 0.0421(13) Uani 1 1 d . . .
H46 H 0.1591 0.4242 0.0961 0.051 Uiso 1 1 calc R . .
C47 C 0.1428(3) 0.5026(5) 0.1685(4) 0.065(2) Uani 1 1 d . . .
H47 H 0.0994 0.5294 0.1425 0.078 Uiso 1 1 calc R . .
C48 C 0.1717(4) 0.5247(5) 0.2347(4) 0.071(2) Uani 1 1 d . . .
H48 H 0.1478 0.5670 0.2535 0.085 Uiso 1 1 calc R . .
C49 C 0.2346(4) 0.4858(5) 0.2732(3) 0.0619(18) Uani 1 1 d . . .
H49 H 0.2534 0.5008 0.3181 0.074 Uiso 1 1 calc R . .
C50 C 0.2705(3) 0.4249(4) 0.2464(3) 0.0427(14) Uani 1 1 d . . .
H50 H 0.3138 0.3985 0.2730 0.051 Uiso 1 1 calc R . .
C72 C 0.0878(3) 0.4629(4) -0.1024(3) 0.0494(15) Uani 1 1 d . . .
C75 C 0.4275(5) 0.3862(7) 0.9420(5) 0.097(3) Uani 1 1 d . . .
P1 P 0.19315(6) 0.04391(9) -0.02437(6) 0.0266(3) Uani 1 1 d . . .
P2 P 0.16031(6) 0.10677(9) 0.07506(6) 0.0245(3) Uani 1 1 d . . .
P3 P 0.32506(6) 0.10003(9) 0.13233(6) 0.0247(3) Uani 1 1 d . . .
P4 P 0.29010(6) 0.32837(9) 0.14151(6) 0.0237(3) Uani 1 1 d . . .
F1 F 0.04368(15) 0.4749(3) -0.07738(18) 0.0644(10) Uani 1 1 d . . .
F2 F 0.08800(17) 0.5647(3) -0.13270(17) 0.0713(11) Uani 1 1 d . . .
F3 F 0.0666(2) 0.3793(3) -0.14615(19) 0.1033(16) Uani 1 1 d . . .
F4 F 0.4161(3) 0.4225(4) 0.9901(3) 0.150(3) Uani 1 1 d . . .
F5 F 0.4934(3) 0.3510(6) 0.9665(3) 0.144(2) Uani 1 1 d . . .
F6 F 0.4265(4) 0.4723(4) 0.9043(3) 0.166(3) Uani 1 1 d . . .
S1 S 0.17134(6) 0.43780(9) -0.03985(6) 0.0288(3) Uani 1 1 d . . .
S2 S 0.37879(8) 0.26149(12) 0.90135(8) 0.0494(4) Uani 1 1 d . . .
O1 O 0.16439(15) 0.3225(2) -0.01444(15) 0.0345(8) Uani 1 1 d . . .
O2 O 0.18130(17) 0.5335(3) 0.00470(16) 0.0408(9) Uani 1 1 d . . .
O3 O 0.21339(17) 0.4365(3) -0.07368(16) 0.0396(9) Uani 1 1 d . . .
O4 O 0.3912(2) 0.1784(3) 0.9506(2) 0.0738(13) Uani 1 1 d . . .
O5 O 0.3994(2) 0.2375(4) 0.8513(2) 0.0719(13) Uani 1 1 d . . .
O6 O 0.3118(2) 0.3014(6) 0.8804(3) 0.133(2) Uani 1 1 d . . .
O7 O 0.30356(16) 0.2645(3) 0.00609(17) 0.0306(8) Uani 1 1 d D . .
H51 H 0.3398(18) 0.230(4) 0.007(3) 0.060(18) Uiso 1 1 d D . .
H52 H 0.296(7) 0.331(7) -0.019(6) 0.29(7) Uiso 1 1 d D . .
Ru1 Ru 0.240280(17) 0.19713(3) 0.051368(17) 0.01942(12) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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'
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
C6 C1 C2 119.3(4) . . ?
C6 C1 P1 118.8(3) . . ?
C2 C1 P1 121.9(4) . . ?
C3 C2 C1 119.4(5) . . ?
C4 C3 C2 121.1(5) . . ?
C3 C4 C5 120.6(5) . . ?
C4 C5 C6 118.8(6) . . ?
C1 C6 C5 120.7(5) . . ?
C12 C7 C8 118.6(5) . . ?
C12 C7 P1 118.4(4) . . ?
C8 C7 P1 123.0(4) . . ?
C9 C8 C7 119.7(5) . . ?
C10 C9 C8 121.0(6) . . ?
C11 C10 C9 119.4(6) . . ?
C10 C11 C12 120.6(5) . . ?
C7 C12 C11 120.7(5) . . ?
P1 C13 P2 96.2(2) . . ?
C15 C14 C19 117.7(4) . . ?
C15 C14 P2 122.7(4) . . ?
C19 C14 P2 119.6(3) . . ?
C16 C15 C14 121.1(5) . . ?
C15 C16 C17 120.8(5) . . ?
C18 C17 C16 118.7(5) . . ?
C17 C18 C19 120.8(6) . . ?
C18 C19 C14 120.8(5) . . ?
C21 C20 C25 118.7(4) . . ?
C21 C20 P2 120.9(3) . . ?
C25 C20 P2 120.2(4) . . ?
C22 C21 C20 120.6(5) . . ?
C23 C22 C21 120.0(5) . . ?
C24 C23 C22 120.1(5) . . ?
C23 C24 C25 120.4(5) . . ?
C24 C25 C20 120.1(5) . . ?
C27 C26 C31 118.4(5) . . ?
C27 C26 P3 120.4(4) . . ?
C31 C26 P3 121.1(4) . . ?
C26 C27 C28 120.8(6) . . ?
C29 C28 C27 120.2(7) . . ?
C28 C29 C30 120.0(6) . . ?
C29 C30 C31 121.4(7) . . ?
C30 C31 C26 119.0(6) . . ?
C33 C32 C37 119.0(4) . . ?
C33 C32 P3 120.8(4) . . ?
C37 C32 P3 120.1(4) . . ?
C32 C33 C34 120.3(5) . . ?
C35 C34 C33 119.7(6) . . ?
C36 C35 C34 120.5(5) . . ?
C35 C36 C37 120.5(6) . . ?
C36 C37 C32 120.0(5) . . ?
P3 C38 P4 96.3(2) . . ?
C40 C39 C44 119.1(4) . . ?
C40 C39 P4 120.1(4) . . ?
C44 C39 P4 120.8(3) . . ?
C41 C40 C39 120.1(5) . . ?
C42 C41 C40 121.3(5) . . ?
C41 C42 C43 119.1(5) . . ?
C42 C43 C44 120.5(5) . . ?
C39 C44 C43 120.0(5) . . ?
C46 C45 C50 119.8(5) . . ?
C46 C45 P4 118.7(4) . . ?
C50 C45 P4 121.5(4) . . ?
C45 C46 C47 119.6(6) . . ?
C48 C47 C46 119.5(6) . . ?
C49 C48 C47 120.9(6) . . ?
C48 C49 C50 120.2(6) . . ?
C49 C50 C45 120.0(6) . . ?
F3 C72 F1 107.9(5) . . ?
F3 C72 F2 108.4(5) . . ?
F1 C72 F2 106.9(4) . . ?
F3 C72 S1 113.4(4) . . ?
F1 C72 S1 111.7(4) . . ?
F2 C72 S1 108.2(4) . . ?
F4 C75 F6 111.2(7) . . ?
F4 C75 F5 107.5(8) . . ?
F6 C75 F5 102.0(7) . . ?
F4 C75 S2 113.7(5) . . ?
F6 C75 S2 115.1(7) . . ?
F5 C75 S2 106.3(6) . . ?
C1 P1 C7 101.6(2) . . ?
C1 P1 C13 108.5(2) . . ?
C7 P1 C13 107.4(2) . . ?
C1 P1 Ru1 123.62(16) . . ?
C7 P1 Ru1 120.22(14) . . ?
C13 P1 Ru1 93.96(14) . . ?
C20 P2 C14 102.0(2) . . ?
C20 P2 C13 106.1(2) . . ?
C14 P2 C13 104.1(2) . . ?
C20 P2 Ru1 127.24(15) . . ?
C14 P2 Ru1 118.44(14) . . ?
C13 P2 Ru1 95.76(15) . . ?
C32 P3 C26 103.6(2) . . ?
C32 P3 C38 106.1(2) . . ?
C26 P3 C38 106.0(2) . . ?
C32 P3 Ru1 126.14(16) . . ?
C26 P3 Ru1 116.21(16) . . ?
C38 P3 Ru1 96.52(14) . . ?
C45 P4 C39 102.67(19) . . ?
C45 P4 C38 107.9(2) . . ?
C39 P4 C38 104.2(2) . . ?
C45 P4 Ru1 123.08(16) . . ?
C39 P4 Ru1 123.28(15) . . ?
C38 P4 Ru1 92.54(14) . . ?
O3 S1 O2 116.3(2) . . ?
O3 S1 O1 113.55(18) . . ?
O2 S1 O1 114.4(2) . . ?
O3 S1 C72 105.0(3) . . ?
O2 S1 C72 103.5(2) . . ?
O1 S1 C72 102.0(2) . . ?
O4 S2 O5 119.2(3) . . ?
O4 S2 O6 107.9(4) . . ?
O5 S2 O6 115.7(4) . . ?
O4 S2 C75 104.7(4) . . ?
O5 S2 C75 103.9(3) . . ?
O6 S2 C75 103.5(5) . . ?
S1 O1 Ru1 131.50(19) . . ?
O7 Ru1 O1 84.84(12) . . ?
O7 Ru1 P3 94.45(9) . . ?
O1 Ru1 P3 168.59(8) . . ?
O7 Ru1 P2 166.42(9) . . ?
O1 Ru1 P2 90.49(8) . . ?
P3 Ru1 P2 92.62(4) . . ?
O7 Ru1 P1 95.20(9) . . ?
O1 Ru1 P1 90.59(9) . . ?
P3 Ru1 P1 100.81(4) . . ?
P2 Ru1 P1 72.06(4) . . ?
O7 Ru1 P4 91.56(9) . . ?
O1 Ru1 P4 96.70(9) . . ?
P3 Ru1 P4 71.92(4) . . ?
P2 Ru1 P4 101.67(4) . . ?
P1 Ru1 P4 170.48(4) . . ?
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
C1 C6 1.363(7) . ?
C1 C2 1.405(6) . ?
C1 P1 1.819(4) . ?
C2 C3 1.382(8) . ?
C3 C4 1.356(8) . ?
C4 C5 1.381(8) . ?
C5 C6 1.411(7) . ?
C7 C12 1.375(6) . ?
C7 C8 1.406(7) . ?
C7 P1 1.826(5) . ?
C8 C9 1.375(8) . ?
C9 C10 1.373(8) . ?
C10 C11 1.368(8) . ?
C11 C12 1.382(7) . ?
C13 P1 1.835(5) . ?
C13 P2 1.848(4) . ?
C14 C15 1.382(7) . ?
C14 C19 1.398(7) . ?
C14 P2 1.834(4) . ?
C15 C16 1.379(7) . ?
C16 C17 1.388(8) . ?
C17 C18 1.368(8) . ?
C18 C19 1.389(7) . ?
C20 C21 1.390(6) . ?
C20 C25 1.391(6) . ?
C20 P2 1.817(5) . ?
C21 C22 1.379(7) . ?
C22 C23 1.378(7) . ?
C23 C24 1.372(8) . ?
C24 C25 1.385(7) . ?
C26 C27 1.386(7) . ?
C26 C31 1.406(7) . ?
C26 P3 1.822(5) . ?
C27 C28 1.386(8) . ?
C28 C29 1.356(10) . ?
C29 C30 1.364(10) . ?
C30 C31 1.382(9) . ?
C32 C33 1.380(7) . ?
C32 C37 1.411(7) . ?
C32 P3 1.820(4) . ?
C33 C34 1.404(7) . ?
C34 C35 1.385(9) . ?
C35 C36 1.366(9) . ?
C36 C37 1.387(7) . ?
C38 P3 1.840(4) . ?
C38 P4 1.849(4) . ?
C39 C40 1.386(7) . ?
C39 C44 1.388(6) . ?
C39 P4 1.835(4) . ?
C40 C41 1.385(7) . ?
C41 C42 1.368(8) . ?
C42 C43 1.379(8) . ?
C43 C44 1.395(6) . ?
C45 C46 1.389(7) . ?
C45 C50 1.394(7) . ?
C45 P4 1.826(4) . ?
C46 C47 1.391(8) . ?
C47 C48 1.386(10) . ?
C48 C49 1.367(10) . ?
C49 C50 1.374(8) . ?
C72 F3 1.312(6) . ?
C72 F1 1.326(6) . ?
C72 F2 1.350(6) . ?
C72 S1 1.816(6) . ?
C75 F4 1.288(8) . ?
C75 F6 1.295(9) . ?
C75 F5 1.383(11) . ?
C75 S2 1.788(7) . ?
P1 Ru1 2.3629(12) . ?
P2 Ru1 2.2976(12) . ?
P3 Ru1 2.2831(13) . ?
P4 Ru1 2.3957(12) . ?
S1 O3 1.434(3) . ?
S1 O2 1.440(3) . ?
S1 O1 1.469(3) . ?
S2 O4 1.401(4) . ?
S2 O5 1.417(4) . ?
S2 O6 1.426(5) . ?
O1 Ru1 2.231(3) . ?
O7 Ru1 2.194(3) . ?
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
C6 C1 C2 C3 0.3(8) . . . . ?
P1 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
P1 C1 C6 C5 -179.5(4) . . . . ?
C4 C5 C6 C1 1.3(9) . . . . ?
C12 C7 C8 C9 -0.2(8) . . . . ?
P1 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C10 0.5(10) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C8 C7 C12 C11 -0.8(7) . . . . ?
P1 C7 C12 C11 177.7(4) . . . . ?
C10 C11 C12 C7 1.5(8) . . . . ?
C19 C14 C15 C16 -0.2(7) . . . . ?
P2 C14 C15 C16 179.5(4) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 C14 0.8(7) . . . . ?
C15 C14 C19 C18 -0.4(7) . . . . ?
P2 C14 C19 C18 180.0(4) . . . . ?
C25 C20 C21 C22 1.0(7) . . . . ?
P2 C20 C21 C22 177.0(4) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
C23 C24 C25 C20 0.4(9) . . . . ?
C21 C20 C25 C24 -1.1(7) . . . . ?
P2 C20 C25 C24 -177.1(4) . . . . ?
C31 C26 C27 C28 -1.5(8) . . . . ?
P3 C26 C27 C28 179.5(5) . . . . ?
C26 C27 C28 C29 -0.6(10) . . . . ?
C27 C28 C29 C30 2.8(12) . . . . ?
C28 C29 C30 C31 -2.8(12) . . . . ?
C29 C30 C31 C26 0.6(11) . . . . ?
C27 C26 C31 C30 1.5(8) . . . . ?
P3 C26 C31 C30 -179.5(5) . . . . ?
C37 C32 C33 C34 -1.4(8) . . . . ?
P3 C32 C33 C34 -178.6(4) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C34 C35 C36 C37 -1.1(10) . . . . ?
C35 C36 C37 C32 -0.6(9) . . . . ?
C33 C32 C37 C36 1.8(7) . . . . ?
P3 C32 C37 C36 179.0(4) . . . . ?
C44 C39 C40 C41 -1.5(8) . . . . ?
P4 C39 C40 C41 179.6(4) . . . . ?
C39 C40 C41 C42 0.7(9) . . . . ?
C40 C41 C42 C43 0.4(9) . . . . ?
C41 C42 C43 C44 -0.8(8) . . . . ?
C40 C39 C44 C43 1.1(7) . . . . ?
P4 C39 C44 C43 -180.0(4) . . . . ?
C42 C43 C44 C39 0.1(7) . . . . ?
C50 C45 C46 C47 1.1(7) . . . . ?
P4 C45 C46 C47 -176.5(4) . . . . ?
C45 C46 C47 C48 -0.6(8) . . . . ?
C46 C47 C48 C49 -0.3(9) . . . . ?
C47 C48 C49 C50 0.7(9) . . . . ?
C48 C49 C50 C45 -0.2(8) . . . . ?
C46 C45 C50 C49 -0.7(7) . . . . ?
P4 C45 C50 C49 176.8(4) . . . . ?
C6 C1 P1 C7 103.3(4) . . . . ?
C2 C1 P1 C7 -75.6(4) . . . . ?
C6 C1 P1 C13 -143.7(4) . . . . ?
C2 C1 P1 C13 37.4(5) . . . . ?
C6 C1 P1 Ru1 -35.6(5) . . . . ?
C2 C1 P1 Ru1 145.5(4) . . . . ?
C12 C7 P1 C1 -86.5(4) . . . . ?
C8 C7 P1 C1 91.8(5) . . . . ?
C12 C7 P1 C13 159.6(4) . . . . ?
C8 C7 P1 C13 -22.0(5) . . . . ?
C12 C7 P1 Ru1 54.2(4) . . . . ?
C8 C7 P1 Ru1 -127.4(4) . . . . ?
P2 C13 P1 C1 139.1(2) . . . . ?
P2 C13 P1 C7 -111.8(2) . . . . ?
P2 C13 P1 Ru1 11.59(19) . . . . ?
C21 C20 P2 C14 -82.6(4) . . . . ?
C25 C20 P2 C14 93.3(4) . . . . ?
C21 C20 P2 C13 168.7(4) . . . . ?
C25 C20 P2 C13 -15.4(4) . . . . ?
C21 C20 P2 Ru1 58.1(4) . . . . ?
C25 C20 P2 Ru1 -126.0(4) . . . . ?
C15 C14 P2 C20 19.1(4) . . . . ?
C19 C14 P2 C20 -161.3(4) . . . . ?
C15 C14 P2 C13 129.3(4) . . . . ?
C19 C14 P2 C13 -51.0(4) . . . . ?
C15 C14 P2 Ru1 -125.9(3) . . . . ?
C19 C14 P2 Ru1 53.7(4) . . . . ?
P1 C13 P2 C20 -143.4(2) . . . . ?
P1 C13 P2 C14 109.3(2) . . . . ?
P1 C13 P2 Ru1 -12.0(2) . . . . ?
C33 C32 P3 C26 97.0(4) . . . . ?
C37 C32 P3 C26 -80.1(4) . . . . ?
C33 C32 P3 C38 -14.3(4) . . . . ?
C37 C32 P3 C38 168.5(4) . . . . ?
C33 C32 P3 Ru1 -125.2(4) . . . . ?
C37 C32 P3 Ru1 57.6(4) . . . . ?
C27 C26 P3 C32 -155.5(4) . . . . ?
C31 C26 P3 C32 25.5(5) . . . . ?
C27 C26 P3 C38 -44.0(5) . . . . ?
C31 C26 P3 C38 137.0(4) . . . . ?
C27 C26 P3 Ru1 61.8(5) . . . . ?
C31 C26 P3 Ru1 -117.2(4) . . . . ?
P4 C38 P3 C32 -144.6(2) . . . . ?
P4 C38 P3 C26 105.6(2) . . . . ?
P4 C38 P3 Ru1 -14.04(19) . . . . ?
C46 C45 P4 C39 108.0(4) . . . . ?
C50 C45 P4 C39 -69.5(4) . . . . ?
C46 C45 P4 C38 -142.2(4) . . . . ?
C50 C45 P4 C38 40.2(4) . . . . ?
C46 C45 P4 Ru1 -36.8(4) . . . . ?
C50 C45 P4 Ru1 145.6(3) . . . . ?
C40 C39 P4 C45 71.7(4) . . . . ?
C44 C39 P4 C45 -107.3(4) . . . . ?
C40 C39 P4 C38 -40.8(4) . . . . ?
C44 C39 P4 C38 140.3(4) . . . . ?
C40 C39 P4 Ru1 -143.5(3) . . . . ?
C44 C39 P4 Ru1 37.5(4) . . . . ?
P3 C38 P4 C45 139.3(2) . . . . ?
P3 C38 P4 C39 -112.0(2) . . . . ?
P3 C38 P4 Ru1 13.30(18) . . . . ?
F3 C72 S1 O3 62.4(5) . . . . ?
F1 C72 S1 O3 -175.4(3) . . . . ?
F2 C72 S1 O3 -58.0(4) . . . . ?
F3 C72 S1 O2 -175.2(4) . . . . ?
F1 C72 S1 O2 -53.0(4) . . . . ?
F2 C72 S1 O2 64.4(4) . . . . ?
F3 C72 S1 O1 -56.2(5) . . . . ?
F1 C72 S1 O1 66.0(4) . . . . ?
F2 C72 S1 O1 -176.6(4) . . . . ?
F4 C75 S2 O4 -54.1(9) . . . . ?
F6 C75 S2 O4 176.0(7) . . . . ?
F5 C75 S2 O4 64.0(6) . . . . ?
F4 C75 S2 O5 -179.9(8) . . . . ?
F6 C75 S2 O5 50.2(8) . . . . ?
F5 C75 S2 O5 -61.8(6) . . . . ?
F4 C75 S2 O6 58.8(9) . . . . ?
F6 C75 S2 O6 -71.0(8) . . . . ?
F5 C75 S2 O6 176.9(5) . . . . ?
O3 S1 O1 Ru1 55.7(3) . . . . ?
O2 S1 O1 Ru1 -81.0(3) . . . . ?
C72 S1 O1 Ru1 168.0(3) . . . . ?
S1 O1 Ru1 O7 -32.3(3) . . . . ?
S1 O1 Ru1 P3 54.6(6) . . . . ?
S1 O1 Ru1 P2 160.4(2) . . . . ?
S1 O1 Ru1 P1 -127.5(2) . . . . ?
S1 O1 Ru1 P4 58.6(3) . . . . ?
C32 P3 Ru1 O7 -143.1(2) . . . . ?
C26 P3 Ru1 O7 -9.9(2) . . . . ?
C38 P3 Ru1 O7 101.48(17) . . . . ?
C32 P3 Ru1 O1 130.9(5) . . . . ?
C26 P3 Ru1 O1 -95.9(5) . . . . ?
C38 P3 Ru1 O1 15.5(5) . . . . ?
C32 P3 Ru1 P2 25.3(2) . . . . ?
C26 P3 Ru1 P2 158.49(19) . . . . ?
C38 P3 Ru1 P2 -90.13(15) . . . . ?
C32 P3 Ru1 P1 -47.0(2) . . . . ?
C26 P3 Ru1 P1 86.26(19) . . . . ?
C38 P3 Ru1 P1 -162.35(15) . . . . ?
C32 P3 Ru1 P4 126.7(2) . . . . ?
C26 P3 Ru1 P4 -100.09(19) . . . . ?
C38 P3 Ru1 P4 11.30(15) . . . . ?
C20 P2 Ru1 O7 145.8(4) . . . . ?
C14 P2 Ru1 O7 -79.0(4) . . . . ?
C13 P2 Ru1 O7 30.5(4) . . . . ?
C20 P2 Ru1 O1 -144.55(19) . . . . ?
C14 P2 Ru1 O1 -9.33(19) . . . . ?
C13 P2 Ru1 O1 100.14(18) . . . . ?
C20 P2 Ru1 P3 24.47(18) . . . . ?
C14 P2 Ru1 P3 159.69(18) . . . . ?
C13 P2 Ru1 P3 -90.84(16) . . . . ?
C20 P2 Ru1 P1 124.99(18) . . . . ?
C14 P2 Ru1 P1 -99.79(18) . . . . ?
C13 P2 Ru1 P1 9.68(16) . . . . ?
C20 P2 Ru1 P4 -47.61(18) . . . . ?
C14 P2 Ru1 P4 87.61(18) . . . . ?
C13 P2 Ru1 P4 -162.92(16) . . . . ?
C1 P1 Ru1 O7 59.7(2) . . . . ?
C7 P1 Ru1 O7 -72.2(2) . . . . ?
C13 P1 Ru1 O7 175.08(18) . . . . ?
C1 P1 Ru1 O1 144.6(2) . . . . ?
C7 P1 Ru1 O1 12.7(2) . . . . ?
C13 P1 Ru1 O1 -100.04(18) . . . . ?
C1 P1 Ru1 P3 -35.83(19) . . . . ?
C7 P1 Ru1 P3 -167.70(18) . . . . ?
C13 P1 Ru1 P3 79.54(16) . . . . ?
C1 P1 Ru1 P2 -125.09(19) . . . . ?
C7 P1 Ru1 P2 103.04(18) . . . . ?
C13 P1 Ru1 P2 -9.73(16) . . . . ?
C1 P1 Ru1 P4 -75.3(3) . . . . ?
C7 P1 Ru1 P4 152.8(3) . . . . ?
C13 P1 Ru1 P4 40.0(3) . . . . ?
C45 P4 Ru1 O7 141.33(19) . . . . ?
C39 P4 Ru1 O7 3.55(19) . . . . ?
C38 P4 Ru1 O7 -105.35(17) . . . . ?
C45 P4 Ru1 O1 56.35(19) . . . . ?
C39 P4 Ru1 O1 -81.44(19) . . . . ?
C38 P4 Ru1 O1 169.67(17) . . . . ?
C45 P4 Ru1 P3 -124.50(17) . . . . ?
C39 P4 Ru1 P3 97.72(18) . . . . ?
C38 P4 Ru1 P3 -11.17(15) . . . . ?
C45 P4 Ru1 P2 -35.54(17) . . . . ?
C39 P4 Ru1 P2 -173.33(17) . . . . ?
C38 P4 Ru1 P2 77.78(15) . . . . ?
C45 P4 Ru1 P1 -83.4(3) . . . . ?
C39 P4 Ru1 P1 138.8(3) . . . . ?
C38 P4 Ru1 P1 29.9(3) . . . . ?
