# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s19uh4
_database_code_depnum_ccdc_archive 'CCDC 2296242'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H86 O9 P4 Ru2'
_chemical_formula_sum            'C72 H86 O9 P4 Ru2'
_chemical_formula_weight         1421.42

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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.34263(10)
_cell_length_b                   22.71892(16)
_cell_length_c                   22.67074(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.2700(6)
_cell_angle_gamma                90
_cell_volume                     6800.72(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24874
_cell_measurement_theta_min      3.8760
_cell_measurement_theta_max      72.9850

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    4.928
_shelx_estimated_absorpt_T_min   0.412
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_T_min  0.59470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_oxdiff_exptl_absorpt_empirical_full_max 1.734
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            38898
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         73.134
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6807
_reflns_number_gt                6587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+7.4297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6807
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.50783(2) 0.37574(2) 0.66752(2) 0.01092(4) Uani 1 1 d . . . . .
P1 P 0.51151(3) 0.33234(2) 0.57875(2) 0.01481(8) Uani 1 1 d . . . . .
P2 P 0.41620(3) 0.44479(2) 0.61364(2) 0.01344(7) Uani 1 1 d . . . . .
O1 O 0.64018(8) 0.42171(5) 0.65488(5) 0.0164(2) Uani 1 1 d . . . . .
O2 O 0.66566(9) 0.46836(6) 0.74267(5) 0.0260(3) Uani 1 1 d . . . . .
O3 O 0.38852(8) 0.32095(5) 0.68181(5) 0.0169(2) Uani 1 1 d . . . . .
O4 O 0.39012(8) 0.31203(5) 0.78151(5) 0.0187(2) Uani 1 1 d . . . . .
O5 O 0.500000 0.42098(6) 0.750000 0.0128(3) Uani 1 2 d S T P . .
H5 H 0.4477(17) 0.4409(11) 0.7500(11) 0.041(7) Uiso 1 1 d . . . . .
C1 C 0.42756(12) 0.37214(7) 0.52086(7) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.446633 0.363984 0.481036 0.023 Uiso 1 1 calc R U . . .
H1B H 0.356329 0.359915 0.520825 0.023 Uiso 1 1 calc R U . . .
C2 C 0.44034(12) 0.43769(7) 0.53584(7) 0.0191(3) Uani 1 1 d . . . . .
H2A H 0.391338 0.461535 0.508854 0.023 Uiso 1 1 calc R U . . .
H2B H 0.509761 0.450971 0.531966 0.023 Uiso 1 1 calc R U . . .
C3 C 0.63417(12) 0.33122(7) 0.55114(7) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.71455(14) 0.30612(9) 0.58830(8) 0.0335(4) Uani 1 1 d . . . . .
H4 H 0.704277 0.291179 0.626114 0.040 Uiso 1 1 calc R U . . .
C5 C 0.80993(15) 0.30263(11) 0.57072(10) 0.0411(5) Uani 1 1 d . . . . .
H5A H 0.864213 0.284999 0.596401 0.049 Uiso 1 1 calc R U . . .
C6 C 0.82626(15) 0.32467(9) 0.51607(10) 0.0365(4) Uani 1 1 d . . . . .
H6 H 0.891456 0.322125 0.504041 0.044 Uiso 1 1 calc R U . . .
C7 C 0.74744(16) 0.35027(10) 0.47929(9) 0.0382(4) Uani 1 1 d . . . . .
H7 H 0.758523 0.365819 0.441867 0.046 Uiso 1 1 calc R U . . .
C8 C 0.65126(14) 0.35365(8) 0.49640(8) 0.0300(4) Uani 1 1 d . . . . .
H8 H 0.597249 0.371336 0.470554 0.036 Uiso 1 1 calc R U . . .
C9 C 0.47085(12) 0.25563(7) 0.56888(7) 0.0209(3) Uani 1 1 d . . . . .
C10 C 0.50281(16) 0.21651(8) 0.61490(8) 0.0315(4) Uani 1 1 d . . . . .
H10 H 0.542419 0.230361 0.650361 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4772(2) 0.15734(9) 0.60939(10) 0.0429(5) Uani 1 1 d . . . . .
H11 H 0.500746 0.130744 0.640674 0.051 Uiso 1 1 calc R U . . .
C12 C 0.41780(19) 0.13703(9) 0.55863(10) 0.0432(5) Uani 1 1 d . . . . .
H12 H 0.400161 0.096553 0.554986 0.052 Uiso 1 1 calc R U . . .
C13 C 0.38416(16) 0.17564(9) 0.51327(9) 0.0372(4) Uani 1 1 d . . . . .
H13 H 0.342626 0.161701 0.478522 0.045 Uiso 1 1 calc R U . . .
C14 C 0.41044(14) 0.23488(8) 0.51790(8) 0.0279(4) Uani 1 1 d . . . . .
H14 H 0.387197 0.261181 0.486293 0.033 Uiso 1 1 calc R U . . .
C15 C 0.27730(11) 0.44763(7) 0.60202(7) 0.0194(3) Uani 1 1 d . . . . .
C16 C 0.22043(12) 0.41124(8) 0.63352(7) 0.0238(3) Uani 1 1 d . . . . .
H16 H 0.253589 0.384671 0.662295 0.029 Uiso 1 1 calc R U . . .
C17 C 0.11511(13) 0.41341(10) 0.62323(9) 0.0338(4) Uani 1 1 d . . . . .
H17 H 0.076818 0.387904 0.644587 0.041 Uiso 1 1 calc R U . . .
C18 C 0.06622(14) 0.45219(11) 0.58241(9) 0.0400(5) Uani 1 1 d . . . . .
H18 H -0.005685 0.453082 0.575082 0.048 Uiso 1 1 calc R U . . .
C19 C 0.12204(15) 0.49003(11) 0.55194(9) 0.0413(5) Uani 1 1 d . . . . .
H19 H 0.088323 0.517777 0.524653 0.050 Uiso 1 1 calc R U . . .
C20 C 0.22712(13) 0.48752(9) 0.56115(8) 0.0297(4) Uani 1 1 d . . . . .
H20 H 0.265009 0.513048 0.539570 0.036 Uiso 1 1 calc R U . . .
C21 C 0.44635(12) 0.52179(7) 0.63289(6) 0.0176(3) Uani 1 1 d . . . . .
C22 C 0.38295(14) 0.55641(7) 0.66220(8) 0.0260(3) Uani 1 1 d . . . . .
H22 H 0.321651 0.540421 0.671993 0.031 Uiso 1 1 calc R U . . .
C23 C 0.40902(18) 0.61428(8) 0.67718(9) 0.0372(4) Uani 1 1 d . . . . .
H23 H 0.364832 0.637824 0.696622 0.045 Uiso 1 1 calc R U . . .
C24 C 0.49861(17) 0.63786(9) 0.66406(8) 0.0355(4) Uani 1 1 d . . . . .
H24 H 0.515700 0.677549 0.674162 0.043 Uiso 1 1 calc R U . . .
C25 C 0.56343(14) 0.60350(8) 0.63614(8) 0.0278(4) Uani 1 1 d . . . . .
H25 H 0.625786 0.619277 0.627746 0.033 Uiso 1 1 calc R U . . .
C26 C 0.53698(12) 0.54579(7) 0.62040(7) 0.0216(3) Uani 1 1 d . . . . .
H26 H 0.581322 0.522449 0.600872 0.026 Uiso 1 1 calc R U . . .
C27 C 0.69116(11) 0.45419(6) 0.69372(7) 0.0166(3) Uani 1 1 d . . . . .
C28 C 0.79431(12) 0.47576(7) 0.67903(8) 0.0238(3) Uani 1 1 d . . . . .
C29 C 0.82629(17) 0.53095(11) 0.71499(13) 0.0549(7) Uani 1 1 d . . . . .
H29A H 0.891428 0.544861 0.705174 0.082 Uiso 1 1 calc R U . . .
H29B H 0.833035 0.521850 0.757630 0.082 Uiso 1 1 calc R U . . .
H29C H 0.774978 0.561658 0.705301 0.082 Uiso 1 1 calc R U . . .
C30 C 0.79024(14) 0.48718(10) 0.61234(9) 0.0385(5) Uani 1 1 d . . . . .
H30A H 0.766344 0.451696 0.590051 0.058 Uiso 1 1 calc R U . . .
H30B H 0.858069 0.497352 0.603793 0.058 Uiso 1 1 calc R U . . .
H30C H 0.743696 0.519809 0.600373 0.058 Uiso 1 1 calc R U . . .
C31 C 0.87019(13) 0.42643(9) 0.69765(9) 0.0344(4) Uani 1 1 d . . . . .
H31A H 0.851739 0.391560 0.673025 0.052 Uiso 1 1 calc R U . . .
H31B H 0.869211 0.416675 0.739665 0.052 Uiso 1 1 calc R U . . .
H31C H 0.938286 0.439439 0.692182 0.052 Uiso 1 1 calc R U . . .
C32 C 0.35890(11) 0.30030(6) 0.72777(7) 0.0161(3) Uani 1 1 d . . . . .
C33 C 0.27229(13) 0.25430(7) 0.71589(7) 0.0227(3) Uani 1 1 d . . . . .
C34 C 0.31050(17) 0.19593(8) 0.74394(10) 0.0391(5) Uani 1 1 d . . . . .
H34A H 0.258669 0.165565 0.733976 0.059 Uiso 1 1 calc R U . . .
H34B H 0.324801 0.200406 0.787328 0.059 Uiso 1 1 calc R U . . .
H34C H 0.372565 0.184356 0.728520 0.059 Uiso 1 1 calc R U . . .
C35 C 0.23848(15) 0.24571(9) 0.64879(8) 0.0333(4) Uani 1 1 d . . . . .
H35A H 0.215668 0.283446 0.630669 0.050 Uiso 1 1 calc R U . . .
H35B H 0.182716 0.217281 0.642651 0.050 Uiso 1 1 calc R U . . .
H35C H 0.295482 0.230924 0.630229 0.050 Uiso 1 1 calc R U . . .
C36 C 0.18163(14) 0.27581(9) 0.74449(9) 0.0346(4) Uani 1 1 d . . . . .
H36A H 0.154369 0.311832 0.724474 0.052 Uiso 1 1 calc R U . . .
H36B H 0.203472 0.283996 0.786829 0.052 Uiso 1 1 calc R U . . .
H36C H 0.129064 0.245360 0.740457 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru O3 2.0824(10) . ?
Ru O1 2.1065(10) . ?
Ru O5 2.1495(7) . ?
Ru O4 2.1980(10) 2_656 ?
Ru P2 2.2401(4) . ?
Ru P1 2.2479(4) . ?
P1 C9 1.8293(16) . ?
P1 C3 1.8346(16) . ?
P1 C1 1.8364(16) . ?
P2 C21 1.8335(15) . ?
P2 C15 1.8352(16) . ?
P2 C2 1.8450(15) . ?
O1 C27 1.2689(19) . ?
O2 C27 1.2488(19) . ?
O3 C32 1.2571(19) . ?
O4 C32 1.2582(19) . ?
O5 H5 0.83(2) . ?
O5 H5 0.83(2) 2_656 ?
C1 C2 1.532(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.388(2) . ?
C3 C8 1.390(2) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.390(2) . ?
C9 C14 1.393(2) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 C20 1.396(2) . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C26 1.392(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.542(2) . ?
C28 C29 1.523(3) . ?
C28 C30 1.527(3) . ?
C28 C31 1.528(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.553(2) . ?
C33 C34 1.526(3) . ?
C33 C36 1.532(2) . ?
C33 C35 1.536(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
O3 Ru O1 172.79(4) . . ?
O3 Ru O5 90.95(4) . . ?
O1 Ru O5 91.59(3) . . ?
O3 Ru O4 87.38(4) . 2_656 ?
O1 Ru O4 85.98(4) . 2_656 ?
O5 Ru O4 87.79(4) . 2_656 ?
O3 Ru P2 97.70(3) . . ?
O1 Ru P2 88.91(3) . . ?
O5 Ru P2 92.78(3) . . ?
O4 Ru P2 174.88(3) 2_656 . ?
O3 Ru P1 89.59(3) . . ?
O1 Ru P1 88.23(3) . . ?
O5 Ru P1 177.01(3) . . ?
O4 Ru P1 95.17(3) 2_656 . ?
P2 Ru P1 84.233(13) . . ?
C9 P1 C3 102.03(7) . . ?
C9 P1 C1 104.00(7) . . ?
C3 P1 C1 104.20(7) . . ?
C9 P1 Ru 118.89(5) . . ?
C3 P1 Ru 116.55(5) . . ?
C1 P1 Ru 109.53(5) . . ?
C21 P2 C15 100.55(7) . . ?
C21 P2 C2 104.38(7) . . ?
C15 P2 C2 100.22(7) . . ?
C21 P2 Ru 117.03(5) . . ?
C15 P2 Ru 124.30(5) . . ?
C2 P2 Ru 107.67(5) . . ?
C27 O1 Ru 124.76(9) . . ?
C32 O3 Ru 133.67(10) . . ?
C32 O4 Ru 137.93(10) . 2_656 ?
Ru O5 Ru 122.86(7) 2_656 . ?
Ru O5 H5 96.6(17) 2_656 . ?
Ru O5 H5 113.9(17) . . ?
Ru O5 H5 113.9(17) 2_656 2_656 ?
Ru O5 H5 96.6(17) . 2_656 ?
H5 O5 H5 114(3) . 2_656 ?
C2 C1 P1 106.46(10) . . ?
C2 C1 H1A 110.4 . . ?
P1 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 P2 105.54(10) . . ?
C1 C2 H2A 110.6 . . ?
P2 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
P2 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C8 118.75(16) . . ?
C4 C3 P1 116.62(13) . . ?
C8 C3 P1 124.63(13) . . ?
C3 C4 C5 120.60(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.36(19) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C7 C6 C5 119.45(17) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.60(18) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.23(18) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C14 119.01(16) . . ?
C10 C9 P1 117.63(13) . . ?
C14 C9 P1 123.36(13) . . ?
C11 C10 C9 120.45(18) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.77(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.57(18) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.97(18) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 C20 118.87(15) . . ?
C16 C15 P2 121.39(12) . . ?
C20 C15 P2 119.74(13) . . ?
C15 C16 C17 120.41(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.41(19) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.80(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.22(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.25(18) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 118.75(15) . . ?
C22 C21 P2 121.68(12) . . ?
C26 C21 P2 119.51(12) . . ?
C23 C22 C21 120.23(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.55(18) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.80(17) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.79(17) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.85(16) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
O2 C27 O1 125.39(14) . . ?
O2 C27 C28 118.42(14) . . ?
O1 C27 C28 116.17(13) . . ?
C29 C28 C30 110.95(18) . . ?
C29 C28 C31 109.42(17) . . ?
C30 C28 C31 109.01(15) . . ?
C29 C28 C27 109.64(14) . . ?
C30 C28 C27 111.23(14) . . ?
C31 C28 C27 106.48(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 O4 128.59(13) . . ?
O3 C32 C33 114.98(13) . . ?
O4 C32 C33 116.43(13) . . ?
C34 C33 C36 109.72(16) . . ?
C34 C33 C35 109.59(15) . . ?
C36 C33 C35 108.81(15) . . ?
C34 C33 C32 108.47(14) . . ?
C36 C33 C32 108.97(13) . . ?
C35 C33 C32 111.27(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
C9 P1 C1 C2 166.95(10) . . . . ?
C3 P1 C1 C2 -86.50(11) . . . . ?
Ru P1 C1 C2 38.87(11) . . . . ?
P1 C1 C2 P2 -53.95(12) . . . . ?
C21 P2 C2 C1 173.67(10) . . . . ?
C15 P2 C2 C1 -82.54(11) . . . . ?
Ru P2 C2 C1 48.64(11) . . . . ?
C9 P1 C3 C4 -75.36(15) . . . . ?
C1 P1 C3 C4 176.63(14) . . . . ?
Ru P1 C3 C4 55.84(15) . . . . ?
C9 P1 C3 C8 104.77(16) . . . . ?
C1 P1 C3 C8 -3.24(16) . . . . ?
Ru P1 C3 C8 -124.02(14) . . . . ?
C8 C3 C4 C5 -1.0(3) . . . . ?
P1 C3 C4 C5 179.12(17) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C4 C3 C8 C7 0.6(3) . . . . ?
P1 C3 C8 C7 -179.53(15) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C3 P1 C9 C10 87.23(15) . . . . ?
C1 P1 C9 C10 -164.61(14) . . . . ?
Ru P1 C9 C10 -42.53(16) . . . . ?
C3 P1 C9 C14 -92.51(15) . . . . ?
C1 P1 C9 C14 15.65(16) . . . . ?
Ru P1 C9 C14 137.73(13) . . . . ?
C14 C9 C10 C11 1.8(3) . . . . ?
P1 C9 C10 C11 -177.95(17) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
P1 C9 C14 C13 178.85(14) . . . . ?
C21 P2 C15 C16 -123.90(14) . . . . ?
C2 P2 C15 C16 129.22(14) . . . . ?
Ru P2 C15 C16 9.47(16) . . . . ?
C21 P2 C15 C20 55.43(15) . . . . ?
C2 P2 C15 C20 -51.45(15) . . . . ?
Ru P2 C15 C20 -171.20(11) . . . . ?
C20 C15 C16 C17 1.8(3) . . . . ?
P2 C15 C16 C17 -178.87(14) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 2.1(3) . . . . ?
C18 C19 C20 C15 -1.2(3) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
P2 C15 C20 C19 179.94(15) . . . . ?
C15 P2 C21 C22 30.88(15) . . . . ?
C2 P2 C21 C22 134.42(13) . . . . ?
Ru P2 C21 C22 -106.73(13) . . . . ?
C15 P2 C21 C26 -152.02(12) . . . . ?
C2 P2 C21 C26 -48.49(14) . . . . ?
Ru P2 C21 C26 70.36(13) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
P2 C21 C22 C23 178.73(14) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C22 C21 C26 C25 -0.8(2) . . . . ?
P2 C21 C26 C25 -177.99(12) . . . . ?
Ru O1 C27 O2 -7.4(2) . . . . ?
Ru O1 C27 C28 170.59(10) . . . . ?
O2 C27 C28 C29 -24.0(2) . . . . ?
O1 C27 C28 C29 157.88(17) . . . . ?
O2 C27 C28 C30 -147.08(16) . . . . ?
O1 C27 C28 C30 34.8(2) . . . . ?
O2 C27 C28 C31 94.28(18) . . . . ?
O1 C27 C28 C31 -83.85(17) . . . . ?
Ru O3 C32 O4 7.4(2) . . . . ?
Ru O3 C32 C33 -172.63(10) . . . . ?
Ru O4 C32 O3 8.5(3) 2_656 . . . ?
Ru O4 C32 C33 -171.46(11) 2_656 . . . ?
O3 C32 C33 C34 118.47(16) . . . . ?
O4 C32 C33 C34 -61.55(19) . . . . ?
O3 C32 C33 C36 -122.12(16) . . . . ?
O4 C32 C33 C36 57.86(19) . . . . ?
O3 C32 C33 C35 -2.1(2) . . . . ?
O4 C32 C33 C35 177.83(15) . . . . ?

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
_geom_hbond_publ_flag
O5 H5 O2 0.83(2) 1.67(2) 2.4853(12) 168(3) 2_656 yes

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.052


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22uh25
_database_code_depnum_ccdc_archive 'CCDC 2296243'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H69 O6 P2 Ru'
_chemical_formula_sum            'C59 H69 O6 P2 Ru'
_chemical_formula_weight         1037.15

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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.32259(17)
_cell_length_b                   13.34539(17)
_cell_length_c                   17.15744(18)
_cell_angle_alpha                103.4974(10)
_cell_angle_beta                 94.3216(10)
_cell_angle_gamma                118.4367(13)
_cell_volume                     2545.56(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37096
_cell_measurement_theta_min      5.1900
_cell_measurement_theta_max      72.8270

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.214
_exptl_absorpt_coefficient_mu    3.491
_shelx_estimated_absorpt_T_min   0.376
_shelx_estimated_absorpt_T_max   0.522
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -4 -4 0.1436
1 2 -11 0.1848
-7 5 -5 0.1095
-9 5 2 0.1269
1 -3 11 0.1286
7 -5 5 0.1342
-3 5 7 0.1462
2 7 -2 0.1368
5 2 -9 0.1542
4 -3 -9 0.1710
6 0 3 0.1222
8 -5 2 0.1284
6 -8 -2 0.1245
2 -7 8 0.0965
0 -7 7 0.0727
-6 -3 3 0.0837
3 4 3 0.1016
-1 3 9 0.1314
-8 1 -1 0.0676
-5 8 -7 0.1375
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.3182 -4.2707 -3.5311 -0.1624 -0.6752 0.7195
0.5736 1.8248 -11.1308 0.1080 0.4539 0.8845
-7.4896 5.3852 -4.7315 0.2329 0.9716 -0.0412
-8.5103 4.6302 2.2727 0.1808 0.7524 -0.6334
0.9058 -2.6725 10.9557 -0.1419 -0.5948 -0.7912
7.2913 -5.3550 5.1839 -0.2330 -0.9725 -0.0042
-2.6606 5.1025 7.0765 -0.6510 0.1566 -0.7428
1.8445 6.5039 -2.1936 -0.9558 0.2289 0.1847
4.5362 2.0615 -9.1583 -0.3980 0.0947 0.9125
4.0643 -2.5709 -9.3989 0.2625 -0.0636 0.9628
6.3938 0.4933 2.9383 -0.8222 -0.5657 0.0632
8.4055 -4.6359 1.7926 -0.3170 -0.8971 0.3076
6.3878 -7.6793 -1.6196 0.4090 -0.7518 0.5172
2.4752 -7.4394 7.7720 0.4351 -0.8011 -0.4109
0.4696 -7.2999 6.9939 0.6495 -0.6162 -0.4455
-5.5738 -3.1654 3.1199 0.8669 0.1607 -0.4719
3.2947 4.0643 3.0171 -0.9748 -0.1812 -0.1301
-0.7564 3.2302 8.5353 -0.6539 -0.1221 -0.7467
-7.9843 1.4455 -0.5618 0.6452 0.6801 -0.3481
-4.7428 7.6834 -6.6070 -0.2783 0.9374 0.2095
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.819
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            49074
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.866
_diffrn_reflns_theta_max         73.021
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10098
_reflns_number_gt                9957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
two out of the three adamantyl groups are disordered in the ratio 
87:13 and 74:26. All minor part atoms have been refined with ADP retstraints.
additionally SIMU has been applied for the 87:13 disorder. 
The third adamantyl group is potentially disordered with a 
high residual electron density peak close to O4. However, the disorder
was in the ratio 93:7 and would have let to over refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+2.7333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10098
_refine_ls_number_parameters     796
_refine_ls_number_restraints     705
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.47150(2) 0.23832(2) 0.23296(2) 0.01972(5) Uani 1 1 d . . . . .
P1 P 0.37323(4) 0.04142(4) 0.17374(3) 0.02097(10) Uani 1 1 d . . . . .
P2 P 0.50185(4) 0.24902(4) 0.10902(3) 0.01976(10) Uani 1 1 d . . . . .
O3 O 0.56919(12) 0.43099(12) 0.29175(9) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.47736(16) 0.46188(17) 0.39042(12) 0.0511(5) Uani 1 1 d . . . . .
O5 O 0.48627(13) 0.22738(13) 0.36010(9) 0.0286(3) Uani 1 1 d . . . . .
O6 O 0.62364(12) 0.25150(13) 0.29153(9) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.45701(18) 0.09928(17) 0.04060(12) 0.0234(4) Uani 1 1 d . . . . .
H1A H 0.440367 0.096139 -0.017416 0.028 Uiso 1 1 calc R U . . .
H1B H 0.520760 0.081809 0.048513 0.028 Uiso 1 1 calc R U . . .
C2 C 0.34764(18) 0.00683(18) 0.06073(12) 0.0257(4) Uani 1 1 d . . . . .
H2A H 0.332829 -0.074816 0.034755 0.031 Uiso 1 1 calc R U . . .
H2B H 0.278773 0.010893 0.039833 0.031 Uiso 1 1 calc R U . . .
C3 C 0.43840(19) -0.04704(18) 0.19253(12) 0.0256(4) Uani 1 1 d . . . . .
C4 C 0.5568(2) -0.0029(2) 0.19299(13) 0.0304(5) Uani 1 1 d . . . . .
H4 H 0.603442 0.074684 0.188012 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6071(2) -0.0714(2) 0.20067(15) 0.0378(5) Uani 1 1 d . . . . .
H5 H 0.687600 -0.040900 0.200314 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5402(3) -0.1839(3) 0.20884(15) 0.0430(6) Uani 1 1 d . . . . .
H6 H 0.574312 -0.231411 0.212633 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4240(3) -0.2272(2) 0.21148(16) 0.0437(6) Uani 1 1 d . . . . .
H7 H 0.378887 -0.303351 0.218966 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3729(2) -0.1593(2) 0.20317(14) 0.0341(5) Uani 1 1 d . . . . .
H8 H 0.292736 -0.189636 0.204775 0.041 Uiso 1 1 calc R U . . .
C9 C 0.22764(18) -0.04145(18) 0.19260(13) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.1346(2) -0.1374(2) 0.13078(15) 0.0332(5) Uani 1 1 d . . . . .
H10 H 0.146330 -0.159446 0.076971 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0255(2) -0.2003(2) 0.14758(16) 0.0418(6) Uani 1 1 d . . . . .
H11 H -0.037442 -0.265054 0.105235 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0079(2) -0.1693(2) 0.22542(18) 0.0466(6) Uani 1 1 d . . . . .
H12 H -0.066879 -0.213292 0.236928 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0991(2) -0.0739(2) 0.28712(17) 0.0455(6) Uani 1 1 d . . . . .
H13 H 0.086559 -0.052302 0.340740 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2088(2) -0.0097(2) 0.27076(15) 0.0354(5) Uani 1 1 d . . . . .
H14 H 0.271022 0.055883 0.313106 0.042 Uiso 1 1 calc R U . . .
C15 C 0.65175(17) 0.33703(17) 0.09721(13) 0.0234(4) Uani 1 1 d . . . . .
C16 C 0.74150(19) 0.41595(19) 0.16607(14) 0.0293(4) Uani 1 1 d . . . . .
H16 H 0.725216 0.423903 0.219419 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8551(2) 0.4831(2) 0.15636(16) 0.0370(5) Uani 1 1 d . . . . .
H17 H 0.915890 0.538342 0.203225 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8803(2) 0.4702(2) 0.07953(17) 0.0379(5) Uani 1 1 d . . . . .
H18 H 0.958272 0.515829 0.073656 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7916(2) 0.3905(2) 0.01052(16) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.808948 0.381036 -0.042487 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6777(2) 0.32478(19) 0.01937(14) 0.0294(4) Uani 1 1 d . . . . .
H20 H 0.616882 0.271097 -0.027821 0.035 Uiso 1 1 calc R U . . .
C21 C 0.42499(17) 0.30393(17) 0.05462(12) 0.0224(4) Uani 1 1 d . . . . .
C22 C 0.4443(2) 0.41790(19) 0.09243(14) 0.0303(5) Uani 1 1 d . . . . .
H22 H 0.496512 0.464378 0.144448 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3875(2) 0.4637(2) 0.05449(16) 0.0369(5) Uani 1 1 d . . . . .
H23 H 0.401989 0.541893 0.080370 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3103(2) 0.3968(2) -0.02050(16) 0.0366(5) Uani 1 1 d . . . . .
H24 H 0.271902 0.428693 -0.046372 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2893(2) 0.2830(2) -0.05775(16) 0.0388(5) Uani 1 1 d . . . . .
H25 H 0.235488 0.236155 -0.109139 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3464(2) 0.2370(2) -0.02034(14) 0.0321(5) Uani 1 1 d . . . . .
H26 H 0.331462 0.158649 -0.046433 0.038 Uiso 1 1 calc R U . . .
O1 O 0.31430(16) 0.23307(17) 0.19471(12) 0.0249(4) Uani 0.871(2) 1 d D U P A 1
O2 O 0.28760(15) 0.28769(17) 0.32073(11) 0.0325(4) Uani 0.871(2) 1 d D U P A 1
C27 C 0.2550(2) 0.2519(2) 0.24392(15) 0.0255(5) Uani 0.871(2) 1 d D U P A 1
C28 C 0.1384(2) 0.2345(2) 0.20737(15) 0.0252(5) Uani 0.871(2) 1 d D U P A 1
C29 C 0.0487(2) 0.1837(3) 0.25922(17) 0.0348(6) Uani 0.871(2) 1 d D U P A 1
H29A H 0.080031 0.236291 0.316872 0.042 Uiso 0.871(2) 1 calc R U P A 1
H29B H 0.033645 0.103239 0.258363 0.042 Uiso 0.871(2) 1 calc R U P A 1
C30 C -0.0665(3) 0.1750(3) 0.2247(2) 0.0416(8) Uani 0.871(2) 1 d D U P A 1
H30 H -0.125421 0.140299 0.257913 0.050 Uiso 0.871(2) 1 calc R U P A 1
C31 C -0.0426(3) 0.2998(3) 0.2288(2) 0.0476(8) Uani 0.871(2) 1 d D U P A 1
H31A H -0.116241 0.295356 0.207396 0.057 Uiso 0.871(2) 1 calc R U P A 1
H31B H -0.012588 0.351784 0.286639 0.057 Uiso 0.871(2) 1 calc R U P A 1
C32 C 0.0460(3) 0.3528(3) 0.1786(2) 0.0437(8) Uani 0.871(2) 1 d D U P A 1
H32 H 0.060870 0.434505 0.181355 0.052 Uiso 0.871(2) 1 calc R U P A 1
C33 C 0.1609(2) 0.3610(2) 0.21121(18) 0.0362(6) Uani 0.871(2) 1 d D U P A 1
H33A H 0.193908 0.414302 0.268658 0.043 Uiso 0.871(2) 1 calc R U P A 1
H33B H 0.218192 0.395594 0.177732 0.043 Uiso 0.871(2) 1 calc R U P A 1
C34 C 0.0900(2) 0.1553(2) 0.11764(16) 0.0332(6) Uani 0.871(2) 1 d D U P A 1
H34A H 0.147571 0.189800 0.084332 0.040 Uiso 0.871(2) 1 calc R U P A 1
H34B H 0.076123 0.074316 0.113676 0.040 Uiso 0.871(2) 1 calc R U P A 1
C35 C -0.1139(3) 0.0953(3) 0.1348(2) 0.0431(8) Uani 0.871(2) 1 d D U P A 1
H35A H -0.131231 0.013427 0.131640 0.052 Uiso 0.871(2) 1 calc R U P A 1
H35B H -0.187424 0.090284 0.112527 0.052 Uiso 0.871(2) 1 calc R U P A 1
C36 C -0.0025(3) 0.2713(3) 0.0886(2) 0.0475(8) Uani 0.871(2) 1 d D U P A 1
H36A H -0.076385 0.265801 0.066375 0.057 Uiso 0.871(2) 1 calc R U P A 1
H36B H 0.054363 0.305889 0.054856 0.057 Uiso 0.871(2) 1 calc R U P A 1
C37 C -0.0248(2) 0.1465(3) 0.08441(17) 0.0392(7) Uani 0.871(2) 1 d D U P A 1
H37 H -0.056433 0.093868 0.026037 0.047 Uiso 0.871(2) 1 calc R U P A 1
O1A O 0.3239(13) 0.2469(14) 0.2282(8) 0.0249(4) Uani 0.129(2) 1 d D U P A 2
O2A O 0.2209(8) 0.1186(8) 0.1053(6) 0.019(2) Uani 0.129(2) 1 d D U P A 2
C27A C 0.2321(11) 0.1900(10) 0.1710(7) 0.016(2) Uani 0.129(2) 1 d D U P A 2
C28A C 0.1280(13) 0.2087(15) 0.1803(10) 0.0252(5) Uani 0.129(2) 1 d D U P A 2
C29A C 0.0106(14) 0.0921(16) 0.1454(14) 0.062(4) Uani 0.129(2) 1 d D U P A 2
H29C H 0.007831 0.033003 0.172239 0.075 Uiso 0.129(2) 1 calc R U P A 2
H29D H 0.002533 0.058715 0.085790 0.075 Uiso 0.129(2) 1 calc R U P A 2
C30A C -0.0932(18) 0.114(2) 0.1595(14) 0.054(5) Uani 0.129(2) 1 d D U P A 2
H30A H -0.169909 0.037476 0.135795 0.064 Uiso 0.129(2) 1 calc R U P A 2
C31A C -0.078(2) 0.163(2) 0.2520(14) 0.055(5) Uani 0.129(2) 1 d D U P A 2
H31C H -0.145648 0.171670 0.263342 0.066 Uiso 0.129(2) 1 calc R U P A 2
H31D H -0.075754 0.105642 0.278866 0.066 Uiso 0.129(2) 1 calc R U P A 2
C32A C 0.0329(14) 0.2822(16) 0.2870(10) 0.040(3) Uani 0.129(2) 1 d D U P A 2
H32A H 0.040476 0.316878 0.346977 0.048 Uiso 0.129(2) 1 calc R U P A 2
C33A C 0.1367(14) 0.2654(18) 0.2721(10) 0.041(3) Uani 0.129(2) 1 d D U P A 2
H33C H 0.141230 0.213647 0.303593 0.049 Uiso 0.129(2) 1 calc R U P A 2
H33D H 0.209852 0.344232 0.293144 0.049 Uiso 0.129(2) 1 calc R U P A 2
C34A C 0.1364(17) 0.3043(19) 0.1413(14) 0.055(4) Uani 0.129(2) 1 d D U P A 2
H34C H 0.209858 0.380991 0.169006 0.066 Uiso 0.129(2) 1 calc R U P A 2
H34D H 0.137757 0.279098 0.082542 0.066 Uiso 0.129(2) 1 calc R U P A 2
C35A C -0.0813(19) 0.205(2) 0.1143(14) 0.075(5) Uani 0.129(2) 1 d D U P A 2
H35C H -0.085846 0.171596 0.055432 0.090 Uiso 0.129(2) 1 calc R U P A 2
H35D H -0.147110 0.220215 0.118389 0.090 Uiso 0.129(2) 1 calc R U P A 2
C36A C 0.031(2) 0.3653(19) 0.2394(13) 0.059(4) Uani 0.129(2) 1 d D U P A 2
H36C H -0.040451 0.370835 0.243166 0.070 Uiso 0.129(2) 1 calc R U P A 2
H36D H 0.099522 0.446552 0.264916 0.070 Uiso 0.129(2) 1 calc R U P A 2
C37A C 0.0315(19) 0.321(2) 0.1496(14) 0.052(4) Uani 0.129(2) 1 d D U P A 2
H37A H 0.034536 0.379981 0.121343 0.063 Uiso 0.129(2) 1 calc R U P A 2
C38 C 0.5613(2) 0.49525(19) 0.35180(14) 0.0316(5) Uani 1 1 d . . . . .
C39 C 0.6568(2) 0.62514(19) 0.39060(14) 0.0314(5) Uani 1 1 d . . . . .
C40 C 0.6113(2) 0.7006(2) 0.36425(16) 0.0408(6) Uani 1 1 d . . . . .
H40A H 0.538423 0.684613 0.383478 0.049 Uiso 1 1 calc R U . . .
H40B H 0.593188 0.678676 0.303586 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7043(3) 0.8344(2) 0.40105(17) 0.0486(7) Uani 1 1 d . . . . .
H41 H 0.675264 0.884133 0.383558 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7295(3) 0.8661(2) 0.49416(18) 0.0524(7) Uani 1 1 d . . . . .
H42A H 0.656607 0.848845 0.513648 0.063 Uiso 1 1 calc R U . . .
H42B H 0.786846 0.952663 0.518705 0.063 Uiso 1 1 calc R U . . .
C43 C 0.7780(3) 0.7941(2) 0.52159(16) 0.0486(7) Uani 1 1 d . . . . .
H43 H 0.795672 0.817049 0.582921 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6827(3) 0.6601(2) 0.48559(16) 0.0435(6) Uani 1 1 d . . . . .
H44A H 0.610526 0.645848 0.505314 0.052 Uiso 1 1 calc R U . . .
H44B H 0.709983 0.610445 0.503917 0.052 Uiso 1 1 calc R U . . .
C45 C 0.7687(2) 0.6490(2) 0.36155(17) 0.0425(6) Uani 1 1 d . . . . .
H45A H 0.753021 0.626830 0.300861 0.051 Uiso 1 1 calc R U . . .
H45B H 0.797317 0.599455 0.378538 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8161(3) 0.8559(2) 0.37048(19) 0.0546(8) Uani 1 1 d . . . . .
H46A H 0.798823 0.832312 0.309733 0.066 Uiso 1 1 calc R U . . .
H46B H 0.875883 0.942203 0.391718 0.066 Uiso 1 1 calc R U . . .
C47 C 0.8875(3) 0.8155(3) 0.4912(2) 0.0556(8) Uani 1 1 d . . . . .
H47A H 0.949172 0.900694 0.515621 0.067 Uiso 1 1 calc R U . . .
H47B H 0.916075 0.766136 0.508532 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8635(3) 0.7838(2) 0.39910(19) 0.0508(7) Uani 1 1 d . . . . .
H48 H 0.936897 0.799594 0.379569 0.061 Uiso 1 1 calc R U . . .
C49 C 0.58769(18) 0.24407(18) 0.35797(13) 0.0262(4) Uani 1 1 d . . . . .
C50 C 0.66511(19) 0.25387(19) 0.43212(13) 0.0286(4) Uani 1 1 d . . . . .
C51 C 0.6191(3) 0.1279(3) 0.4369(2) 0.0364(8) Uani 0.745(4) 1 d . . P B 1
H51A H 0.622796 0.077191 0.386182 0.044 Uiso 0.745(4) 1 calc R U P B 1
H51B H 0.536518 0.092519 0.441882 0.044 Uiso 0.745(4) 1 calc R U P B 1
C52 C 0.6936(4) 0.1323(4) 0.5117(3) 0.0453(9) Uani 0.745(4) 1 d . . P B 1
H52 H 0.662080 0.049799 0.516352 0.054 Uiso 0.745(4) 1 calc R U P B 1
C53 C 0.8150(7) 0.1801(6) 0.5007(5) 0.0563(16) Uani 0.745(4) 1 d . . P B 1
H53A H 0.815875 0.127603 0.449665 0.068 Uiso 0.745(4) 1 calc R U P B 1
H53B H 0.862796 0.178942 0.547238 0.068 Uiso 0.745(4) 1 calc R U P B 1
C54 C 0.8689(4) 0.3059(5) 0.4960(3) 0.0544(11) Uani 0.745(4) 1 d . . P B 1
H54 H 0.951679 0.336922 0.489942 0.065 Uiso 0.745(4) 1 calc R U P B 1
C55 C 0.7935(3) 0.3048(4) 0.4213(3) 0.0501(10) Uani 0.745(4) 1 d . . P B 1
H55A H 0.825482 0.387140 0.417885 0.060 Uiso 0.745(4) 1 calc R U P B 1
H55B H 0.795824 0.254483 0.369726 0.060 Uiso 0.745(4) 1 calc R U P B 1
C56 C 0.6595(5) 0.3329(4) 0.5092(2) 0.0543(12) Uani 0.745(4) 1 d . . P B 1
H56A H 0.577721 0.299704 0.515899 0.065 Uiso 0.745(4) 1 calc R U P B 1
H56B H 0.688467 0.414529 0.505162 0.065 Uiso 0.745(4) 1 calc R U P B 1
C57 C 0.6858(12) 0.2139(10) 0.5892(6) 0.064(3) Uani 0.745(4) 1 d . . P B 1
H57A H 0.603006 0.182321 0.592919 0.077 Uiso 0.745(4) 1 calc R U P B 1
H57B H 0.728530 0.214068 0.639048 0.077 Uiso 0.745(4) 1 calc R U P B 1
C58 C 0.8626(6) 0.3891(5) 0.5728(4) 0.081(2) Uani 0.745(4) 1 d . . P B 1
H58A H 0.913578 0.397887 0.621982 0.097 Uiso 0.745(4) 1 calc R U P B 1
H58B H 0.891149 0.469414 0.566250 0.097 Uiso 0.745(4) 1 calc R U P B 1
C59 C 0.7373(9) 0.3377(8) 0.5844(4) 0.071(2) Uani 0.745(4) 1 d . . P B 1
H59 H 0.735429 0.390330 0.635689 0.085 Uiso 0.745(4) 1 calc R U P B 1
C51A C 0.7322(9) 0.1890(11) 0.4120(6) 0.043(3) Uani 0.255(4) 1 d . U P B 2
H51C H 0.775469 0.215064 0.369298 0.051 Uiso 0.255(4) 1 calc R U P B 2
H51D H 0.676526 0.101735 0.389796 0.051 Uiso 0.255(4) 1 calc R U P B 2
C52A C 0.8273(18) 0.218(2) 0.4966(14) 0.055(5) Uani 0.255(4) 1 d . U P B 2
H52A H 0.883062 0.189078 0.485657 0.066 Uiso 0.255(4) 1 calc R U P B 2
C53A C 0.8842(15) 0.3504(18) 0.5343(13) 0.0563(16) Uani 0.255(4) 1 d . U P B 2
H53C H 0.948252 0.374691 0.580690 0.068 Uiso 0.255(4) 1 calc R U P B 2
H53D H 0.921281 0.387918 0.492986 0.068 Uiso 0.255(4) 1 calc R U P B 2
C54A C 0.8158(17) 0.4043(14) 0.5651(11) 0.063(4) Uani 0.255(4) 1 d . U P B 2
H54A H 0.866815 0.491349 0.596300 0.075 Uiso 0.255(4) 1 calc R U P B 2
C55A C 0.7401(12) 0.3834(9) 0.4795(7) 0.059(4) Uani 0.255(4) 1 d . U P B 2
H55C H 0.689879 0.418579 0.490344 0.071 Uiso 0.255(4) 1 calc R U P B 2
H55D H 0.793525 0.425316 0.446125 0.071 Uiso 0.255(4) 1 calc R U P B 2
C56A C 0.5871(9) 0.1905(10) 0.4938(6) 0.039(2) Uani 0.255(4) 1 d . U P B 2
H56C H 0.528117 0.105873 0.463752 0.046 Uiso 0.255(4) 1 calc R U P B 2
H56D H 0.545437 0.232181 0.515017 0.046 Uiso 0.255(4) 1 calc R U P B 2
C57A C 0.674(3) 0.197(2) 0.5706(16) 0.046(5) Uani 0.255(4) 1 d . U P B 2
H57C H 0.626054 0.152958 0.606460 0.055 Uiso 0.255(4) 1 calc R U P B 2
C58A C 0.7427(14) 0.1580(12) 0.5499(9) 0.053(3) Uani 0.255(4) 1 d . U P B 2
H58C H 0.693971 0.071396 0.519844 0.064 Uiso 0.255(4) 1 calc R U P B 2
H58D H 0.790143 0.166202 0.600828 0.064 Uiso 0.255(4) 1 calc R U P B 2
C59A C 0.735(2) 0.337(2) 0.6142(12) 0.063(5) Uani 0.255(4) 1 d . U P B 2
H59A H 0.675068 0.359591 0.619919 0.075 Uiso 0.255(4) 1 calc R U P B 2
H59B H 0.780213 0.357289 0.669839 0.075 Uiso 0.255(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru O1A 2.021(15) . ?
Ru O6 2.1024(14) . ?
Ru O1 2.1104(19) . ?
Ru O3 2.1743(13) . ?
Ru P2 2.2185(5) . ?
Ru P1 2.2199(5) . ?
Ru O5 2.2203(15) . ?
Ru C49 2.512(2) . ?
P1 C9 1.819(2) . ?
P1 C3 1.834(2) . ?
P1 C2 1.850(2) . ?
P2 C21 1.829(2) . ?
P2 C15 1.830(2) . ?
P2 C1 1.8414(19) . ?
O3 C38 1.224(3) . ?
O4 C38 1.289(3) . ?
O5 C49 1.265(3) . ?
O6 C49 1.276(3) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.395(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.388(3) . ?
C9 C10 1.399(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C20 1.397(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.385(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O1 C27 1.261(3) . ?
O2 C27 1.255(3) . ?
C27 C28 1.517(3) . ?
C28 C34 1.531(3) . ?
C28 C29 1.533(4) . ?
C28 C33 1.553(4) . ?
C29 C30 1.544(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(5) . ?
C30 C35 1.535(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.509(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.532(4) . ?
C32 C36 1.544(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C37 1.531(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.510(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.529(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
O1A C27A 1.274(13) . ?
O2A C27A 1.240(12) . ?
C27A C28A 1.535(14) . ?
C28A C29A 1.527(16) . ?
C28A C34A 1.536(17) . ?
C28A C33A 1.550(16) . ?
C29A C30A 1.568(18) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A C31A 1.525(18) . ?
C30A C35A 1.549(18) . ?
C30A H30A 1.0000 . ?
C31A C32A 1.504(18) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.533(15) . ?
C32A C36A 1.533(17) . ?
C32A H32A 1.0000 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C37A 1.531(17) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C37A 1.492(18) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.519(18) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37A 1.0000 . ?
C38 C39 1.517(3) . ?
C39 C45 1.518(3) . ?
C39 C40 1.530(3) . ?
C39 C44 1.549(3) . ?
C40 C41 1.540(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.521(4) . ?
C41 C46 1.535(5) . ?
C41 H41 1.0000 . ?
C42 C43 1.523(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.506(5) . ?
C43 C44 1.547(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C48 1.555(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C48 1.523(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.503(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 1.0000 . ?
C49 C50 1.515(3) . ?
C50 C55A 1.491(11) . ?
C50 C51 1.516(4) . ?
C50 C56 1.519(4) . ?
C50 C51A 1.520(10) . ?
C50 C55 1.557(4) . ?
C50 C56A 1.633(9) . ?
C51 C52 1.534(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.477(9) . ?
C52 C57 1.553(12) . ?
C52 H52 1.0000 . ?
C53 C54 1.506(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C58 1.548(8) . ?
C54 C55 1.561(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C59 1.561(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C59 1.483(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.523(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59 1.0000 . ?
C51A C52A 1.69(2) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A C53A 1.49(3) . ?
C52A C58A 1.55(2) . ?
C52A H52A 1.0000 . ?
C53A C54A 1.47(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C59A 1.50(3) . ?
C54A C55A 1.603(18) . ?
C54A H54A 1.0000 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.64(3) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A C58A 1.29(4) . ?
C57A C59A 1.58(4) . ?
C57A H57C 1.0000 . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?

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
O1A Ru O6 155.2(4) . . ?
O6 Ru O1 170.16(6) . . ?
O1A Ru O3 87.8(4) . . ?
O6 Ru O3 82.25(6) . . ?
O1 Ru O3 94.08(6) . . ?
O1A Ru P2 99.6(4) . . ?
O6 Ru P2 103.85(4) . . ?
O1 Ru P2 85.52(5) . . ?
O3 Ru P2 94.93(4) . . ?
O1A Ru P1 92.7(4) . . ?
O6 Ru P1 97.13(4) . . ?
O1 Ru P1 86.52(5) . . ?
O3 Ru P1 179.37(4) . . ?
P2 Ru P1 85.320(18) . . ?
O1A Ru O5 95.9(4) . . ?
O6 Ru O5 60.67(6) . . ?
O1 Ru O5 110.03(6) . . ?
O3 Ru O5 84.92(6) . . ?
P2 Ru O5 164.44(4) . . ?
P1 Ru O5 94.68(4) . . ?
O1A Ru C49 125.5(4) . . ?
O6 Ru C49 30.49(6) . . ?
O1 Ru C49 140.05(7) . . ?
O3 Ru C49 81.58(6) . . ?
P2 Ru C49 134.33(5) . . ?
P1 Ru C49 97.83(5) . . ?
O5 Ru C49 30.22(6) . . ?
C9 P1 C3 102.27(10) . . ?
C9 P1 C2 103.80(10) . . ?
C3 P1 C2 102.62(9) . . ?
C9 P1 Ru 116.79(7) . . ?
C3 P1 Ru 119.49(7) . . ?
C2 P1 Ru 109.92(7) . . ?
C21 P2 C15 102.14(9) . . ?
C21 P2 C1 105.32(9) . . ?
C15 P2 C1 101.52(9) . . ?
C21 P2 Ru 117.33(7) . . ?
C15 P2 Ru 118.87(7) . . ?
C1 P2 Ru 109.78(7) . . ?
C38 O3 Ru 132.31(14) . . ?
C49 O5 Ru 87.76(12) . . ?
C49 O6 Ru 92.81(12) . . ?
C2 C1 P2 108.74(14) . . ?
C2 C1 H1A 109.9 . . ?
P2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 P1 107.51(13) . . ?
C1 C2 H2A 110.2 . . ?
P1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
P1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C8 C3 C4 118.6(2) . . ?
C8 C3 P1 122.38(17) . . ?
C4 C3 P1 118.98(16) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C14 C9 C10 119.1(2) . . ?
C14 C9 P1 119.08(16) . . ?
C10 C9 P1 121.78(17) . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.1(2) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 119.4(2) . . ?
C16 C15 P2 120.18(16) . . ?
C20 C15 P2 120.45(16) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 118.69(19) . . ?
C26 C21 P2 123.54(16) . . ?
C22 C21 P2 117.74(16) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.7(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C27 O1 Ru 123.09(17) . . ?
O2 C27 O1 124.5(2) . . ?
O2 C27 C28 118.0(2) . . ?
O1 C27 C28 117.4(2) . . ?
C27 C28 C34 113.1(2) . . ?
C27 C28 C29 110.6(2) . . ?
C34 C28 C29 110.2(2) . . ?
C27 C28 C33 106.2(2) . . ?
C34 C28 C33 108.4(2) . . ?
C29 C28 C33 108.1(2) . . ?
C28 C29 C30 109.9(2) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C35 109.1(3) . . ?
C31 C30 C29 109.0(3) . . ?
C35 C30 C29 109.6(3) . . ?
C31 C30 H30 109.7 . . ?
C35 C30 H30 109.7 . . ?
C29 C30 H30 109.7 . . ?
C32 C31 C30 110.0(3) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 110.4(3) . . ?
C31 C32 C36 109.0(3) . . ?
C33 C32 C36 108.7(3) . . ?
C31 C32 H32 109.6 . . ?
C33 C32 H32 109.6 . . ?
C36 C32 H32 109.6 . . ?
C32 C33 C28 109.9(2) . . ?
C32 C33 H33A 109.7 . . ?
C28 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C28 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C37 C34 C28 109.8(2) . . ?
C37 C34 H34A 109.7 . . ?
C28 C34 H34A 109.7 . . ?
C37 C34 H34B 109.7 . . ?
C28 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C37 C35 C30 110.0(3) . . ?
C37 C35 H35A 109.7 . . ?
C30 C35 H35A 109.7 . . ?
C37 C35 H35B 109.7 . . ?
C30 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C37 C36 C32 109.6(3) . . ?
C37 C36 H36A 109.8 . . ?
C32 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C32 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C35 C37 C36 108.4(3) . . ?
C35 C37 C34 110.8(3) . . ?
C36 C37 C34 109.6(2) . . ?
C35 C37 H37 109.4 . . ?
C36 C37 H37 109.4 . . ?
C34 C37 H37 109.4 . . ?
C27A O1A Ru 128.7(11) . . ?
O2A C27A O1A 123.5(12) . . ?
O2A C27A C28A 116.0(11) . . ?
O1A C27A C28A 120.4(12) . . ?
C29A C28A C27A 112.4(12) . . ?
C29A C28A C34A 111.6(15) . . ?
C27A C28A C34A 110.0(12) . . ?
C29A C28A C33A 109.3(14) . . ?
C27A C28A C33A 109.9(11) . . ?
C34A C28A C33A 103.2(13) . . ?
C28A C29A C30A 110.9(13) . . ?
C28A C29A H29C 109.5 . . ?
C30A C29A H29C 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C30A C29A H29D 109.5 . . ?
H29C C29A H29D 108.1 . . ?
C31A C30A C35A 112.6(18) . . ?
C31A C30A C29A 107.4(17) . . ?
C35A C30A C29A 105.0(17) . . ?
C31A C30A H30A 110.5 . . ?
C35A C30A H30A 110.5 . . ?
C29A C30A H30A 110.5 . . ?
C32A C31A C30A 110.8(15) . . ?
C32A C31A H31C 109.5 . . ?
C30A C31A H31C 109.5 . . ?
C32A C31A H31D 109.5 . . ?
C30A C31A H31D 109.5 . . ?
H31C C31A H31D 108.1 . . ?
C31A C32A C33A 108.6(15) . . ?
C31A C32A C36A 108.0(16) . . ?
C33A C32A C36A 107.5(14) . . ?
C31A C32A H32A 110.9 . . ?
C33A C32A H32A 110.9 . . ?
C36A C32A H32A 110.9 . . ?
C32A C33A C28A 113.1(12) . . ?
C32A C33A H33C 109.0 . . ?
C28A C33A H33C 109.0 . . ?
C32A C33A H33D 109.0 . . ?
C28A C33A H33D 109.0 . . ?
H33C C33A H33D 107.8 . . ?
C37A C34A C28A 109.8(14) . . ?
C37A C34A H34C 109.7 . . ?
C28A C34A H34C 109.7 . . ?
C37A C34A H34D 109.7 . . ?
C28A C34A H34D 109.7 . . ?
H34C C34A H34D 108.2 . . ?
C37A C35A C30A 111.7(16) . . ?
C37A C35A H35C 109.3 . . ?
C30A C35A H35C 109.3 . . ?
C37A C35A H35D 109.3 . . ?
C30A C35A H35D 109.3 . . ?
H35C C35A H35D 107.9 . . ?
C37A C36A C32A 112.1(15) . . ?
C37A C36A H36C 109.2 . . ?
C32A C36A H36C 109.2 . . ?
C37A C36A H36D 109.2 . . ?
C32A C36A H36D 109.2 . . ?
H36C C36A H36D 107.9 . . ?
C35A C37A C36A 105.3(17) . . ?
C35A C37A C34A 111.4(17) . . ?
C36A C37A C34A 110.7(17) . . ?
C35A C37A H37A 109.8 . . ?
C36A C37A H37A 109.8 . . ?
C34A C37A H37A 109.8 . . ?
O3 C38 O4 125.6(2) . . ?
O3 C38 C39 121.2(2) . . ?
O4 C38 C39 113.12(19) . . ?
C38 C39 C45 110.86(18) . . ?
C38 C39 C40 106.58(19) . . ?
C45 C39 C40 110.2(2) . . ?
C38 C39 C44 111.5(2) . . ?
C45 C39 C44 109.1(2) . . ?
C40 C39 C44 108.54(19) . . ?
C39 C40 C41 109.7(2) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C46 109.6(3) . . ?
C42 C41 C40 108.7(2) . . ?
C46 C41 C40 108.4(2) . . ?
C42 C41 H41 110.0 . . ?
C46 C41 H41 110.0 . . ?
C40 C41 H41 110.0 . . ?
C41 C42 C43 110.4(2) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C47 C43 C42 111.1(3) . . ?
C47 C43 C44 109.7(2) . . ?
C42 C43 C44 107.5(2) . . ?
C47 C43 H43 109.5 . . ?
C42 C43 H43 109.5 . . ?
C44 C43 H43 109.5 . . ?
C43 C44 C39 109.1(2) . . ?
C43 C44 H44A 109.9 . . ?
C39 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
C39 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C39 C45 C48 109.8(2) . . ?
C39 C45 H45A 109.7 . . ?
C48 C45 H45A 109.7 . . ?
C39 C45 H45B 109.7 . . ?
C48 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C48 C46 C41 110.6(2) . . ?
C48 C46 H46A 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C48 C46 H46B 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C43 110.4(2) . . ?
C48 C47 H47A 109.6 . . ?
C43 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C43 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C46 110.7(3) . . ?
C47 C48 C45 109.0(2) . . ?
C46 C48 C45 107.7(2) . . ?
C47 C48 H48 109.8 . . ?
C46 C48 H48 109.8 . . ?
C45 C48 H48 109.8 . . ?
O5 C49 O6 118.64(19) . . ?
O5 C49 C50 121.13(19) . . ?
O6 C49 C50 120.23(19) . . ?
O5 C49 Ru 62.02(11) . . ?
O6 C49 Ru 56.70(10) . . ?
C50 C49 Ru 176.13(16) . . ?
C55A C50 C49 107.6(4) . . ?
C49 C50 C51 106.8(2) . . ?
C49 C50 C56 109.9(2) . . ?
C51 C50 C56 110.6(3) . . ?
C55A C50 C51A 114.3(8) . . ?
C49 C50 C51A 114.3(4) . . ?
C49 C50 C55 110.6(2) . . ?
C51 C50 C55 108.3(2) . . ?
C56 C50 C55 110.5(3) . . ?
C55A C50 C56A 105.8(7) . . ?
C49 C50 C56A 110.9(4) . . ?
C51A C50 C56A 103.6(6) . . ?
C50 C51 C52 109.2(3) . . ?
C50 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 108.6(4) . . ?
C53 C52 C57 111.6(7) . . ?
C51 C52 C57 107.6(6) . . ?
C53 C52 H52 109.7 . . ?
C51 C52 H52 109.7 . . ?
C57 C52 H52 109.7 . . ?
C52 C53 C54 112.3(6) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C58 110.5(6) . . ?
C53 C54 C55 108.1(5) . . ?
C58 C54 C55 105.9(4) . . ?
C53 C54 H54 110.7 . . ?
C58 C54 H54 110.7 . . ?
C55 C54 H54 110.7 . . ?
C50 C55 C54 109.2(3) . . ?
C50 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C50 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C50 C56 C59 108.3(4) . . ?
C50 C56 H56A 110.0 . . ?
C59 C56 H56A 110.0 . . ?
C50 C56 H56B 110.0 . . ?
C59 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C59 C57 C52 109.9(7) . . ?
C59 C57 H57A 109.7 . . ?
C52 C57 H57A 109.7 . . ?
C59 C57 H57B 109.7 . . ?
C52 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C59 C58 C54 110.4(4) . . ?
C59 C58 H58A 109.6 . . ?
C54 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C54 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C57 C59 C58 112.6(9) . . ?
C57 C59 C56 107.1(7) . . ?
C58 C59 C56 109.0(6) . . ?
C57 C59 H59 109.3 . . ?
C58 C59 H59 109.3 . . ?
C56 C59 H59 109.3 . . ?
C50 C51A C52A 110.7(10) . . ?
C50 C51A H51C 109.5 . . ?
C52A C51A H51C 109.5 . . ?
C50 C51A H51D 109.5 . . ?
C52A C51A H51D 109.5 . . ?
H51C C51A H51D 108.1 . . ?
C53A C52A C58A 107.6(16) . . ?
C53A C52A C51A 103.3(15) . . ?
C58A C52A C51A 101.2(13) . . ?
C53A C52A H52A 114.5 . . ?
C58A C52A H52A 114.5 . . ?
C51A C52A H52A 114.5 . . ?
C54A C53A C52A 120.7(15) . . ?
C54A C53A H53C 107.2 . . ?
C52A C53A H53C 107.2 . . ?
C54A C53A H53D 107.2 . . ?
C52A C53A H53D 107.2 . . ?
H53C C53A H53D 106.8 . . ?
C53A C54A C59A 111.9(16) . . ?
C53A C54A C55A 99.5(13) . . ?
C59A C54A C55A 109.1(16) . . ?
C53A C54A H54A 111.9 . . ?
C59A C54A H54A 111.9 . . ?
C55A C54A H54A 111.9 . . ?
C50 C55A C54A 112.2(8) . . ?
C50 C55A H55C 109.2 . . ?
C54A C55A H55C 109.2 . . ?
C50 C55A H55D 109.2 . . ?
C54A C55A H55D 109.2 . . ?
H55C C55A H55D 107.9 . . ?
C50 C56A C57A 109.1(11) . . ?
C50 C56A H56C 109.9 . . ?
C57A C56A H56C 109.9 . . ?
C50 C56A H56D 109.9 . . ?
C57A C56A H56D 109.9 . . ?
H56C C56A H56D 108.3 . . ?
C58A C57A C59A 116(2) . . ?
C58A C57A C56A 115(2) . . ?
C59A C57A C56A 97(2) . . ?
C58A C57A H57C 109.6 . . ?
C59A C57A H57C 109.6 . . ?
C56A C57A H57C 109.6 . . ?
C57A C58A C52A 117.5(16) . . ?
C57A C58A H58C 107.9 . . ?
C52A C58A H58C 107.9 . . ?
C57A C58A H58D 107.9 . . ?
C52A C58A H58D 107.9 . . ?
H58C C58A H58D 107.2 . . ?
C54A C59A C57A 110.5(18) . . ?
C54A C59A H59A 109.6 . . ?
C57A C59A H59A 109.6 . . ?
C54A C59A H59B 109.6 . . ?
C57A C59A H59B 109.6 . . ?
H59A C59A H59B 108.1 . . ?

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
C21 P2 C1 C2 -89.87(15) . . . . ?
C15 P2 C1 C2 163.96(14) . . . . ?
Ru P2 C1 C2 37.31(15) . . . . ?
P2 C1 C2 P1 -46.23(16) . . . . ?
C9 P1 C2 C1 163.55(14) . . . . ?
C3 P1 C2 C1 -90.23(15) . . . . ?
Ru P1 C2 C1 37.92(15) . . . . ?
C9 P1 C3 C8 9.8(2) . . . . ?
C2 P1 C3 C8 -97.55(19) . . . . ?
Ru P1 C3 C8 140.60(16) . . . . ?
C9 P1 C3 C4 -172.77(17) . . . . ?
C2 P1 C3 C4 79.84(18) . . . . ?
Ru P1 C3 C4 -42.01(19) . . . . ?
C8 C3 C4 C5 2.5(3) . . . . ?
P1 C3 C4 C5 -175.00(17) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C6 C7 C8 C3 -0.3(4) . . . . ?
C4 C3 C8 C7 -2.0(3) . . . . ?
P1 C3 C8 C7 175.40(19) . . . . ?
C3 P1 C9 C14 92.16(19) . . . . ?
C2 P1 C9 C14 -161.36(18) . . . . ?
Ru P1 C9 C14 -40.2(2) . . . . ?
C3 P1 C9 C10 -86.9(2) . . . . ?
C2 P1 C9 C10 19.6(2) . . . . ?
Ru P1 C9 C10 140.72(17) . . . . ?
C14 C9 C10 C11 -0.5(4) . . . . ?
P1 C9 C10 C11 178.57(19) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
P1 C9 C14 C13 -178.2(2) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C21 P2 C15 C16 117.26(17) . . . . ?
C1 P2 C15 C16 -134.10(17) . . . . ?
Ru P2 C15 C16 -13.65(19) . . . . ?
C21 P2 C15 C20 -63.54(18) . . . . ?
C1 P2 C15 C20 45.10(18) . . . . ?
Ru P2 C15 C20 165.55(14) . . . . ?
C20 C15 C16 C17 1.2(3) . . . . ?
P2 C15 C16 C17 -179.57(17) . . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
C16 C15 C20 C19 0.0(3) . . . . ?
P2 C15 C20 C19 -179.23(17) . . . . ?
C15 P2 C21 C26 108.71(19) . . . . ?
C1 P2 C21 C26 3.0(2) . . . . ?
Ru P2 C21 C26 -119.45(18) . . . . ?
C15 P2 C21 C22 -73.47(18) . . . . ?
C1 P2 C21 C22 -179.18(17) . . . . ?
Ru P2 C21 C22 58.37(18) . . . . ?
C26 C21 C22 C23 -1.4(3) . . . . ?
P2 C21 C22 C23 -179.36(18) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
P2 C21 C26 C25 178.78(19) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
Ru O1 C27 O2 7.7(3) . . . . ?
Ru O1 C27 C28 -174.71(16) . . . . ?
O2 C27 C28 C34 -161.8(2) . . . . ?
O1 C27 C28 C34 20.4(3) . . . . ?
O2 C27 C28 C29 -37.6(3) . . . . ?
O1 C27 C28 C29 144.6(2) . . . . ?
O2 C27 C28 C33 79.5(3) . . . . ?
O1 C27 C28 C33 -98.3(3) . . . . ?
C27 C28 C29 C30 176.0(2) . . . . ?
C34 C28 C29 C30 -58.2(3) . . . . ?
C33 C28 C29 C30 60.1(3) . . . . ?
C28 C29 C30 C31 -61.0(3) . . . . ?
C28 C29 C30 C35 58.3(4) . . . . ?
C35 C30 C31 C32 -59.7(3) . . . . ?
C29 C30 C31 C32 60.0(3) . . . . ?
C30 C31 C32 C33 -59.6(3) . . . . ?
C30 C31 C32 C36 59.8(3) . . . . ?
C31 C32 C33 C28 59.1(3) . . . . ?
C36 C32 C33 C28 -60.4(4) . . . . ?
C27 C28 C33 C32 -177.6(2) . . . . ?
C34 C28 C33 C32 60.6(3) . . . . ?
C29 C28 C33 C32 -58.9(3) . . . . ?
C27 C28 C34 C37 -177.7(2) . . . . ?
C29 C28 C34 C37 57.9(3) . . . . ?
C33 C28 C34 C37 -60.2(3) . . . . ?
C31 C30 C35 C37 60.5(4) . . . . ?
C29 C30 C35 C37 -58.9(4) . . . . ?
C31 C32 C36 C37 -60.3(3) . . . . ?
C33 C32 C36 C37 60.1(4) . . . . ?
C30 C35 C37 C36 -60.9(3) . . . . ?
C30 C35 C37 C34 59.3(4) . . . . ?
C32 C36 C37 C35 60.7(3) . . . . ?
C32 C36 C37 C34 -60.3(3) . . . . ?
C28 C34 C37 C35 -58.7(3) . . . . ?
C28 C34 C37 C36 60.8(3) . . . . ?
Ru O1A C27A O2A -2(2) . . . . ?
Ru O1A C27A C28A 179.2(11) . . . . ?
O2A C27A C28A C29A 40(2) . . . . ?
O1A C27A C28A C29A -140.8(17) . . . . ?
O2A C27A C28A C34A -85.0(16) . . . . ?
O1A C27A C28A C34A 94.2(18) . . . . ?
O2A C27A C28A C33A 162.0(14) . . . . ?
O1A C27A C28A C33A -19(2) . . . . ?
C27A C28A C29A C30A 177.5(16) . . . . ?
C34A C28A C29A C30A -58(2) . . . . ?
C33A C28A C29A C30A 55(2) . . . . ?
C28A C29A C30A C31A -60(2) . . . . ?
C28A C29A C30A C35A 60(2) . . . . ?
C35A C30A C31A C32A -52(3) . . . . ?
C29A C30A C31A C32A 64(2) . . . . ?
C30A C31A C32A C33A -62(2) . . . . ?
C30A C31A C32A C36A 55(2) . . . . ?
C31A C32A C33A C28A 56(2) . . . . ?
C36A C32A C33A C28A -60.2(19) . . . . ?
C29A C28A C33A C32A -54(2) . . . . ?
C27A C28A C33A C32A -177.6(14) . . . . ?
C34A C28A C33A C32A 65.1(17) . . . . ?
C29A C28A C34A C37A 54(2) . . . . ?
C27A C28A C34A C37A 179.1(15) . . . . ?
C33A C28A C34A C37A -63.6(18) . . . . ?
C31A C30A C35A C37A 55(2) . . . . ?
C29A C30A C35A C37A -62(2) . . . . ?
C31A C32A C36A C37A -64(2) . . . . ?
C33A C32A C36A C37A 53(2) . . . . ?
C30A C35A C37A C36A -59(2) . . . . ?
C30A C35A C37A C34A 61(2) . . . . ?
C32A C36A C37A C35A 65(2) . . . . ?
C32A C36A C37A C34A -55(2) . . . . ?
C28A C34A C37A C35A -55(2) . . . . ?
C28A C34A C37A C36A 62(2) . . . . ?
Ru O3 C38 O4 -10.0(4) . . . . ?
Ru O3 C38 C39 167.04(15) . . . . ?
O3 C38 C39 C45 -15.8(3) . . . . ?
O4 C38 C39 C45 161.6(2) . . . . ?
O3 C38 C39 C40 104.2(3) . . . . ?
O4 C38 C39 C40 -78.4(3) . . . . ?
O3 C38 C39 C44 -137.6(2) . . . . ?
O4 C38 C39 C44 39.8(3) . . . . ?
C38 C39 C40 C41 -179.7(2) . . . . ?
C45 C39 C40 C41 -59.3(3) . . . . ?
C44 C39 C40 C41 60.2(3) . . . . ?
C39 C40 C41 C42 -60.0(3) . . . . ?
C39 C40 C41 C46 59.1(3) . . . . ?
C46 C41 C42 C43 -56.8(3) . . . . ?
C40 C41 C42 C43 61.5(3) . . . . ?
C41 C42 C43 C47 57.8(3) . . . . ?
C41 C42 C43 C44 -62.3(3) . . . . ?
C47 C43 C44 C39 -59.3(3) . . . . ?
C42 C43 C44 C39 61.7(3) . . . . ?
C38 C39 C44 C43 -178.4(2) . . . . ?
C45 C39 C44 C43 58.9(3) . . . . ?
C40 C39 C44 C43 -61.3(3) . . . . ?
C38 C39 C45 C48 177.5(2) . . . . ?
C40 C39 C45 C48 59.7(3) . . . . ?
C44 C39 C45 C48 -59.4(3) . . . . ?
C42 C41 C46 C48 57.0(3) . . . . ?
C40 C41 C46 C48 -61.5(3) . . . . ?
C42 C43 C47 C48 -57.8(3) . . . . ?
C44 C43 C47 C48 61.0(3) . . . . ?
C43 C47 C48 C46 57.7(3) . . . . ?
C43 C47 C48 C45 -60.6(3) . . . . ?
C41 C46 C48 C47 -57.7(3) . . . . ?
C41 C46 C48 C45 61.4(3) . . . . ?
C39 C45 C48 C47 60.2(3) . . . . ?
C39 C45 C48 C46 -60.0(3) . . . . ?
Ru O5 C49 O6 -3.23(18) . . . . ?
Ru O5 C49 C50 177.41(18) . . . . ?
Ru O6 C49 O5 3.41(19) . . . . ?
Ru O6 C49 C50 -177.22(17) . . . . ?
O5 C49 C50 C55A -93.2(7) . . . . ?
O6 C49 C50 C55A 87.5(7) . . . . ?
O5 C49 C50 C51 76.2(3) . . . . ?
O6 C49 C50 C51 -103.1(2) . . . . ?
O5 C49 C50 C56 -43.8(3) . . . . ?
O6 C49 C50 C56 136.8(3) . . . . ?
O5 C49 C50 C51A 138.8(5) . . . . ?
O6 C49 C50 C51A -40.6(6) . . . . ?
O5 C49 C50 C55 -166.1(2) . . . . ?
O6 C49 C50 C55 14.6(3) . . . . ?
O5 C49 C50 C56A 22.1(5) . . . . ?
O6 C49 C50 C56A -157.2(5) . . . . ?
C49 C50 C51 C52 -179.4(3) . . . . ?
C56 C50 C51 C52 -59.8(4) . . . . ?
C55 C50 C51 C52 61.4(3) . . . . ?
C50 C51 C52 C53 -62.1(5) . . . . ?
C50 C51 C52 C57 58.9(6) . . . . ?
C51 C52 C53 C54 62.0(7) . . . . ?
C57 C52 C53 C54 -56.5(9) . . . . ?
C52 C53 C54 C58 55.5(7) . . . . ?
C52 C53 C54 C55 -59.9(8) . . . . ?
C49 C50 C55 C54 -176.4(3) . . . . ?
C51 C50 C55 C54 -59.6(4) . . . . ?
C56 C50 C55 C54 61.7(4) . . . . ?
C53 C54 C55 C50 57.5(6) . . . . ?
C58 C54 C55 C50 -61.0(5) . . . . ?
C49 C50 C56 C59 178.3(5) . . . . ?
C51 C50 C56 C59 60.6(5) . . . . ?
C55 C50 C56 C59 -59.3(5) . . . . ?
C53 C52 C57 C59 55.8(11) . . . . ?
C51 C52 C57 C59 -63.3(10) . . . . ?
C53 C54 C58 C59 -53.7(7) . . . . ?
C55 C54 C58 C59 63.2(6) . . . . ?
C52 C57 C59 C58 -55.5(10) . . . . ?
C52 C57 C59 C56 64.3(11) . . . . ?
C54 C58 C59 C57 55.5(7) . . . . ?
C54 C58 C59 C56 -63.3(7) . . . . ?
C50 C56 C59 C57 -62.4(9) . . . . ?
C50 C56 C59 C58 59.7(6) . . . . ?
C55A C50 C51A C52A 48.9(12) . . . . ?
C49 C50 C51A C52A 173.5(9) . . . . ?
C56A C50 C51A C52A -65.8(11) . . . . ?
C50 C51A C52A C53A -45.5(16) . . . . ?
C50 C51A C52A C58A 65.8(14) . . . . ?
C58A C52A C53A C54A -42(2) . . . . ?
C51A C52A C53A C54A 64(2) . . . . ?
C52A C53A C54A C59A 45(3) . . . . ?
C52A C53A C54A C55A -70.4(19) . . . . ?
C49 C50 C55A C54A 173.4(11) . . . . ?
C51A C50 C55A C54A -58.5(15) . . . . ?
C56A C50 C55A C54A 54.9(14) . . . . ?
C53A C54A C55A C50 60.8(16) . . . . ?
C59A C54A C55A C50 -56(2) . . . . ?
C55A C50 C56A C57A -66.6(15) . . . . ?
C49 C50 C56A C57A 177.0(14) . . . . ?
C51A C50 C56A C57A 54.0(15) . . . . ?
C50 C56A C57A C58A -52(2) . . . . ?
C50 C56A C57A C59A 70.7(19) . . . . ?
C59A C57A C58A C52A -54(3) . . . . ?
C56A C57A C58A C52A 58(2) . . . . ?
C53A C52A C58A C57A 47(2) . . . . ?
C51A C52A C58A C57A -61(2) . . . . ?
C53A C54A C59A C57A -43(3) . . . . ?
C55A C54A C59A C57A 66(3) . . . . ?
C58A C57A C59A C54A 51(3) . . . . ?
C56A C57A C59A C54A -72(2) . . . . ?

_refine_diff_density_max         1.562
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s23uh24
_database_code_depnum_ccdc_archive 'CCDC 2296249'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 O6 P2 Ru'
_chemical_formula_sum            'C42 H34 O6 P2 Ru'
_chemical_formula_weight         797.70

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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   14.82724(7)
_cell_length_b                   14.82724(7)
_cell_length_c                   16.45463(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3617.50(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26135
_cell_measurement_theta_min      4.0050
_cell_measurement_theta_max      72.7940

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.742
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_T_min  0.66237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.744
_oxdiff_exptl_absorpt_empirical_full_max 1.514
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            62561
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.013
_diffrn_reflns_theta_max         72.919
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3612
_reflns_number_gt                3478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 one phenyl ring is disordered over two sites in the ratio 2:1
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+1.1131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3612
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.500000 0.000000 0.29424(2) 0.01688(7) Uani 1 2 d S T P . .
P P 0.48931(4) 0.10646(4) 0.40359(3) 0.01643(12) Uani 1 1 d . . . . .
O1 O 0.63811(11) 0.01702(12) 0.30762(10) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.67153(14) 0.01146(19) 0.17487(12) 0.0394(5) Uani 1 1 d . . . . .
O3 O 0.51324(19) -0.14653(13) 0.16422(11) 0.0374(6) Uani 1 1 d . . . . .
C1 C 0.52284(17) 0.04639(17) 0.49606(15) 0.0221(6) Uani 1 1 d . . . . .
H1A H 0.589199 0.039184 0.497501 0.027 Uiso 1 1 calc R U . . .
H1B H 0.504135 0.081065 0.544639 0.027 Uiso 1 1 calc R U . . .
C2 C 0.55807(16) 0.20809(16) 0.40181(16) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.61027(19) 0.23075(18) 0.33504(17) 0.0243(6) Uani 1 1 d . . . . .
H3 H 0.614307 0.190629 0.290176 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6569(2) 0.3124(2) 0.33364(19) 0.0316(7) Uani 1 1 d . . . . .
H4 H 0.692008 0.328021 0.287451 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6523(2) 0.37048(19) 0.39884(19) 0.0321(6) Uani 1 1 d . . . . .
H5 H 0.683788 0.426281 0.397450 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6018(2) 0.3472(2) 0.46634(19) 0.0332(7) Uani 1 1 d . . . . .
H6 H 0.599006 0.387080 0.511482 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5553(2) 0.26639(19) 0.46855(17) 0.0275(6) Uani 1 1 d . . . . .
H7 H 0.521491 0.250473 0.515439 0.033 Uiso 1 1 calc R U . . .
C8 C 0.37626(17) 0.14883(17) 0.42365(16) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.3361(2) 0.1419(2) 0.4999(2) 0.0352(7) Uani 1 1 d . . . . .
H9 H 0.367805 0.113485 0.543023 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2503(2) 0.1760(2) 0.5134(2) 0.0457(9) Uani 1 1 d . . . . .
H10 H 0.223309 0.170734 0.565551 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2044(2) 0.2177(2) 0.4511(2) 0.0468(9) Uani 1 1 d . . . . .
H11 H 0.145261 0.240341 0.460011 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2440(2) 0.2266(2) 0.3756(2) 0.0449(9) Uani 1 1 d . . . . .
H12 H 0.212774 0.256682 0.333129 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3296(2) 0.1916(2) 0.3616(2) 0.0337(7) Uani 1 1 d . . . . .
H13 H 0.356266 0.196994 0.309350 0.040 Uiso 1 1 calc R U . . .
C14 C 0.69240(18) 0.02234(16) 0.24635(17) 0.0243(6) Uani 1 1 d . . . . .
C15 C 0.7861(6) 0.0483(9) 0.2667(9) 0.025(2) Uani 0.66(7) 1 d G . P A 1
C16 C 0.8184(8) 0.0419(10) 0.3457(10) 0.033(2) Uani 0.66(7) 1 d G . P A 1
H16 H 0.780984 0.017946 0.387383 0.040 Uiso 0.66(7) 1 calc R U P A 1
C17 C 0.9053(9) 0.0705(9) 0.3639(13) 0.035(2) Uani 0.66(7) 1 d G . P A 1
H17 H 0.927410 0.066048 0.417964 0.043 Uiso 0.66(7) 1 calc R U P A 1
C18 C 0.9600(6) 0.1055(8) 0.3030(16) 0.032(3) Uani 0.66(7) 1 d G . P A 1
H18 H 1.019464 0.125024 0.315405 0.039 Uiso 0.66(7) 1 calc R U P A 1
C19 C 0.9277(8) 0.1120(9) 0.2239(14) 0.037(2) Uani 0.66(7) 1 d G . P A 1
H19 H 0.965092 0.135899 0.182263 0.045 Uiso 0.66(7) 1 calc R U P A 1
C20 C 0.8407(9) 0.0834(10) 0.2057(10) 0.032(2) Uani 0.66(7) 1 d G . P A 1
H20 H 0.818666 0.087797 0.151679 0.039 Uiso 0.66(7) 1 calc R U P A 1
C15A C 0.7893(11) 0.0451(18) 0.2784(19) 0.024(4) Uani 0.34(7) 1 d G . P A 2
C16A C 0.8118(15) 0.0369(19) 0.3600(19) 0.027(4) Uani 0.34(7) 1 d G . P A 2
H16A H 0.769437 0.012495 0.397372 0.033 Uiso 0.34(7) 1 calc R U P A 2
C17A C 0.8963(17) 0.0643(19) 0.387(3) 0.033(4) Uani 0.34(7) 1 d G . P A 2
H17A H 0.911606 0.058738 0.442926 0.040 Uiso 0.34(7) 1 calc R U P A 2
C18A C 0.9582(11) 0.1000(15) 0.332(3) 0.036(5) Uani 0.34(7) 1 d G . P A 2
H18A H 1.015955 0.118782 0.350978 0.043 Uiso 0.34(7) 1 calc R U P A 2
C19A C 0.9358(14) 0.1082(16) 0.251(3) 0.032(6) Uani 0.34(7) 1 d G . P A 2
H19A H 0.978135 0.132584 0.213474 0.038 Uiso 0.34(7) 1 calc R U P A 2
C20A C 0.8513(16) 0.0807(18) 0.224(2) 0.028(4) Uani 0.34(7) 1 d G . P A 2
H20A H 0.835966 0.086342 0.167918 0.034 Uiso 0.34(7) 1 calc R U P A 2
C21 C 0.5094(2) -0.09187(17) 0.21249(14) 0.0253(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru C21 1.919(2) 2_655 ?
Ru C21 1.919(2) . ?
Ru O1 2.0750(17) . ?
Ru O1 2.0751(17) 2_655 ?
Ru P 2.3988(6) . ?
Ru P 2.3988(6) 2_655 ?
P C2 1.820(2) . ?
P C8 1.820(3) . ?
P C1 1.832(3) . ?
O1 C14 1.293(3) . ?
O2 C14 1.227(3) . ?
O3 C21 1.136(3) . ?
C1 C1 1.533(5) 2_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.385(4) . ?
C2 C7 1.398(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.386(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.479(9) . ?
C14 C15A 1.567(19) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?

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
C21 Ru C21 91.02(14) 2_655 . ?
C21 Ru O1 93.40(11) 2_655 . ?
C21 Ru O1 95.12(11) . . ?
C21 Ru O1 95.13(11) 2_655 2_655 ?
C21 Ru O1 93.40(11) . 2_655 ?
O1 Ru O1 167.82(9) . 2_655 ?
C21 Ru P 93.09(7) 2_655 . ?
C21 Ru P 175.89(7) . . ?
O1 Ru P 84.58(5) . . ?
O1 Ru P 86.29(5) 2_655 . ?
C21 Ru P 175.89(7) 2_655 2_655 ?
C21 Ru P 93.09(7) . 2_655 ?
O1 Ru P 86.29(5) . 2_655 ?
O1 Ru P 84.58(5) 2_655 2_655 ?
P Ru P 82.81(3) . 2_655 ?
C2 P C8 103.48(11) . . ?
C2 P C1 105.31(12) . . ?
C8 P C1 105.49(12) . . ?
C2 P Ru 119.72(9) . . ?
C8 P Ru 115.09(9) . . ?
C1 P Ru 106.57(8) . . ?
C14 O1 Ru 122.63(17) . . ?
C1 C1 P 108.44(13) 2_655 . ?
C1 C1 H1A 110.0 2_655 . ?
P C1 H1A 110.0 . . ?
C1 C1 H1B 110.0 2_655 . ?
P C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C3 C2 C7 119.3(2) . . ?
C3 C2 P 121.79(19) . . ?
C7 C2 P 118.9(2) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C13 C8 C9 118.9(3) . . ?
C13 C8 P 118.9(2) . . ?
C9 C8 P 122.1(2) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.3(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O2 C14 O1 125.6(3) . . ?
O2 C14 C15 119.2(6) . . ?
O1 C14 C15 115.1(6) . . ?
O2 C14 C15A 125.6(10) . . ?
O1 C14 C15A 108.8(10) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 121.1(7) . . ?
C20 C15 C14 118.8(7) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C14 121.7(13) . . ?
C20A C15A C14 118.1(13) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
O3 C21 Ru 178.7(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
C2 P C1 C1 -172.40(19) . . . 2_655 ?
C8 P C1 C1 78.5(2) . . . 2_655 ?
Ru P C1 C1 -44.2(2) . . . 2_655 ?
C8 P C2 C3 -123.1(2) . . . . ?
C1 P C2 C3 126.3(2) . . . . ?
Ru P C2 C3 6.6(2) . . . . ?
C8 P C2 C7 54.4(2) . . . . ?
C1 P C2 C7 -56.1(2) . . . . ?
Ru P C2 C7 -175.86(18) . . . . ?
C7 C2 C3 C4 -2.2(4) . . . . ?
P C2 C3 C4 175.4(2) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C2 -1.0(5) . . . . ?
C3 C2 C7 C6 2.3(4) . . . . ?
P C2 C7 C6 -175.3(2) . . . . ?
C2 P C8 C13 74.8(2) . . . . ?
C1 P C8 C13 -174.9(2) . . . . ?
Ru P C8 C13 -57.7(2) . . . . ?
C2 P C8 C9 -103.4(2) . . . . ?
C1 P C8 C9 6.9(3) . . . . ?
Ru P C8 C9 124.1(2) . . . . ?
C13 C8 C9 C10 0.9(5) . . . . ?
P C8 C9 C10 179.1(3) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C9 C8 C13 C12 -0.2(4) . . . . ?
P C8 C13 C12 -178.5(2) . . . . ?
C11 C12 C13 C8 -1.0(5) . . . . ?
Ru O1 C14 O2 -5.8(4) . . . . ?
Ru O1 C14 C15 171.0(6) . . . . ?
Ru O1 C14 C15A 174.1(11) . . . . ?
O2 C14 C15 C16 -165.4(6) . . . . ?
O1 C14 C15 C16 17.5(10) . . . . ?
O2 C14 C15 C20 17.3(10) . . . . ?
O1 C14 C15 C20 -159.7(6) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 -177.2(10) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C14 C15 C20 C19 177.2(10) . . . . ?
O2 C14 C15A C16A -165.6(10) . . . . ?
O1 C14 C15A C16A 14.5(16) . . . . ?
O2 C14 C15A C20A 19.4(19) . . . . ?
O1 C14 C15A C20A -160.6(11) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C14 C15A C16A C17A -175.0(19) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C14 C15A C20A C19A 175.1(18) . . . . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.040


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e22uh2
_database_code_depnum_ccdc_archive 'CCDC 2296244'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 P2 Ru'
_chemical_formula_sum            'C34 H38 P2 Ru'
_chemical_formula_weight         609.65

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.4141(3)
_cell_length_b                   13.33648(14)
_cell_length_c                   22.5810(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.7984(12)
_cell_angle_gamma                90
_cell_volume                     5943.81(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    52659
_cell_measurement_theta_min      3.3780
_cell_measurement_theta_max      30.1330

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.761
_exptl_crystal_size_mid          0.643
_exptl_crystal_size_min          0.397
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_T_min  0.89179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.881
_oxdiff_exptl_absorpt_empirical_full_max 1.185
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(6)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            85135
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         30.275
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8371
_reflns_number_gt                7521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+7.3888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8371
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.44624(2) 0.67772(2) 0.60589(2) 0.01266(3) Uani 1 1 d . . . . .
P1 P 0.55642(2) 0.73227(2) 0.62710(2) 0.01439(6) Uani 1 1 d . . . . .
P2 P 0.43206(2) 0.79725(2) 0.67461(2) 0.01460(6) Uani 1 1 d . . . . .
C1 C 0.50737(6) 0.88003(10) 0.69374(6) 0.0204(3) Uani 1 1 d . . . . .
H1A H 0.500865 0.936070 0.664047 0.024 Uiso 1 1 calc R U . . .
H1B H 0.512479 0.908829 0.735077 0.024 Uiso 1 1 calc R U . . .
C2 C 0.57174(7) 0.82224(10) 0.69221(6) 0.0209(3) Uani 1 1 d . . . . .
H2A H 0.588201 0.785147 0.731155 0.025 Uiso 1 1 calc R U . . .
H2B H 0.607434 0.870321 0.688529 0.025 Uiso 1 1 calc R U . . .
C3 C 0.58754(6) 0.80195(10) 0.56944(6) 0.0178(2) Uani 1 1 d . . . . .
C4 C 0.57081(7) 0.90314(10) 0.55800(7) 0.0238(3) Uani 1 1 d . . . . .
H4 H 0.546192 0.937140 0.582381 0.029 Uiso 1 1 calc R U . . .
C5 C 0.58971(8) 0.95445(12) 0.51152(7) 0.0309(3) Uani 1 1 d . . . . .
H5 H 0.577649 1.022990 0.504227 0.037 Uiso 1 1 calc R U . . .
C6 C 0.62581(8) 0.90684(13) 0.47588(7) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.638857 0.942381 0.444258 0.040 Uiso 1 1 calc R U . . .
C7 C 0.64295(8) 0.80664(13) 0.48649(7) 0.0321(3) Uani 1 1 d . . . . .
H7 H 0.668014 0.773474 0.462173 0.038 Uiso 1 1 calc R U . . .
C8 C 0.62358(7) 0.75451(11) 0.53263(6) 0.0238(3) Uani 1 1 d . . . . .
H8 H 0.635071 0.685647 0.539157 0.029 Uiso 1 1 calc R U . . .
C9 C 0.62818(7) 0.64642(11) 0.65272(6) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.69323(8) 0.68439(14) 0.67812(7) 0.0334(4) Uani 1 1 d . . . . .
H10 H 0.700083 0.754764 0.682270 0.040 Uiso 1 1 calc R U . . .
C11 C 0.74774(9) 0.61961(19) 0.69724(8) 0.0509(6) Uani 1 1 d . . . . .
H11 H 0.791821 0.645942 0.714004 0.061 Uiso 1 1 calc R U . . .
C12 C 0.73839(11) 0.51778(19) 0.69211(8) 0.0578(7) Uani 1 1 d . . . . .
H12 H 0.775778 0.473891 0.706257 0.069 Uiso 1 1 calc R U . . .
C13 C 0.67495(12) 0.47910(15) 0.66651(8) 0.0500(6) Uani 1 1 d . . . . .
H13 H 0.668703 0.408561 0.662906 0.060 Uiso 1 1 calc R U . . .
C14 C 0.61946(9) 0.54352(11) 0.64571(7) 0.0310(3) Uani 1 1 d . . . . .
H14 H 0.576012 0.516724 0.626871 0.037 Uiso 1 1 calc R U . . .
C15 C 0.36264(6) 0.88840(10) 0.65296(6) 0.0172(2) Uani 1 1 d . . . . .
C16 C 0.36559(7) 0.98035(11) 0.68306(6) 0.0245(3) Uani 1 1 d . . . . .
H16 H 0.404391 0.996680 0.714972 0.029 Uiso 1 1 calc R U . . .
C17 C 0.31239(8) 1.04822(12) 0.66685(7) 0.0297(3) Uani 1 1 d . . . . .
H17 H 0.315032 1.110651 0.687581 0.036 Uiso 1 1 calc R U . . .
C18 C 0.25539(7) 1.02501(12) 0.62042(7) 0.0286(3) Uani 1 1 d . . . . .
H18 H 0.219175 1.071643 0.609046 0.034 Uiso 1 1 calc R U . . .
C19 C 0.25160(7) 0.93350(12) 0.59077(7) 0.0257(3) Uani 1 1 d . . . . .
H19 H 0.212421 0.917147 0.559275 0.031 Uiso 1 1 calc R U . . .
C20 C 0.30482(7) 0.86533(10) 0.60683(6) 0.0205(3) Uani 1 1 d . . . . .
H20 H 0.301743 0.802714 0.586237 0.025 Uiso 1 1 calc R U . . .
C21 C 0.42089(7) 0.76011(10) 0.75004(6) 0.0200(2) Uani 1 1 d . . . . .
C22 C 0.47580(8) 0.74653(13) 0.80068(7) 0.0326(3) Uani 1 1 d . . . . .
H22 H 0.520121 0.763145 0.797769 0.039 Uiso 1 1 calc R U . . .
C23 C 0.46650(10) 0.70883(16) 0.85561(7) 0.0431(4) Uani 1 1 d . . . . .
H23 H 0.504306 0.701585 0.890027 0.052 Uiso 1 1 calc R U . . .
C24 C 0.40280(10) 0.68205(13) 0.86022(7) 0.0385(4) Uani 1 1 d . . . . .
H24 H 0.396808 0.655266 0.897461 0.046 Uiso 1 1 calc R U . . .
C25 C 0.34762(9) 0.69431(13) 0.81043(7) 0.0330(3) Uani 1 1 d . . . . .
H25 H 0.303645 0.675555 0.813320 0.040 Uiso 1 1 calc R U . . .
C26 C 0.35660(7) 0.73417(11) 0.75606(6) 0.0249(3) Uani 1 1 d . . . . .
H26 H 0.318283 0.743909 0.722408 0.030 Uiso 1 1 calc R U . . .
C27 C 0.46528(8) 0.55949(10) 0.67854(6) 0.0241(3) Uani 1 1 d . . . . .
H27A H 0.5042(9) 0.5166(14) 0.6860(8) 0.029(5) Uiso 1 1 d . . . . .
H27B H 0.4592(9) 0.5874(13) 0.7142(8) 0.027(4) Uiso 1 1 d . . . . .
C28 C 0.40824(8) 0.53503(10) 0.63042(6) 0.0233(3) Uani 1 1 d . . . . .
C29 C 0.35255(7) 0.60203(11) 0.61824(7) 0.0236(3) Uani 1 1 d . . . . .
H29A H 0.3390(9) 0.6334(13) 0.6511(8) 0.027(4) Uiso 1 1 d . . . . .
H29B H 0.3156(9) 0.5895(13) 0.5850(8) 0.029(4) Uiso 1 1 d . . . . .
C30 C 0.40748(10) 0.44106(11) 0.59277(8) 0.0355(4) Uani 1 1 d . . . . .
H30A H 0.378805 0.451860 0.551293 0.053 Uiso 1 1 calc R U . . .
H30B H 0.389408 0.385151 0.611918 0.053 Uiso 1 1 calc R U . . .
H30C H 0.453720 0.425264 0.590690 0.053 Uiso 1 1 calc R U . . .
C31 C 0.41759(7) 0.78182(10) 0.52701(6) 0.0173(2) Uani 1 1 d . . . . .
H31A H 0.3795(8) 0.8256(12) 0.5220(7) 0.020(4) Uiso 1 1 d . . . . .
H31B H 0.4564(8) 0.8121(12) 0.5226(7) 0.019(4) Uiso 1 1 d . . . . .
C32 C 0.40469(6) 0.68177(10) 0.50682(6) 0.0186(2) Uani 1 1 d . . . . .
C33 C 0.46039(7) 0.61473(11) 0.51702(6) 0.0209(3) Uani 1 1 d . . . . .
H33A H 0.5033(10) 0.6381(14) 0.5125(8) 0.031(5) Uiso 1 1 d . . . . .
H33B H 0.4508(9) 0.5460(14) 0.5074(8) 0.028(4) Uiso 1 1 d . . . . .
C34 C 0.33350(7) 0.64943(13) 0.47618(7) 0.0291(3) Uani 1 1 d . . . . .
H34A H 0.324106 0.662077 0.432054 0.044 Uiso 1 1 calc R U . . .
H34B H 0.301507 0.687462 0.493226 0.044 Uiso 1 1 calc R U . . .
H34C H 0.328501 0.577670 0.483296 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru C28 2.1794(13) . ?
Ru C32 2.1811(12) . ?
Ru C31 2.2158(12) . ?
Ru C27 2.2367(13) . ?
Ru C29 2.2422(13) . ?
Ru C33 2.2610(13) . ?
Ru P2 2.2941(3) . ?
Ru P1 2.2951(3) . ?
P1 C9 1.8327(13) . ?
P1 C3 1.8398(13) . ?
P1 C2 1.8612(13) . ?
P2 C15 1.8362(13) . ?
P2 C21 1.8430(13) . ?
P2 C1 1.8520(13) . ?
C1 C2 1.5313(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.3946(19) . ?
C3 C4 1.3999(18) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.388(2) . ?
C9 C10 1.400(2) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.3946(18) . ?
C15 C16 1.3958(19) . ?
C16 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3919(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3936(19) . ?
C21 C26 1.397(2) . ?
C22 C23 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.413(2) . ?
C27 H27A 0.959(18) . ?
C27 H27B 0.924(18) . ?
C28 C29 1.417(2) . ?
C28 C30 1.512(2) . ?
C29 H29A 0.951(18) . ?
C29 H29B 0.933(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.4129(19) . ?
C31 H31A 0.956(16) . ?
C31 H31B 0.917(17) . ?
C32 C33 1.4182(19) . ?
C32 C34 1.5045(18) . ?
C33 H33A 0.960(19) . ?
C33 H33B 0.951(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C28 Ru C32 102.24(5) . . ?
C28 Ru C31 135.52(5) . . ?
C32 Ru C31 37.48(5) . . ?
C28 Ru C27 37.29(5) . . ?
C32 Ru C27 135.97(5) . . ?
C31 Ru C27 172.76(5) . . ?
C28 Ru C29 37.34(5) . . ?
C32 Ru C29 91.04(5) . . ?
C31 Ru C29 108.89(5) . . ?
C27 Ru C29 65.50(6) . . ?
C28 Ru C33 92.05(5) . . ?
C32 Ru C33 37.18(5) . . ?
C31 Ru C33 65.59(5) . . ?
C27 Ru C33 110.58(5) . . ?
C29 Ru C33 104.45(5) . . ?
C28 Ru P2 108.67(4) . . ?
C32 Ru P2 126.40(4) . . ?
C31 Ru P2 93.17(4) . . ?
C27 Ru P2 91.26(4) . . ?
C29 Ru P2 88.26(4) . . ?
C33 Ru P2 157.72(4) . . ?
C28 Ru P1 128.12(4) . . ?
C32 Ru P1 108.05(4) . . ?
C31 Ru P1 90.72(4) . . ?
C27 Ru P1 95.33(4) . . ?
C29 Ru P1 159.78(4) . . ?
C33 Ru P1 87.85(4) . . ?
P2 Ru P1 85.684(12) . . ?
C9 P1 C3 98.41(6) . . ?
C9 P1 C2 101.18(6) . . ?
C3 P1 C2 102.40(6) . . ?
C9 P1 Ru 121.97(5) . . ?
C3 P1 Ru 120.64(4) . . ?
C2 P1 Ru 109.10(4) . . ?
C15 P2 C21 98.90(6) . . ?
C15 P2 C1 101.87(6) . . ?
C21 P2 C1 103.66(6) . . ?
C15 P2 Ru 120.14(4) . . ?
C21 P2 Ru 120.34(4) . . ?
C1 P2 Ru 109.35(4) . . ?
C2 C1 P2 111.14(9) . . ?
C2 C1 H1A 109.4 . . ?
P2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P1 111.73(9) . . ?
C1 C2 H2A 109.3 . . ?
P1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
P1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 117.93(12) . . ?
C8 C3 P1 121.52(10) . . ?
C4 C3 P1 120.36(10) . . ?
C5 C4 C3 120.87(14) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.55(15) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.49(14) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.24(15) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.91(14) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C14 C9 C10 119.02(14) . . ?
C14 C9 P1 120.86(12) . . ?
C10 C9 P1 120.09(12) . . ?
C11 C10 C9 120.24(18) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.12(16) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.23(19) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.88(18) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C20 C15 C16 118.73(12) . . ?
C20 C15 P2 120.08(10) . . ?
C16 C15 P2 121.17(10) . . ?
C17 C16 C15 120.69(13) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.13(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.64(13) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.41(13) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.39(13) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 117.82(13) . . ?
C22 C21 P2 121.99(11) . . ?
C26 C21 P2 119.84(10) . . ?
C21 C22 C23 120.84(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.37(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.77(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.90(16) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.26(14) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C28 C27 Ru 69.15(7) . . ?
C28 C27 H27A 118.7(11) . . ?
Ru C27 H27A 122.0(11) . . ?
C28 C27 H27B 119.7(11) . . ?
Ru C27 H27B 108.6(11) . . ?
H27A C27 H27B 112.1(15) . . ?
C27 C28 C29 117.81(13) . . ?
C27 C28 C30 120.78(14) . . ?
C29 C28 C30 121.40(14) . . ?
C27 C28 Ru 73.56(8) . . ?
C29 C28 Ru 73.74(8) . . ?
C30 C28 Ru 122.26(10) . . ?
C28 C29 Ru 68.92(8) . . ?
C28 C29 H29A 120.3(11) . . ?
Ru C29 H29A 109.0(11) . . ?
C28 C29 H29B 119.2(11) . . ?
Ru C29 H29B 121.4(11) . . ?
H29A C29 H29B 111.7(15) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Ru 69.93(7) . . ?
C32 C31 H31A 117.4(10) . . ?
Ru C31 H31A 121.2(10) . . ?
C32 C31 H31B 118.4(10) . . ?
Ru C31 H31B 107.8(10) . . ?
H31A C31 H31B 114.6(14) . . ?
C31 C32 C33 117.86(12) . . ?
C31 C32 C34 119.85(12) . . ?
C33 C32 C34 122.29(13) . . ?
C31 C32 Ru 72.59(7) . . ?
C33 C32 Ru 74.47(7) . . ?
C34 C32 Ru 122.78(9) . . ?
C32 C33 Ru 68.35(7) . . ?
C32 C33 H33A 119.6(11) . . ?
Ru C33 H33A 107.5(11) . . ?
C32 C33 H33B 117.5(11) . . ?
Ru C33 H33B 119.7(10) . . ?
H33A C33 H33B 115.4(15) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
C15 P2 C1 C2 -160.70(9) . . . . ?
C21 P2 C1 C2 96.96(10) . . . . ?
Ru P2 C1 C2 -32.56(10) . . . . ?
P2 C1 C2 P1 39.97(12) . . . . ?
C9 P1 C2 C1 -160.09(10) . . . . ?
C3 P1 C2 C1 98.60(10) . . . . ?
Ru P1 C2 C1 -30.33(11) . . . . ?
C9 P1 C3 C8 37.10(12) . . . . ?
C2 P1 C3 C8 140.58(11) . . . . ?
Ru P1 C3 C8 -98.11(11) . . . . ?
C9 P1 C3 C4 -148.05(11) . . . . ?
C2 P1 C3 C4 -44.57(12) . . . . ?
Ru P1 C3 C4 76.73(11) . . . . ?
C8 C3 C4 C5 -0.1(2) . . . . ?
P1 C3 C4 C5 -175.15(11) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C7 C8 C3 -0.8(2) . . . . ?
C4 C3 C8 C7 0.8(2) . . . . ?
P1 C3 C8 C7 175.72(11) . . . . ?
C3 P1 C9 C14 -118.19(12) . . . . ?
C2 P1 C9 C14 137.31(12) . . . . ?
Ru P1 C9 C14 16.20(14) . . . . ?
C3 P1 C9 C10 59.91(12) . . . . ?
C2 P1 C9 C10 -44.59(13) . . . . ?
Ru P1 C9 C10 -165.70(10) . . . . ?
C14 C9 C10 C11 -1.5(2) . . . . ?
P1 C9 C10 C11 -179.64(13) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C10 C9 C14 C13 2.8(2) . . . . ?
P1 C9 C14 C13 -179.04(11) . . . . ?
C12 C13 C14 C9 -2.0(2) . . . . ?
C21 P2 C15 C20 -108.59(11) . . . . ?
C1 P2 C15 C20 145.32(11) . . . . ?
Ru P2 C15 C20 24.42(12) . . . . ?
C21 P2 C15 C16 69.66(12) . . . . ?
C1 P2 C15 C16 -36.43(12) . . . . ?
Ru P2 C15 C16 -157.33(9) . . . . ?
C20 C15 C16 C17 -0.9(2) . . . . ?
P2 C15 C16 C17 -179.15(11) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C18 C19 C20 C15 0.0(2) . . . . ?
C16 C15 C20 C19 0.8(2) . . . . ?
P2 C15 C20 C19 179.09(10) . . . . ?
C15 P2 C21 C22 -138.44(13) . . . . ?
C1 P2 C21 C22 -33.82(14) . . . . ?
Ru P2 C21 C22 88.68(13) . . . . ?
C15 P2 C21 C26 48.53(12) . . . . ?
C1 P2 C21 C26 153.15(11) . . . . ?
Ru P2 C21 C26 -84.35(12) . . . . ?
C26 C21 C22 C23 -0.4(2) . . . . ?
P2 C21 C22 C23 -173.57(14) . . . . ?
C21 C22 C23 C24 1.6(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C21 1.6(2) . . . . ?
C22 C21 C26 C25 -1.2(2) . . . . ?
P2 C21 C26 C25 172.16(12) . . . . ?
Ru C27 C28 C29 -60.94(11) . . . . ?
Ru C27 C28 C30 118.17(13) . . . . ?
C27 C28 C29 Ru 60.84(11) . . . . ?
C30 C28 C29 Ru -118.26(13) . . . . ?
Ru C31 C32 C33 -61.11(10) . . . . ?
Ru C31 C32 C34 118.31(12) . . . . ?
C31 C32 C33 Ru 60.12(10) . . . . ?
C34 C32 C33 Ru -119.28(12) . . . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.058


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e18uh6
_database_code_depnum_ccdc_archive 'CCDC 2296250'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H52 O6 P2 Ru'
_chemical_formula_sum            'C41 H52 O6 P2 Ru'
_chemical_formula_weight         803.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   11.0204(3)
_cell_length_b                   20.0420(5)
_cell_length_c                   18.3864(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.977(3)
_cell_angle_gamma                90
_cell_volume                     4021.72(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12222
_cell_measurement_theta_min      3.6950
_cell_measurement_theta_max      26.3050

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    0.513
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_T_min  0.96294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.914
_oxdiff_exptl_absorpt_empirical_full_max 1.111
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            65193
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.248
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8217
_reflns_number_gt                6256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/1 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
two t-bu groups show rotational disorder in the ratio 47:53 and 63:37.
One hydrogen atom could be found sandwiched in between two COO groups and 
could be refined as partially occupied H-atoms attached to both 
groups in the same ratio as the one disordered t-Bu group which is close by.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+2.4094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8217
_refine_ls_number_parameters     520
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.52727(2) 0.63711(2) 0.29623(2) 0.01715(6) Uani 1 1 d . . . . .
P1 P 0.61945(6) 0.59629(3) 0.40281(3) 0.01915(14) Uani 1 1 d . . . . .
P2 P 0.36105(6) 0.64020(3) 0.35190(3) 0.02007(14) Uani 1 1 d . . . . .
O1 O 0.47770(15) 0.55299(8) 0.23049(9) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.42785(15) 0.65044(8) 0.18213(9) 0.0221(4) Uani 1 1 d . . . . .
O3 O 0.68827(14) 0.63702(8) 0.24076(9) 0.0230(4) Uani 1 1 d . . . . .
O4 O 0.65992(17) 0.72738(9) 0.16864(10) 0.0301(4) Uani 1 1 d D . . . .
H4 H 0.616(4) 0.743(3) 0.200(2) 0.051(17) Uiso 0.64(2) 1 d D . P A 1
H6 H 0.578(7) 0.766(3) 0.219(4) 0.03(2) Uiso 0.36(2) 1 d D . P A 2
O5 O 0.56527(14) 0.73027(8) 0.34619(9) 0.0209(4) Uani 1 1 d . . . . .
O6 O 0.54787(19) 0.79521(9) 0.24648(10) 0.0340(5) Uani 1 1 d D . . . .
C1 C 0.5049(2) 0.58505(12) 0.46630(13) 0.0231(6) Uani 1 1 d . . . . .
H1A H 0.464592 0.541025 0.458046 0.028 Uiso 1 1 calc R U . . .
H1B H 0.545327 0.587063 0.517810 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4100(2) 0.64075(12) 0.45185(13) 0.0230(5) Uani 1 1 d . . . . .
H2A H 0.446635 0.684351 0.467840 0.028 Uiso 1 1 calc R U . . .
H2B H 0.339505 0.632178 0.478553 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4270(2) 0.58771(12) 0.17670(14) 0.0230(6) Uani 1 1 d . . . . .
C4 C 0.3612(3) 0.55346(13) 0.10896(15) 0.0350(7) Uani 1 1 d . . . . .
C5 C 0.3738(12) 0.4788(4) 0.1139(6) 0.048(2) Uani 0.64(2) 1 d . . P A 1
H5A H 0.328607 0.458389 0.069807 0.071 Uiso 0.64(2) 1 calc R U P A 1
H5B H 0.340448 0.462775 0.157415 0.071 Uiso 0.64(2) 1 calc R U P A 1
H5C H 0.460569 0.466607 0.117662 0.071 Uiso 0.64(2) 1 calc R U P A 1
C6 C 0.2164(10) 0.5667(5) 0.1153(6) 0.045(2) Uani 0.64(2) 1 d . . P A 1
H6A H 0.165269 0.544443 0.074615 0.067 Uiso 0.64(2) 1 calc R U P A 1
H6B H 0.199892 0.614797 0.113164 0.067 Uiso 0.64(2) 1 calc R U P A 1
H6C H 0.197281 0.548901 0.162079 0.067 Uiso 0.64(2) 1 calc R U P A 1
C5A C 0.439(3) 0.4851(8) 0.0994(10) 0.064(6) Uani 0.36(2) 1 d . . P A 2
H5D H 0.406215 0.462880 0.053390 0.097 Uiso 0.36(2) 1 calc R U P A 2
H5E H 0.433075 0.455110 0.140770 0.097 Uiso 0.36(2) 1 calc R U P A 2
H5F H 0.525595 0.496453 0.098178 0.097 Uiso 0.36(2) 1 calc R U P A 2
C6A C 0.245(2) 0.5455(19) 0.1096(14) 0.126(12) Uani 0.36(2) 1 d . . P A 2
H6D H 0.206562 0.529446 0.061440 0.189 Uiso 0.36(2) 1 calc R U P A 2
H6E H 0.207848 0.588300 0.120366 0.189 Uiso 0.36(2) 1 calc R U P A 2
H6F H 0.231401 0.512912 0.147373 0.189 Uiso 0.36(2) 1 calc R U P A 2
C7 C 0.3906(3) 0.58787(18) 0.04074(16) 0.0582(10) Uani 1 1 d . . . . .
H7A H 0.477601 0.581663 0.036557 0.087 Uiso 0.64(2) 1 calc R U P A 1
H7B H 0.372866 0.635624 0.043693 0.087 Uiso 0.64(2) 1 calc R U P A 1
H7C H 0.340584 0.568704 -0.002439 0.087 Uiso 0.64(2) 1 calc R U P A 1
H7D H 0.479471 0.587529 0.040380 0.087 Uiso 0.36(2) 1 calc R U P A 2
H7E H 0.361430 0.634074 0.040167 0.087 Uiso 0.36(2) 1 calc R U P A 2
H7F H 0.350150 0.564389 -0.002736 0.087 Uiso 0.36(2) 1 calc R U P A 2
C8 C 0.7117(2) 0.67181(13) 0.18871(14) 0.0248(6) Uani 1 1 d . . . . .
C9 C 0.8097(3) 0.64842(15) 0.14355(16) 0.0350(7) Uani 1 1 d . . . . .
C10 C 0.9130(8) 0.6154(6) 0.1943(5) 0.080(5) Uani 0.475(10) 1 d . . P B 1
H10A H 0.880434 0.577639 0.219364 0.121 Uiso 0.475(10) 1 calc R U P B 1
H10B H 0.949485 0.647885 0.230829 0.121 Uiso 0.475(10) 1 calc R U P B 1
H10C H 0.975629 0.599508 0.165519 0.121 Uiso 0.475(10) 1 calc R U P B 1
C11 C 0.8697(9) 0.7119(5) 0.1111(6) 0.071(4) Uani 0.475(10) 1 d . . P B 1
H11A H 0.899743 0.742489 0.151130 0.107 Uiso 0.475(10) 1 calc R U P B 1
H11B H 0.808116 0.734652 0.076093 0.107 Uiso 0.475(10) 1 calc R U P B 1
H11C H 0.938154 0.697763 0.085921 0.107 Uiso 0.475(10) 1 calc R U P B 1
C12 C 0.7512(8) 0.6072(7) 0.0844(6) 0.091(6) Uani 0.475(10) 1 d . . P B 1
H12A H 0.716352 0.567499 0.104875 0.137 Uiso 0.475(10) 1 calc R U P B 1
H12B H 0.811746 0.593449 0.053065 0.137 Uiso 0.475(10) 1 calc R U P B 1
H12C H 0.685667 0.632535 0.055223 0.137 Uiso 0.475(10) 1 calc R U P B 1
C10A C 0.9235(7) 0.6820(6) 0.1719(6) 0.089(5) Uani 0.525(10) 1 d . . P B 2
H10D H 0.946473 0.670405 0.223771 0.134 Uiso 0.525(10) 1 calc R U P B 2
H10E H 0.912171 0.730358 0.167156 0.134 Uiso 0.525(10) 1 calc R U P B 2
H10F H 0.988401 0.667783 0.143903 0.134 Uiso 0.525(10) 1 calc R U P B 2
C11A C 0.7715(8) 0.6670(6) 0.0629(4) 0.075(4) Uani 0.525(10) 1 d . . P B 2
H11D H 0.761904 0.715477 0.058448 0.112 Uiso 0.525(10) 1 calc R U P B 2
H11E H 0.693538 0.645229 0.044665 0.112 Uiso 0.525(10) 1 calc R U P B 2
H11F H 0.834595 0.652093 0.033827 0.112 Uiso 0.525(10) 1 calc R U P B 2
C12A C 0.8221(10) 0.5714(4) 0.1481(6) 0.085(5) Uani 0.525(10) 1 d . . P B 2
H12D H 0.840893 0.557822 0.199599 0.127 Uiso 0.525(10) 1 calc R U P B 2
H12E H 0.888208 0.556921 0.121157 0.127 Uiso 0.525(10) 1 calc R U P B 2
H12F H 0.744859 0.550777 0.126286 0.127 Uiso 0.525(10) 1 calc R U P B 2
C13 C 0.5606(2) 0.78609(12) 0.31518(14) 0.0236(6) Uani 1 1 d . . . . .
C14 C 0.5722(2) 0.84777(12) 0.36447(15) 0.0280(6) Uani 1 1 d . . . . .
C15 C 0.5812(3) 0.82846(15) 0.44485(16) 0.0510(9) Uani 1 1 d . . . . .
H15A H 0.585536 0.868873 0.475100 0.076 Uiso 1 1 calc R U . . .
H15B H 0.655100 0.801589 0.458712 0.076 Uiso 1 1 calc R U . . .
H15C H 0.508834 0.802436 0.452646 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6866(4) 0.88521(19) 0.3507(2) 0.0746(13) Uani 1 1 d . . . . .
H16A H 0.758077 0.855915 0.361442 0.112 Uiso 1 1 calc R U . . .
H16B H 0.697516 0.924538 0.382636 0.112 Uiso 1 1 calc R U . . .
H16C H 0.678154 0.899326 0.299243 0.112 Uiso 1 1 calc R U . . .
C17 C 0.4593(3) 0.89130(17) 0.3450(2) 0.0673(12) Uani 1 1 d . . . . .
H17A H 0.464031 0.929745 0.378210 0.101 Uiso 1 1 calc R U . . .
H17B H 0.385647 0.865253 0.350031 0.101 Uiso 1 1 calc R U . . .
H17C H 0.455457 0.906936 0.294240 0.101 Uiso 1 1 calc R U . . .
C18 C 0.6956(2) 0.51517(12) 0.40276(14) 0.0214(5) Uani 1 1 d . . . . .
C19 C 0.6616(3) 0.47109(13) 0.34530(15) 0.0313(6) Uani 1 1 d . . . . .
H19 H 0.600322 0.483607 0.306125 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7165(3) 0.40897(14) 0.34480(16) 0.0376(7) Uani 1 1 d . . . . .
H20 H 0.690506 0.378703 0.305993 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8081(2) 0.39047(13) 0.39963(15) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.846471 0.348137 0.398305 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8433(2) 0.43393(12) 0.45630(15) 0.0284(6) Uani 1 1 d . . . . .
H22 H 0.906588 0.421625 0.494377 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7872(2) 0.49563(12) 0.45841(14) 0.0257(6) Uani 1 1 d . . . . .
H23 H 0.811552 0.524932 0.498384 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7389(2) 0.64860(11) 0.45288(14) 0.0229(6) Uani 1 1 d . . . . .
C25 C 0.7429(3) 0.66784(14) 0.52532(16) 0.0393(7) Uani 1 1 d . . . . .
H25 H 0.678837 0.654664 0.551922 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8389(3) 0.70612(15) 0.55983(17) 0.0468(8) Uani 1 1 d . . . . .
H26 H 0.840636 0.718651 0.609795 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9302(3) 0.72561(14) 0.52236(18) 0.0410(8) Uani 1 1 d . . . . .
H27 H 0.996281 0.751594 0.546024 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9270(3) 0.70766(15) 0.4498(2) 0.0478(9) Uani 1 1 d . . . . .
H28 H 0.990944 0.721452 0.423408 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8314(2) 0.66971(14) 0.41516(17) 0.0353(7) Uani 1 1 d . . . . .
H29 H 0.829449 0.658093 0.364917 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2510(2) 0.57115(12) 0.34207(13) 0.0228(6) Uani 1 1 d . . . . .
C31 C 0.2918(2) 0.50668(12) 0.33121(14) 0.0274(6) Uani 1 1 d . . . . .
H31 H 0.374784 0.499472 0.324583 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2130(3) 0.45321(14) 0.32999(15) 0.0348(7) Uani 1 1 d . . . . .
H32 H 0.242228 0.409478 0.322628 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0927(3) 0.46244(15) 0.33929(16) 0.0375(7) Uani 1 1 d . . . . .
H33 H 0.039412 0.425203 0.339439 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0497(3) 0.52602(15) 0.34842(16) 0.0377(7) Uani 1 1 d . . . . .
H34 H -0.033972 0.532735 0.353678 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1285(2) 0.58042(14) 0.34994(14) 0.0301(6) Uani 1 1 d . . . . .
H35 H 0.098415 0.624135 0.356396 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2646(2) 0.71369(12) 0.33187(15) 0.0248(6) Uani 1 1 d . . . . .
C37 C 0.2218(3) 0.75197(13) 0.38588(16) 0.0349(7) Uani 1 1 d . . . . .
H37 H 0.244123 0.740825 0.436186 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1464(3) 0.80663(15) 0.36649(18) 0.0441(8) Uani 1 1 d . . . . .
H38 H 0.118069 0.832917 0.403712 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1126(3) 0.82282(14) 0.29407(19) 0.0423(8) Uani 1 1 d . . . . .
H39 H 0.059745 0.859639 0.281087 0.051 Uiso 1 1 calc R U . . .
C40 C 0.1554(3) 0.78570(14) 0.24055(17) 0.0381(7) Uani 1 1 d . . . . .
H40 H 0.132781 0.797238 0.190387 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2316(2) 0.73139(13) 0.25884(16) 0.0310(6) Uani 1 1 d . . . . .
H41 H 0.261267 0.706219 0.221226 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru O5 2.0972(16) . ?
Ru O1 2.1021(16) . ?
Ru O3 2.1657(16) . ?
Ru P2 2.2198(6) . ?
Ru P1 2.2336(7) . ?
Ru O2 2.2438(16) . ?
Ru C3 2.522(2) . ?
P1 C24 1.828(3) . ?
P1 C18 1.830(2) . ?
P1 C1 1.848(2) . ?
P2 C36 1.824(3) . ?
P2 C30 1.832(2) . ?
P2 C2 1.842(2) . ?
O1 C3 1.273(3) . ?
O2 C3 1.261(3) . ?
O3 C8 1.240(3) . ?
O4 C8 1.282(3) . ?
O4 H4 0.858(19) . ?
O5 C13 1.254(3) . ?
O6 C13 1.265(3) . ?
O6 H6 0.86(2) . ?
C1 C2 1.527(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(3) . ?
C4 C6A 1.30(2) . ?
C4 C5 1.504(9) . ?
C4 C7 1.506(4) . ?
C4 C6 1.639(11) . ?
C4 C5A 1.641(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5A H5D 0.9800 . ?
C5A H5E 0.9800 . ?
C5A H5F 0.9800 . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C7 H7F 0.9800 . ?
C8 C9 1.525(4) . ?
C9 C12 1.445(9) . ?
C9 C10A 1.454(8) . ?
C9 C10 1.519(8) . ?
C9 C11A 1.531(8) . ?
C9 C12A 1.551(8) . ?
C9 C11 1.588(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 C14 1.528(3) . ?
C14 C15 1.518(4) . ?
C14 C16 1.519(4) . ?
C14 C17 1.521(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.388(3) . ?
C18 C23 1.390(3) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.377(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.353(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.390(3) . ?
C30 C31 1.392(3) . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.388(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.392(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?

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
O5 Ru O1 170.42(6) . . ?
O5 Ru O3 94.60(6) . . ?
O1 Ru O3 83.86(6) . . ?
O5 Ru P2 84.29(5) . . ?
O1 Ru P2 97.02(5) . . ?
O3 Ru P2 178.33(5) . . ?
O5 Ru P1 84.43(5) . . ?
O1 Ru P1 105.13(5) . . ?
O3 Ru P1 96.33(5) . . ?
P2 Ru P1 84.81(2) . . ?
O5 Ru O2 110.21(6) . . ?
O1 Ru O2 60.24(6) . . ?
O3 Ru O2 83.43(6) . . ?
P2 Ru O2 95.78(5) . . ?
P1 Ru O2 165.35(4) . . ?
O5 Ru C3 140.18(7) . . ?
O1 Ru C3 30.27(7) . . ?
O3 Ru C3 82.99(7) . . ?
P2 Ru C3 97.05(6) . . ?
P1 Ru C3 135.38(6) . . ?
O2 Ru C3 29.97(7) . . ?
C24 P1 C18 102.22(11) . . ?
C24 P1 C1 105.01(12) . . ?
C18 P1 C1 104.22(11) . . ?
C24 P1 Ru 116.08(8) . . ?
C18 P1 Ru 118.54(8) . . ?
C1 P1 Ru 109.35(8) . . ?
C36 P2 C30 103.34(11) . . ?
C36 P2 C2 106.17(12) . . ?
C30 P2 C2 101.60(11) . . ?
C36 P2 Ru 115.12(8) . . ?
C30 P2 Ru 120.71(8) . . ?
C2 P2 Ru 108.30(8) . . ?
C3 O1 Ru 93.40(14) . . ?
C3 O2 Ru 87.30(14) . . ?
C8 O3 Ru 129.43(16) . . ?
C8 O4 H4 114(4) . . ?
C13 O5 Ru 127.03(16) . . ?
C13 O6 H6 119(5) . . ?
C2 C1 P1 108.19(16) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P2 105.53(16) . . ?
C1 C2 H2A 110.6 . . ?
P2 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
P2 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
O2 C3 O1 119.0(2) . . ?
O2 C3 C4 120.9(2) . . ?
O1 C3 C4 119.9(2) . . ?
O2 C3 Ru 62.73(12) . . ?
O1 C3 Ru 56.32(12) . . ?
C4 C3 Ru 174.81(18) . . ?
C6A C4 C7 113.1(14) . . ?
C5 C4 C7 118.5(5) . . ?
C6A C4 C3 114.2(11) . . ?
C5 C4 C3 111.8(4) . . ?
C7 C4 C3 110.1(2) . . ?
C5 C4 C6 103.9(6) . . ?
C7 C4 C6 108.1(4) . . ?
C3 C4 C6 103.1(4) . . ?
C6A C4 C5A 115.8(13) . . ?
C7 C4 C5A 96.6(10) . . ?
C3 C4 C5A 105.6(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5A H5D 109.5 . . ?
C4 C5A H5E 109.5 . . ?
H5D C5A H5E 109.5 . . ?
C4 C5A H5F 109.5 . . ?
H5D C5A H5F 109.5 . . ?
H5E C5A H5F 109.5 . . ?
C4 C6A H6D 109.5 . . ?
C4 C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C4 C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C7 H7D 109.5 . . ?
C4 C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C4 C7 H7F 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 109.5 . . ?
O3 C8 O4 125.3(2) . . ?
O3 C8 C9 119.1(2) . . ?
O4 C8 C9 115.5(2) . . ?
C12 C9 C10 115.6(7) . . ?
C12 C9 C8 108.0(4) . . ?
C10A C9 C8 107.6(4) . . ?
C10 C9 C8 109.0(4) . . ?
C10A C9 C11A 110.1(6) . . ?
C8 C9 C11A 109.4(3) . . ?
C10A C9 C12A 112.1(6) . . ?
C8 C9 C12A 109.9(3) . . ?
C11A C9 C12A 107.7(6) . . ?
C12 C9 C11 110.0(7) . . ?
C10 C9 C11 105.3(6) . . ?
C8 C9 C11 108.8(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O5 C13 O6 125.1(2) . . ?
O5 C13 C14 117.2(2) . . ?
O6 C13 C14 117.7(2) . . ?
C15 C14 C16 110.1(3) . . ?
C15 C14 C17 108.5(3) . . ?
C16 C14 C17 110.4(3) . . ?
C15 C14 C13 111.1(2) . . ?
C16 C14 C13 107.7(2) . . ?
C17 C14 C13 109.0(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.2(2) . . ?
C19 C18 P1 119.37(19) . . ?
C23 C18 P1 122.43(19) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C29 C24 C25 118.2(2) . . ?
C29 C24 P1 117.0(2) . . ?
C25 C24 P1 124.7(2) . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.5(3) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C35 C30 C31 118.5(2) . . ?
C35 C30 P2 121.9(2) . . ?
C31 C30 P2 119.52(19) . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.4(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 118.8(2) . . ?
C41 C36 P2 118.0(2) . . ?
C37 C36 P2 123.2(2) . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?

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
C24 P1 C1 C2 90.95(18) . . . . ?
C18 P1 C1 C2 -161.96(17) . . . . ?
Ru P1 C1 C2 -34.26(18) . . . . ?
P1 C1 C2 P2 50.53(18) . . . . ?
C36 P2 C2 C1 -172.07(16) . . . . ?
C30 P2 C2 C1 80.19(17) . . . . ?
Ru P2 C2 C1 -47.91(17) . . . . ?
Ru O2 C3 O1 -1.1(2) . . . . ?
Ru O2 C3 C4 175.8(2) . . . . ?
Ru O1 C3 O2 1.2(2) . . . . ?
Ru O1 C3 C4 -175.7(2) . . . . ?
O2 C3 C4 C6A -83.2(19) . . . . ?
O1 C3 C4 C6A 93.7(19) . . . . ?
O2 C3 C4 C5 179.1(6) . . . . ?
O1 C3 C4 C5 -4.0(7) . . . . ?
O2 C3 C4 C7 45.2(4) . . . . ?
O1 C3 C4 C7 -137.9(3) . . . . ?
O2 C3 C4 C6 -69.9(4) . . . . ?
O1 C3 C4 C6 107.0(4) . . . . ?
O2 C3 C4 C5A 148.5(12) . . . . ?
O1 C3 C4 C5A -34.6(12) . . . . ?
Ru O3 C8 O4 19.6(4) . . . . ?
Ru O3 C8 C9 -160.53(18) . . . . ?
O3 C8 C9 C12 89.2(7) . . . . ?
O4 C8 C9 C12 -90.8(7) . . . . ?
O3 C8 C9 C10A -96.7(6) . . . . ?
O4 C8 C9 C10A 83.2(6) . . . . ?
O3 C8 C9 C10 -37.1(7) . . . . ?
O4 C8 C9 C10 142.8(6) . . . . ?
O3 C8 C9 C11A 143.7(5) . . . . ?
O4 C8 C9 C11A -36.4(6) . . . . ?
O3 C8 C9 C12A 25.6(6) . . . . ?
O4 C8 C9 C12A -154.5(6) . . . . ?
O3 C8 C9 C11 -151.4(5) . . . . ?
O4 C8 C9 C11 28.5(6) . . . . ?
Ru O5 C13 O6 -10.2(4) . . . . ?
Ru O5 C13 C14 170.38(16) . . . . ?
O5 C13 C14 C15 -2.9(3) . . . . ?
O6 C13 C14 C15 177.6(3) . . . . ?
O5 C13 C14 C16 117.8(3) . . . . ?
O6 C13 C14 C16 -61.7(3) . . . . ?
O5 C13 C14 C17 -122.4(3) . . . . ?
O6 C13 C14 C17 58.1(3) . . . . ?
C24 P1 C18 C19 -150.8(2) . . . . ?
C1 P1 C18 C19 100.0(2) . . . . ?
Ru P1 C18 C19 -21.8(2) . . . . ?
C24 P1 C18 C23 29.1(2) . . . . ?
C1 P1 C18 C23 -80.1(2) . . . . ?
Ru P1 C18 C23 158.14(18) . . . . ?
C23 C18 C19 C20 1.2(4) . . . . ?
P1 C18 C19 C20 -178.9(2) . . . . ?
C18 C19 C20 C21 -2.1(4) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
P1 C18 C23 C22 -179.63(19) . . . . ?
C18 P1 C24 C29 77.1(2) . . . . ?
C1 P1 C24 C29 -174.4(2) . . . . ?
Ru P1 C24 C29 -53.5(2) . . . . ?
C18 P1 C24 C25 -102.6(2) . . . . ?
C1 P1 C24 C25 6.0(3) . . . . ?
Ru P1 C24 C25 126.9(2) . . . . ?
C29 C24 C25 C26 -1.5(4) . . . . ?
P1 C24 C25 C26 178.1(2) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C25 C24 C29 C28 1.7(4) . . . . ?
P1 C24 C29 C28 -178.0(2) . . . . ?
C27 C28 C29 C24 -0.8(5) . . . . ?
C36 P2 C30 C35 -23.8(2) . . . . ?
C2 P2 C30 C35 86.1(2) . . . . ?
Ru P2 C30 C35 -154.24(18) . . . . ?
C36 P2 C30 C31 160.5(2) . . . . ?
C2 P2 C30 C31 -89.6(2) . . . . ?
Ru P2 C30 C31 30.1(2) . . . . ?
C35 C30 C31 C32 -1.5(4) . . . . ?
P2 C30 C31 C32 174.4(2) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C31 C30 C35 C34 1.3(4) . . . . ?
P2 C30 C35 C34 -174.4(2) . . . . ?
C33 C34 C35 C30 0.2(4) . . . . ?
C30 P2 C36 C41 -83.9(2) . . . . ?
C2 P2 C36 C41 169.6(2) . . . . ?
Ru P2 C36 C41 49.8(2) . . . . ?
C30 P2 C36 C37 95.3(2) . . . . ?
C2 P2 C36 C37 -11.2(3) . . . . ?
Ru P2 C36 C37 -131.0(2) . . . . ?
C41 C36 C37 C38 0.6(4) . . . . ?
P2 C36 C37 C38 -178.6(2) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C38 C39 C40 -1.3(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C36 0.5(4) . . . . ?
C37 C36 C41 C40 -1.1(4) . . . . ?
P2 C36 C41 C40 178.1(2) . . . . ?

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
_geom_hbond_publ_flag
O4 H4 O6 0.858(19) 1.60(3) 2.431(3) 161(6) . yes
O6 H6 O4 0.86(2) 1.59(3) 2.431(3) 165(8) . yes

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.067


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e23uh8
_database_code_depnum_ccdc_archive 'CCDC 2296248'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H50 F12 O9 P4 Ru2, C H2 Cl2'
_chemical_formula_sum            'C61 H52 Cl2 F12 O9 P4 Ru2'
_chemical_formula_weight         1553.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.9752(7)
_cell_length_b                   19.5957(8)
_cell_length_c                   16.0602(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.739(5)
_cell_angle_gamma                90
_cell_volume                     6243.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10047
_cell_measurement_theta_min      3.2370
_cell_measurement_theta_max      26.1690

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             3120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_T_min  0.91027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.823
_oxdiff_exptl_absorpt_empirical_full_max 1.173
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(7)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            58880
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.863
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12695
_reflns_number_gt                8984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 potential disorder in one of the CF-groups in the ratio 80:20
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+36.4602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12695
_refine_ls_number_parameters     819
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22977(2) 0.55676(2) 0.80687(3) 0.01310(11) Uani 1 1 d . . . . .
Ru2 Ru 0.29996(2) 0.44768(2) 0.64096(3) 0.01328(11) Uani 1 1 d . . . . .
P1 P 0.27599(7) 0.65615(8) 0.85244(9) 0.0151(3) Uani 1 1 d . . . . .
P2 P 0.13728(7) 0.59576(8) 0.85706(9) 0.0153(3) Uani 1 1 d . . . . .
P3 P 0.39973(7) 0.39485(8) 0.65293(9) 0.0153(3) Uani 1 1 d . . . . .
P4 P 0.27397(7) 0.37732(8) 0.53183(9) 0.0157(3) Uani 1 1 d . . . . .
O1 O 0.31824(19) 0.5132(2) 0.7542(2) 0.0137(8) Uani 1 1 d D . . . .
H1C H 0.342(3) 0.543(3) 0.732(4) 0.04(2) Uiso 1 1 d D . . . .
H1D H 0.333(3) 0.493(3) 0.801(2) 0.019(17) Uiso 1 1 d D . . . .
O2 O 0.25230(19) 0.3808(2) 0.7152(2) 0.0170(9) Uani 1 1 d . . . . .
O3 O 0.18826(19) 0.4533(2) 0.7831(2) 0.0183(9) Uani 1 1 d . . . . .
O4 O 0.20550(19) 0.5018(2) 0.6031(2) 0.0206(9) Uani 1 1 d . . . . .
O5 O 0.19030(19) 0.5914(2) 0.6882(2) 0.0180(9) Uani 1 1 d . . . . .
O6 O 0.26074(19) 0.5159(2) 0.9251(2) 0.0192(9) Uani 1 1 d . . . . .
O7 O 0.3492(2) 0.4519(2) 0.8952(2) 0.0280(10) Uani 1 1 d . . . . .
O8 O 0.34104(19) 0.5239(2) 0.5695(2) 0.0178(9) Uani 1 1 d . . . . .
O9 O 0.3764(2) 0.6003(2) 0.6707(2) 0.0266(10) Uani 1 1 d . . . . .
C1 C 0.2227(3) 0.6927(3) 0.9286(4) 0.0217(14) Uani 1 1 d . . . . .
H1A H 0.230438 0.668109 0.982756 0.026 Uiso 1 1 calc R U . . .
H1B H 0.233505 0.741511 0.938635 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1500(3) 0.6846(3) 0.8905(4) 0.0202(13) Uani 1 1 d . . . . .
H2A H 0.140369 0.715512 0.841852 0.024 Uiso 1 1 calc R U . . .
H2B H 0.119226 0.696251 0.932389 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1133(3) 0.5498(3) 0.9481(3) 0.0197(13) Uani 1 1 d . . . . .
C4 C 0.1197(3) 0.5780(4) 1.0276(4) 0.0318(16) Uani 1 1 d . . . . .
H4 H 0.134981 0.623673 1.035854 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1040(4) 0.5396(4) 1.0957(4) 0.0405(19) Uani 1 1 d . . . . .
H5 H 0.109799 0.558806 1.150355 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0803(3) 0.4746(4) 1.0845(4) 0.0363(18) Uani 1 1 d . . . . .
H6 H 0.068445 0.449231 1.130931 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0737(3) 0.4460(4) 1.0061(4) 0.0327(16) Uani 1 1 d . . . . .
H7 H 0.057274 0.400659 0.998286 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0910(3) 0.4831(3) 0.9377(4) 0.0254(14) Uani 1 1 d . . . . .
H8 H 0.087389 0.462627 0.883724 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0590(3) 0.5935(3) 0.7851(4) 0.0238(14) Uani 1 1 d . . . . .
C10 C 0.0126(3) 0.6469(3) 0.7828(4) 0.0269(15) Uani 1 1 d . . . . .
H10 H 0.021684 0.685701 0.817733 0.032 Uiso 1 1 calc R U . . .
C11 C -0.0473(3) 0.6427(4) 0.7291(4) 0.0349(18) Uani 1 1 d . . . . .
H11 H -0.079598 0.678393 0.728445 0.042 Uiso 1 1 calc R U . . .
C12 C -0.0600(3) 0.5877(4) 0.6771(4) 0.0369(18) Uani 1 1 d . . . . .
H12 H -0.100765 0.585351 0.640172 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0136(3) 0.5357(4) 0.6785(4) 0.0329(17) Uani 1 1 d . . . . .
H13 H -0.022680 0.497298 0.642897 0.039 Uiso 1 1 calc R U . . .
C14 C 0.0466(3) 0.5391(3) 0.7318(4) 0.0273(15) Uani 1 1 d . . . . .
H14 H 0.079020 0.503736 0.731250 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2817(3) 0.7306(3) 0.7839(3) 0.0177(13) Uani 1 1 d . . . . .
C16 C 0.2332(4) 0.7392(4) 0.7154(4) 0.0355(17) Uani 1 1 d . . . . .
H16 H 0.201258 0.704048 0.700578 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2312(4) 0.7986(4) 0.6687(4) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.197831 0.803861 0.621925 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2766(4) 0.8496(3) 0.6891(4) 0.0367(18) Uani 1 1 d . . . . .
H18 H 0.275122 0.890051 0.656299 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3248(4) 0.8422(3) 0.7577(5) 0.0335(17) Uani 1 1 d . . . . .
H19 H 0.356272 0.877799 0.772426 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3271(3) 0.7831(3) 0.8047(4) 0.0274(15) Uani 1 1 d . . . . .
H20 H 0.360149 0.778327 0.851884 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3603(3) 0.6495(3) 0.9100(4) 0.0194(13) Uani 1 1 d . . . . .
C22 C 0.3693(3) 0.6384(4) 0.9964(4) 0.0301(16) Uani 1 1 d . . . . .
H22 H 0.331155 0.635294 1.026469 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4333(4) 0.6320(4) 1.0383(4) 0.0411(19) Uani 1 1 d . . . . .
H23 H 0.438900 0.624560 1.097179 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4889(4) 0.6362(4) 0.9963(4) 0.0383(18) Uani 1 1 d . . . . .
H24 H 0.532780 0.632351 1.025987 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4810(3) 0.6461(4) 0.9096(4) 0.0348(17) Uani 1 1 d . . . . .
H25 H 0.519315 0.649007 0.879939 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4165(3) 0.6516(3) 0.8672(4) 0.0234(14) Uani 1 1 d . . . . .
H26 H 0.410960 0.656879 0.807976 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4094(3) 0.3586(3) 0.5487(3) 0.0205(13) Uani 1 1 d . . . . .
H27A H 0.415255 0.395533 0.508072 0.025 Uiso 1 1 calc R U . . .
H27B H 0.449173 0.328220 0.552095 0.025 Uiso 1 1 calc R U . . .
C28 C 0.3454(3) 0.3186(3) 0.5215(4) 0.0228(14) Uani 1 1 d . . . . .
H28A H 0.342577 0.278078 0.557733 0.027 Uiso 1 1 calc R U . . .
H28B H 0.344616 0.303209 0.462740 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1999(3) 0.3251(3) 0.5416(3) 0.0175(13) Uani 1 1 d . . . . .
C30 C 0.2027(3) 0.2550(3) 0.5568(4) 0.0295(16) Uani 1 1 d . . . . .
H30 H 0.244811 0.231865 0.561441 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1441(4) 0.2191(4) 0.5650(4) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.145948 0.171381 0.575398 0.051 Uiso 1 1 calc R U . . .
C32 C 0.0833(4) 0.2525(4) 0.5582(5) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.043275 0.227463 0.563735 0.051 Uiso 1 1 calc R U . . .
C33 C 0.0794(3) 0.3215(4) 0.5435(5) 0.0402(19) Uani 1 1 d . . . . .
H33 H 0.037041 0.344034 0.538764 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1383(3) 0.3586(4) 0.5355(4) 0.0307(16) Uani 1 1 d . . . . .
H34 H 0.136059 0.406460 0.525920 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2535(3) 0.4114(3) 0.4248(3) 0.0153(12) Uani 1 1 d . . . . .
C36 C 0.2481(3) 0.4809(3) 0.4097(4) 0.0230(14) Uani 1 1 d . . . . .
H36 H 0.254621 0.512257 0.455028 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2331(3) 0.5045(4) 0.3286(4) 0.0284(16) Uani 1 1 d . . . . .
H37 H 0.229379 0.552206 0.318278 0.034 Uiso 1 1 calc R U . . .
C38 C 0.2237(3) 0.4592(4) 0.2625(4) 0.0283(16) Uani 1 1 d . . . . .
H38 H 0.214322 0.475910 0.206802 0.034 Uiso 1 1 calc R U . . .
C39 C 0.2277(3) 0.3896(4) 0.2768(4) 0.0282(16) Uani 1 1 d . . . . .
H39 H 0.220669 0.358376 0.231325 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2422(3) 0.3661(3) 0.3582(4) 0.0238(14) Uani 1 1 d . . . . .
H40 H 0.244444 0.318360 0.368602 0.029 Uiso 1 1 calc R U . . .
C41 C 0.4208(3) 0.3205(3) 0.7196(3) 0.0159(12) Uani 1 1 d . . . . .
C42 C 0.3717(3) 0.2762(3) 0.7403(4) 0.0235(14) Uani 1 1 d . . . . .
H42 H 0.325500 0.286302 0.723976 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3893(3) 0.2170(3) 0.7845(4) 0.0329(17) Uani 1 1 d . . . . .
H43 H 0.354932 0.186640 0.797504 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4555(4) 0.2015(3) 0.8099(4) 0.0323(16) Uani 1 1 d . . . . .
H44 H 0.467023 0.160868 0.840495 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5052(3) 0.2457(4) 0.7905(4) 0.0315(16) Uani 1 1 d . . . . .
H45 H 0.551175 0.235770 0.808478 0.038 Uiso 1 1 calc R U . . .
C46 C 0.4883(3) 0.3045(3) 0.7450(4) 0.0258(15) Uani 1 1 d . . . . .
H46 H 0.522833 0.334135 0.730864 0.031 Uiso 1 1 calc R U . . .
C47 C 0.4719(3) 0.4499(3) 0.6807(4) 0.0205(13) Uani 1 1 d . . . . .
C48 C 0.5150(3) 0.4686(3) 0.6248(4) 0.0302(16) Uani 1 1 d . . . . .
H48 H 0.506392 0.454408 0.568042 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5723(4) 0.5090(4) 0.6505(5) 0.043(2) Uani 1 1 d . . . . .
H49 H 0.601985 0.522267 0.611290 0.052 Uiso 1 1 calc R U . . .
C50 C 0.5846(4) 0.5287(4) 0.7333(5) 0.045(2) Uani 1 1 d . . . . .
H50 H 0.623223 0.555477 0.751515 0.054 Uiso 1 1 calc R U . . .
C51 C 0.5411(3) 0.5099(4) 0.7896(5) 0.0358(18) Uani 1 1 d . . . . .
H51 H 0.549625 0.523784 0.846553 0.043 Uiso 1 1 calc R U . . .
C52 C 0.4856(3) 0.4710(3) 0.7636(4) 0.0268(15) Uani 1 1 d . . . . .
H52 H 0.455848 0.458301 0.802963 0.032 Uiso 1 1 calc R U . . .
C53 C 0.2106(3) 0.3973(3) 0.7642(3) 0.0156(12) Uani 1 1 d . . . . .
C55 C 0.1831(3) 0.5580(3) 0.6214(3) 0.0178(12) Uani 1 1 d . . . . .
C56 C 0.1407(4) 0.5948(4) 0.5490(4) 0.0327(17) Uani 1 1 d . . . . .
C57 C 0.3070(3) 0.4728(3) 0.9395(3) 0.0185(13) Uani 1 1 d . . . . .
C58 C 0.3076(3) 0.4408(4) 1.0278(4) 0.0258(14) Uani 1 1 d . . . . .
C59 C 0.3634(3) 0.5802(3) 0.5980(4) 0.0192(13) Uani 1 1 d . . . . .
C60 C 0.3750(4) 0.6333(3) 0.5304(4) 0.0298(16) Uani 1 1 d . . . . .
C54 C 0.1860(4) 0.3351(3) 0.8108(4) 0.0314(16) Uani 1 1 d . . . . .
F1 F 0.1775(3) 0.2801(2) 0.7639(3) 0.0527(13) Uani 1 1 d . . . . .
F2 F 0.2334(3) 0.3169(3) 0.8733(3) 0.0810(18) Uani 1 1 d . . . . .
F3 F 0.1336(3) 0.3458(2) 0.8453(4) 0.094(2) Uani 1 1 d . . . . .
F4 F 0.0999(2) 0.5527(2) 0.5032(3) 0.0612(14) Uani 1 1 d . . . . .
F5 F 0.1805(3) 0.6228(3) 0.4971(3) 0.0629(14) Uani 1 1 d . . . . .
F6 F 0.1029(2) 0.6449(2) 0.5732(3) 0.0562(14) Uani 1 1 d . . . . .
F7 F 0.3557(2) 0.3962(3) 1.0464(3) 0.0581(14) Uani 1 1 d . . . . .
F8 F 0.2497(2) 0.4108(2) 1.0371(2) 0.0477(12) Uani 1 1 d . . . . .
F9 F 0.3160(2) 0.4893(2) 1.0869(2) 0.0504(12) Uani 1 1 d . . . . .
F10 F 0.3527(3) 0.6131(2) 0.4537(2) 0.0697(17) Uani 1 1 d . . . . .
F11 F 0.4393(2) 0.6462(3) 0.5296(3) 0.0675(16) Uani 1 1 d . . . . .
F12 F 0.3464(3) 0.6914(2) 0.5442(3) 0.0734(16) Uani 1 1 d . . . . .
C61 C 0.9838(5) 0.3431(6) 0.7669(7) 0.092(4) Uani 1 1 d . . . . .
H61A H 0.998823 0.388347 0.789393 0.110 Uiso 1 1 calc R U . . .
H61B H 1.021697 0.322306 0.741347 0.110 Uiso 1 1 calc R U . . .
Cl1 Cl 0.96367(18) 0.29098(17) 0.85005(19) 0.1032(11) Uani 1 1 d . . . . .
Cl2 Cl 0.91676(17) 0.35380(16) 0.6911(2) 0.0981(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 2.086(4) . ?
Ru1 O5 2.089(4) . ?
Ru1 O3 2.207(4) . ?
Ru1 O1 2.218(4) . ?
Ru1 P2 2.2353(15) . ?
Ru1 P1 2.2413(16) . ?
Ru2 O2 2.077(4) . ?
Ru2 O8 2.107(4) . ?
Ru2 O4 2.187(4) . ?
Ru2 O1 2.221(4) . ?
Ru2 P3 2.2339(15) . ?
Ru2 P4 2.2423(15) . ?
P1 C21 1.828(6) . ?
P1 C15 1.839(6) . ?
P1 C1 1.858(6) . ?
P2 C3 1.828(6) . ?
P2 C2 1.830(6) . ?
P2 C9 1.832(6) . ?
P3 C47 1.813(6) . ?
P3 C41 1.827(6) . ?
P3 C27 1.849(6) . ?
P4 C29 1.821(6) . ?
P4 C35 1.845(6) . ?
P4 C28 1.854(6) . ?
O1 H1C 0.87(2) . ?
O1 H1D 0.86(2) . ?
O2 C53 1.254(6) . ?
O3 C53 1.235(7) . ?
O4 C55 1.236(7) . ?
O5 C55 1.251(7) . ?
O6 C57 1.253(7) . ?
O7 C57 1.234(7) . ?
O8 C59 1.256(7) . ?
O9 C59 1.232(7) . ?
C1 C2 1.516(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.383(8) . ?
C3 C8 1.385(9) . ?
C4 C5 1.394(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.372(9) . ?
C9 C10 1.395(9) . ?
C10 C11 1.393(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.384(8) . ?
C15 C16 1.388(8) . ?
C16 C17 1.383(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.385(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.519(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.389(9) . ?
C29 C30 1.394(9) . ?
C30 C31 1.386(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.385(8) . ?
C35 C40 1.389(8) . ?
C36 C37 1.382(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.380(8) . ?
C41 C46 1.398(8) . ?
C42 C43 1.383(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.365(9) . ?
C47 C52 1.391(8) . ?
C48 C49 1.412(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.369(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.541(9) . ?
C55 C56 1.536(8) . ?
C56 F4 1.321(8) . ?
C56 F6 1.324(8) . ?
C56 F5 1.336(8) . ?
C57 C58 1.550(8) . ?
C58 F7 1.307(7) . ?
C58 F8 1.322(7) . ?
C58 F9 1.339(8) . ?
C59 C60 1.540(9) . ?
C60 F12 1.305(8) . ?
C60 F11 1.311(8) . ?
C60 F10 1.320(7) . ?
C54 F3 1.260(8) . ?
C54 F1 1.315(8) . ?
C54 F2 1.344(8) . ?
C61 Cl2 1.713(10) . ?
C61 Cl1 1.765(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?

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
O6 Ru1 O5 174.27(16) . . ?
O6 Ru1 O3 82.51(15) . . ?
O5 Ru1 O3 92.70(15) . . ?
O6 Ru1 O1 91.99(15) . . ?
O5 Ru1 O1 90.55(15) . . ?
O3 Ru1 O1 83.12(14) . . ?
O6 Ru1 P2 88.43(12) . . ?
O5 Ru1 P2 88.76(11) . . ?
O3 Ru1 P2 93.83(11) . . ?
O1 Ru1 P2 176.83(11) . . ?
O6 Ru1 P1 88.28(12) . . ?
O5 Ru1 P1 96.45(12) . . ?
O3 Ru1 P1 170.73(11) . . ?
O1 Ru1 P1 98.24(11) . . ?
P2 Ru1 P1 84.91(6) . . ?
O2 Ru2 O8 173.71(16) . . ?
O2 Ru2 O4 91.54(15) . . ?
O8 Ru2 O4 83.32(15) . . ?
O2 Ru2 O1 86.39(15) . . ?
O8 Ru2 O1 89.97(15) . . ?
O4 Ru2 O1 90.05(15) . . ?
O2 Ru2 P3 97.03(11) . . ?
O8 Ru2 P3 88.55(11) . . ?
O4 Ru2 P3 168.62(11) . . ?
O1 Ru2 P3 97.93(11) . . ?
O2 Ru2 P4 88.90(11) . . ?
O8 Ru2 P4 94.54(11) . . ?
O4 Ru2 P4 88.17(11) . . ?
O1 Ru2 P4 174.92(11) . . ?
P3 Ru2 P4 84.54(6) . . ?
C21 P1 C15 103.9(3) . . ?
C21 P1 C1 105.1(3) . . ?
C15 P1 C1 99.8(3) . . ?
C21 P1 Ru1 115.0(2) . . ?
C15 P1 Ru1 123.11(19) . . ?
C1 P1 Ru1 107.7(2) . . ?
C3 P2 C2 105.9(3) . . ?
C3 P2 C9 102.0(3) . . ?
C2 P2 C9 106.6(3) . . ?
C3 P2 Ru1 115.2(2) . . ?
C2 P2 Ru1 109.8(2) . . ?
C9 P2 Ru1 116.4(2) . . ?
C47 P3 C41 102.0(3) . . ?
C47 P3 C27 106.7(3) . . ?
C41 P3 C27 100.6(3) . . ?
C47 P3 Ru2 114.9(2) . . ?
C41 P3 Ru2 124.16(19) . . ?
C27 P3 Ru2 106.65(19) . . ?
C29 P4 C35 101.0(2) . . ?
C29 P4 C28 107.4(3) . . ?
C35 P4 C28 103.3(3) . . ?
C29 P4 Ru2 113.22(18) . . ?
C35 P4 Ru2 120.8(2) . . ?
C28 P4 Ru2 109.94(19) . . ?
Ru1 O1 Ru2 118.24(17) . . ?
Ru1 O1 H1C 114(5) . . ?
Ru2 O1 H1C 96(5) . . ?
Ru1 O1 H1D 92(4) . . ?
Ru2 O1 H1D 117(4) . . ?
H1C O1 H1D 121(6) . . ?
C53 O2 Ru2 125.4(4) . . ?
C53 O3 Ru1 136.0(4) . . ?
C55 O4 Ru2 133.7(4) . . ?
C55 O5 Ru1 127.3(4) . . ?
C57 O6 Ru1 124.1(4) . . ?
C59 O8 Ru2 124.7(4) . . ?
C2 C1 P1 106.8(4) . . ?
C2 C1 H1A 110.4 . . ?
P1 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 P2 108.2(4) . . ?
C1 C2 H2A 110.1 . . ?
P2 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
P2 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C8 118.8(6) . . ?
C4 C3 P2 122.5(5) . . ?
C8 C3 P2 118.6(5) . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.9(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.2(7) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 120.2(6) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C14 C9 C10 119.6(6) . . ?
C14 C9 P2 119.4(5) . . ?
C10 C9 P2 121.0(5) . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.5(7) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.4(7) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.0(6) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C20 C15 C16 118.5(6) . . ?
C20 C15 P1 122.0(4) . . ?
C16 C15 P1 118.9(5) . . ?
C17 C16 C15 120.3(7) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C26 C21 C22 118.8(5) . . ?
C26 C21 P1 120.0(4) . . ?
C22 C21 P1 121.1(5) . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C21 C26 C25 120.9(6) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 P3 106.5(4) . . ?
C28 C27 H27A 110.4 . . ?
P3 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
P3 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 P4 106.5(4) . . ?
C27 C28 H28A 110.4 . . ?
P4 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
P4 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C34 C29 C30 119.7(6) . . ?
C34 C29 P4 116.7(5) . . ?
C30 C29 P4 123.5(5) . . ?
C31 C30 C29 119.9(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.1(7) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.9(7) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 119.8(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 119.6(7) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C40 119.5(5) . . ?
C36 C35 P4 121.6(4) . . ?
C40 C35 P4 119.0(5) . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 119.1(6) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C35 120.8(6) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C42 C41 C46 118.4(5) . . ?
C42 C41 P3 121.5(4) . . ?
C46 C41 P3 119.9(5) . . ?
C41 C42 C43 120.4(6) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 121.1(6) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.2(6) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C48 C47 C52 118.7(6) . . ?
C48 C47 P3 122.9(5) . . ?
C52 C47 P3 118.3(5) . . ?
C47 C48 C49 120.8(7) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 119.0(7) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C51 C50 C49 120.3(7) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 120.0(7) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 121.3(6) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
O3 C53 O2 132.1(6) . . ?
O3 C53 C54 115.9(5) . . ?
O2 C53 C54 111.9(5) . . ?
O4 C55 O5 131.4(5) . . ?
O4 C55 C56 115.0(5) . . ?
O5 C55 C56 113.6(5) . . ?
F4 C56 F6 107.0(6) . . ?
F4 C56 F5 106.4(6) . . ?
F6 C56 F5 106.3(6) . . ?
F4 C56 C55 112.1(6) . . ?
F6 C56 C55 114.2(5) . . ?
F5 C56 C55 110.4(5) . . ?
O7 C57 O6 130.9(5) . . ?
O7 C57 C58 117.4(5) . . ?
O6 C57 C58 111.6(5) . . ?
F7 C58 F8 107.8(6) . . ?
F7 C58 F9 106.6(5) . . ?
F8 C58 F9 105.9(5) . . ?
F7 C58 C57 113.9(5) . . ?
F8 C58 C57 111.7(5) . . ?
F9 C58 C57 110.4(5) . . ?
O9 C59 O8 130.7(6) . . ?
O9 C59 C60 114.8(5) . . ?
O8 C59 C60 114.4(5) . . ?
F12 C60 F11 106.4(6) . . ?
F12 C60 F10 108.2(6) . . ?
F11 C60 F10 105.8(6) . . ?
F12 C60 C59 111.4(6) . . ?
F11 C60 C59 111.5(6) . . ?
F10 C60 C59 113.1(5) . . ?
F3 C54 F1 109.3(6) . . ?
F3 C54 F2 105.4(7) . . ?
F1 C54 F2 104.1(6) . . ?
F3 C54 C53 114.3(6) . . ?
F1 C54 C53 113.4(5) . . ?
F2 C54 C53 109.6(6) . . ?
Cl2 C61 Cl1 112.3(6) . . ?
Cl2 C61 H61A 109.1 . . ?
Cl1 C61 H61A 109.1 . . ?
Cl2 C61 H61B 109.1 . . ?
Cl1 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?

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
C21 P1 C1 C2 -167.6(4) . . . . ?
C15 P1 C1 C2 84.9(4) . . . . ?
Ru1 P1 C1 C2 -44.6(4) . . . . ?
P1 C1 C2 P2 50.4(5) . . . . ?
C3 P2 C2 C1 88.2(4) . . . . ?
C9 P2 C2 C1 -163.6(4) . . . . ?
Ru1 P2 C2 C1 -36.7(4) . . . . ?
C2 P2 C3 C4 -12.5(6) . . . . ?
C9 P2 C3 C4 -123.9(5) . . . . ?
Ru1 P2 C3 C4 109.1(5) . . . . ?
C2 P2 C3 C8 170.8(5) . . . . ?
C9 P2 C3 C8 59.4(5) . . . . ?
Ru1 P2 C3 C8 -67.7(5) . . . . ?
C8 C3 C4 C5 0.0(9) . . . . ?
P2 C3 C4 C5 -176.7(5) . . . . ?
C3 C4 C5 C6 -1.8(11) . . . . ?
C4 C5 C6 C7 1.9(11) . . . . ?
C5 C6 C7 C8 -0.1(10) . . . . ?
C4 C3 C8 C7 1.7(9) . . . . ?
P2 C3 C8 C7 178.5(5) . . . . ?
C6 C7 C8 C3 -1.7(9) . . . . ?
C3 P2 C9 C14 -87.9(6) . . . . ?
C2 P2 C9 C14 161.3(5) . . . . ?
Ru1 P2 C9 C14 38.4(6) . . . . ?
C3 P2 C9 C10 93.1(6) . . . . ?
C2 P2 C9 C10 -17.7(6) . . . . ?
Ru1 P2 C9 C10 -140.6(5) . . . . ?
C14 C9 C10 C11 2.8(10) . . . . ?
P2 C9 C10 C11 -178.2(5) . . . . ?
C9 C10 C11 C12 -1.6(10) . . . . ?
C10 C11 C12 C13 0.6(11) . . . . ?
C11 C12 C13 C14 -0.7(11) . . . . ?
C10 C9 C14 C13 -2.9(10) . . . . ?
P2 C9 C14 C13 178.1(5) . . . . ?
C12 C13 C14 C9 1.9(10) . . . . ?
C21 P1 C15 C20 -27.0(6) . . . . ?
C1 P1 C15 C20 81.4(5) . . . . ?
Ru1 P1 C15 C20 -159.9(4) . . . . ?
C21 P1 C15 C16 162.2(5) . . . . ?
C1 P1 C15 C16 -89.5(5) . . . . ?
Ru1 P1 C15 C16 29.2(6) . . . . ?
C20 C15 C16 C17 0.9(10) . . . . ?
P1 C15 C16 C17 172.1(6) . . . . ?
C15 C16 C17 C18 -0.1(12) . . . . ?
C16 C17 C18 C19 -0.6(12) . . . . ?
C17 C18 C19 C20 0.6(11) . . . . ?
C18 C19 C20 C15 0.3(10) . . . . ?
C16 C15 C20 C19 -1.0(10) . . . . ?
P1 C15 C20 C19 -171.9(5) . . . . ?
C15 P1 C21 C26 -48.9(6) . . . . ?
C1 P1 C21 C26 -153.2(5) . . . . ?
Ru1 P1 C21 C26 88.5(5) . . . . ?
C15 P1 C21 C22 134.7(5) . . . . ?
C1 P1 C21 C22 30.3(6) . . . . ?
Ru1 P1 C21 C22 -87.9(5) . . . . ?
C26 C21 C22 C23 2.1(10) . . . . ?
P1 C21 C22 C23 178.5(6) . . . . ?
C21 C22 C23 C24 -0.1(12) . . . . ?
C22 C23 C24 C25 -0.9(12) . . . . ?
C23 C24 C25 C26 0.0(11) . . . . ?
C22 C21 C26 C25 -3.0(10) . . . . ?
P1 C21 C26 C25 -179.5(5) . . . . ?
C24 C25 C26 C21 2.0(10) . . . . ?
C47 P3 C27 C28 -174.1(4) . . . . ?
C41 P3 C27 C28 79.8(4) . . . . ?
Ru2 P3 C27 C28 -50.9(4) . . . . ?
P3 C27 C28 P4 52.3(4) . . . . ?
C29 P4 C28 C27 -157.5(4) . . . . ?
C35 P4 C28 C27 96.3(4) . . . . ?
Ru2 P4 C28 C27 -33.9(4) . . . . ?
C35 P4 C29 C34 -61.3(5) . . . . ?
C28 P4 C29 C34 -169.2(5) . . . . ?
Ru2 P4 C29 C34 69.2(5) . . . . ?
C35 P4 C29 C30 120.4(5) . . . . ?
C28 P4 C29 C30 12.5(6) . . . . ?
Ru2 P4 C29 C30 -109.1(5) . . . . ?
C34 C29 C30 C31 0.5(9) . . . . ?
P4 C29 C30 C31 178.7(5) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
C30 C31 C32 C33 -0.2(11) . . . . ?
C31 C32 C33 C34 -0.1(12) . . . . ?
C30 C29 C34 C33 -0.9(9) . . . . ?
P4 C29 C34 C33 -179.2(5) . . . . ?
C32 C33 C34 C29 0.7(11) . . . . ?
C29 P4 C35 C36 120.2(5) . . . . ?
C28 P4 C35 C36 -128.7(5) . . . . ?
Ru2 P4 C35 C36 -5.4(6) . . . . ?
C29 P4 C35 C40 -58.7(5) . . . . ?
C28 P4 C35 C40 52.3(5) . . . . ?
Ru2 P4 C35 C40 175.6(4) . . . . ?
C40 C35 C36 C37 -1.5(9) . . . . ?
P4 C35 C36 C37 179.5(5) . . . . ?
C35 C36 C37 C38 -0.1(10) . . . . ?
C36 C37 C38 C39 1.3(10) . . . . ?
C37 C38 C39 C40 -0.8(9) . . . . ?
C38 C39 C40 C35 -0.9(9) . . . . ?
C36 C35 C40 C39 2.0(9) . . . . ?
P4 C35 C40 C39 -179.0(5) . . . . ?
C47 P3 C41 C42 158.0(5) . . . . ?
C27 P3 C41 C42 -92.2(5) . . . . ?
Ru2 P3 C41 C42 26.4(6) . . . . ?
C47 P3 C41 C46 -27.3(5) . . . . ?
C27 P3 C41 C46 82.4(5) . . . . ?
Ru2 P3 C41 C46 -159.0(4) . . . . ?
C46 C41 C42 C43 -0.5(9) . . . . ?
P3 C41 C42 C43 174.2(5) . . . . ?
C41 C42 C43 C44 1.0(10) . . . . ?
C42 C43 C44 C45 -0.3(11) . . . . ?
C43 C44 C45 C46 -0.9(10) . . . . ?
C44 C45 C46 C41 1.3(10) . . . . ?
C42 C41 C46 C45 -0.6(9) . . . . ?
P3 C41 C46 C45 -175.4(5) . . . . ?
C41 P3 C47 C48 116.6(5) . . . . ?
C27 P3 C47 C48 11.5(6) . . . . ?
Ru2 P3 C47 C48 -106.4(5) . . . . ?
C41 P3 C47 C52 -60.2(5) . . . . ?
C27 P3 C47 C52 -165.2(5) . . . . ?
Ru2 P3 C47 C52 76.8(5) . . . . ?
C52 C47 C48 C49 -0.2(10) . . . . ?
P3 C47 C48 C49 -177.0(5) . . . . ?
C47 C48 C49 C50 0.6(10) . . . . ?
C48 C49 C50 C51 -0.6(11) . . . . ?
C49 C50 C51 C52 0.3(11) . . . . ?
C50 C51 C52 C47 0.1(10) . . . . ?
C48 C47 C52 C51 -0.1(10) . . . . ?
P3 C47 C52 C51 176.8(5) . . . . ?
Ru1 O3 C53 O2 -39.2(9) . . . . ?
Ru1 O3 C53 C54 137.8(5) . . . . ?
Ru2 O2 C53 O3 -1.8(9) . . . . ?
Ru2 O2 C53 C54 -178.9(4) . . . . ?
Ru2 O4 C55 O5 -34.2(10) . . . . ?
Ru2 O4 C55 C56 143.6(5) . . . . ?
Ru1 O5 C55 O4 -12.9(9) . . . . ?
Ru1 O5 C55 C56 169.2(4) . . . . ?
O4 C55 C56 F4 41.2(8) . . . . ?
O5 C55 C56 F4 -140.6(6) . . . . ?
O4 C55 C56 F6 163.1(6) . . . . ?
O5 C55 C56 F6 -18.7(9) . . . . ?
O4 C55 C56 F5 -77.2(7) . . . . ?
O5 C55 C56 F5 101.0(6) . . . . ?
Ru1 O6 C57 O7 10.8(9) . . . . ?
Ru1 O6 C57 C58 -167.5(4) . . . . ?
O7 C57 C58 F7 2.4(8) . . . . ?
O6 C57 C58 F7 -179.1(6) . . . . ?
O7 C57 C58 F8 -120.0(6) . . . . ?
O6 C57 C58 F8 58.5(7) . . . . ?
O7 C57 C58 F9 122.4(6) . . . . ?
O6 C57 C58 F9 -59.1(7) . . . . ?
Ru2 O8 C59 O9 12.4(9) . . . . ?
Ru2 O8 C59 C60 -166.3(4) . . . . ?
O9 C59 C60 F12 -49.8(8) . . . . ?
O8 C59 C60 F12 129.1(6) . . . . ?
O9 C59 C60 F11 68.8(8) . . . . ?
O8 C59 C60 F11 -112.3(6) . . . . ?
O9 C59 C60 F10 -172.1(6) . . . . ?
O8 C59 C60 F10 6.8(9) . . . . ?
O3 C53 C54 F3 18.0(9) . . . . ?
O2 C53 C54 F3 -164.4(6) . . . . ?
O3 C53 C54 F1 144.1(6) . . . . ?
O2 C53 C54 F1 -38.2(8) . . . . ?
O3 C53 C54 F2 -100.0(6) . . . . ?
O2 C53 C54 F2 77.6(7) . . . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.126


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s23uh8
_database_code_depnum_ccdc_archive 'CCDC 2296247'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H36 O6 P2 Ru'
_chemical_formula_sum            'C41 H36 O6 P2 Ru'
_chemical_formula_weight         787.71

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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.38650(12)
_cell_length_b                   18.59091(14)
_cell_length_c                   22.10176(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7143.97(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38749
_cell_measurement_theta_min      4.0160
_cell_measurement_theta_max      72.7740

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    4.792
_shelx_estimated_absorpt_T_min   0.272
_shelx_estimated_absorpt_T_max   0.496
_exptl_absorpt_correction_T_min  0.65840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.769
_oxdiff_exptl_absorpt_empirical_full_max 1.341
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            97666
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.000
_diffrn_reflns_theta_max         72.948
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7121
_reflns_number_gt                6534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+9.9593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7121
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.55962(2) 0.71004(2) 0.70782(2) 0.02362(7) Uani 1 1 d . . . . .
P1 P 0.62924(4) 0.74846(4) 0.78904(3) 0.02723(14) Uani 1 1 d . . . . .
P2 P 0.67067(4) 0.65485(4) 0.67771(3) 0.02491(13) Uani 1 1 d . . . . .
O1 O 0.49084(11) 0.65847(11) 0.64001(9) 0.0331(4) Uani 1 1 d . . . . .
O2 O 0.39187(12) 0.73552(11) 0.63392(10) 0.0395(5) Uani 1 1 d . . . . .
O3 O 0.53657(11) 0.61990(10) 0.76392(9) 0.0320(4) Uani 1 1 d . . . . .
O4 O 0.42346(11) 0.64769(12) 0.80616(10) 0.0398(5) Uani 1 1 d . . . . .
C1 C 0.74809(16) 0.68728(17) 0.72780(12) 0.0341(6) Uani 1 1 d . . . . .
H1A H 0.791837 0.653207 0.727050 0.041 Uiso 1 1 calc R U . . .
H1B H 0.766660 0.734774 0.713765 0.041 Uiso 1 1 calc R U . . .
C2 C 0.71637(16) 0.69349(17) 0.79196(12) 0.0337(6) Uani 1 1 d . . . . .
H2A H 0.754958 0.716236 0.818771 0.040 Uiso 1 1 calc R U . . .
H2B H 0.704244 0.645138 0.808125 0.040 Uiso 1 1 calc R U . . .
C3 C 0.65492(16) 0.84330(15) 0.79343(11) 0.0292(5) Uani 1 1 d . . . . .
C4 C 0.72183(17) 0.86655(17) 0.82241(13) 0.0374(6) Uani 1 1 d . . . . .
H4 H 0.760335 0.832828 0.833616 0.045 Uiso 1 1 calc R U . . .
C5 C 0.73183(19) 0.93926(19) 0.83479(15) 0.0456(8) Uani 1 1 d . . . . .
H5 H 0.777090 0.955083 0.854853 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6762(2) 0.98884(18) 0.81805(15) 0.0464(8) Uani 1 1 d . . . . .
H6 H 0.683164 1.038344 0.827201 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6107(2) 0.96643(17) 0.78810(14) 0.0405(7) Uani 1 1 d . . . . .
H7 H 0.572877 1.000507 0.776245 0.049 Uiso 1 1 calc R U . . .
C8 C 0.60034(17) 0.89392(16) 0.77538(13) 0.0344(6) Uani 1 1 d . . . . .
H8 H 0.555677 0.878668 0.754192 0.041 Uiso 1 1 calc R U . . .
C9 C 0.58360(17) 0.73715(15) 0.86379(12) 0.0313(6) Uani 1 1 d . . . . .
C10 C 0.61051(17) 0.68900(16) 0.90684(13) 0.0357(6) Uani 1 1 d . . . . .
H10 H 0.651765 0.657437 0.897382 0.043 Uiso 1 1 calc R U . . .
C11 C 0.57684(19) 0.68717(18) 0.96385(13) 0.0398(7) Uani 1 1 d . . . . .
H11 H 0.595458 0.654347 0.993358 0.048 Uiso 1 1 calc R U . . .
C12 C 0.51675(18) 0.73242(18) 0.97802(13) 0.0400(7) Uani 1 1 d . . . . .
H12 H 0.494770 0.731483 1.017364 0.048 Uiso 1 1 calc R U . . .
C13 C 0.48864(19) 0.77910(19) 0.93485(14) 0.0433(7) Uani 1 1 d . . . . .
H13 H 0.446600 0.809823 0.944103 0.052 Uiso 1 1 calc R U . . .
C14 C 0.52210(18) 0.78101(17) 0.87769(14) 0.0393(7) Uani 1 1 d . . . . .
H14 H 0.502369 0.812888 0.847897 0.047 Uiso 1 1 calc R U . . .
C15 C 0.70663(15) 0.66966(14) 0.60118(12) 0.0285(5) Uani 1 1 d . . . . .
C16 C 0.78402(17) 0.67987(18) 0.58973(13) 0.0392(7) Uani 1 1 d . . . . .
H16 H 0.819090 0.686649 0.622196 0.047 Uiso 1 1 calc R U . . .
C17 C 0.81020(19) 0.6801(2) 0.52988(14) 0.0469(8) Uani 1 1 d . . . . .
H17 H 0.863292 0.687281 0.521699 0.056 Uiso 1 1 calc R U . . .
C18 C 0.75989(19) 0.67012(19) 0.48309(13) 0.0425(7) Uani 1 1 d . . . . .
H18 H 0.778414 0.669150 0.442664 0.051 Uiso 1 1 calc R U . . .
C19 C 0.68263(19) 0.66146(17) 0.49423(13) 0.0394(7) Uani 1 1 d . . . . .
H19 H 0.647695 0.655717 0.461532 0.047 Uiso 1 1 calc R U . . .
C20 C 0.65590(17) 0.66113(16) 0.55327(13) 0.0356(6) Uani 1 1 d . . . . .
H20 H 0.602545 0.655041 0.560989 0.043 Uiso 1 1 calc R U . . .
C21 C 0.67150(17) 0.55680(15) 0.67866(12) 0.0313(6) Uani 1 1 d . . . . .
C22 C 0.7406(2) 0.51945(19) 0.67921(14) 0.0446(7) Uani 1 1 d . . . . .
H22 H 0.787868 0.544568 0.683840 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7403(3) 0.4452(2) 0.67296(17) 0.0614(11) Uani 1 1 d . . . . .
H23 H 0.787523 0.419512 0.673551 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6726(3) 0.40869(19) 0.66594(18) 0.0630(11) Uani 1 1 d . . . . .
H24 H 0.672845 0.357772 0.662311 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6038(3) 0.44578(19) 0.66412(19) 0.0583(10) Uani 1 1 d . . . . .
H25 H 0.556863 0.420540 0.658377 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6034(2) 0.51996(17) 0.67070(15) 0.0432(7) Uani 1 1 d . . . . .
H26 H 0.556112 0.545480 0.669720 0.052 Uiso 1 1 calc R U . . .
C27 C 0.42623(15) 0.67950(15) 0.61923(12) 0.0291(5) Uani 1 1 d . . . . .
C28 C 0.39070(16) 0.62966(16) 0.57296(12) 0.0315(6) Uani 1 1 d . . . . .
C29 C 0.42678(18) 0.56616(18) 0.55671(14) 0.0399(7) Uani 1 1 d . . . . .
H29 H 0.475070 0.554039 0.574048 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3926(2) 0.5201(2) 0.51514(16) 0.0498(8) Uani 1 1 d . . . . .
H30 H 0.417489 0.476412 0.504439 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3230(2) 0.5375(2) 0.48938(16) 0.0550(9) Uani 1 1 d . . . . .
H31 H 0.299855 0.505984 0.460847 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2870(2) 0.6009(2) 0.50523(17) 0.0563(9) Uani 1 1 d . . . . .
H32 H 0.239025 0.613113 0.487442 0.068 Uiso 1 1 calc R U . . .
C33 C 0.32064(18) 0.64694(19) 0.54711(14) 0.0418(7) Uani 1 1 d . . . . .
H33 H 0.295450 0.690398 0.558010 0.050 Uiso 1 1 calc R U . . .
C34 C 0.48220(16) 0.60941(16) 0.80146(12) 0.0311(6) Uani 1 1 d . . . . .
C35 C 0.49246(16) 0.54596(16) 0.84265(13) 0.0343(6) Uani 1 1 d . . . . .
C36 C 0.54942(19) 0.49566(19) 0.83171(17) 0.0459(8) Uani 1 1 d . . . . .
H36 H 0.582162 0.500833 0.797568 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5588(2) 0.4376(2) 0.8706(2) 0.0569(10) Uani 1 1 d . . . . .
H37 H 0.596370 0.401875 0.862179 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5130(2) 0.4322(2) 0.92155(19) 0.0600(10) Uani 1 1 d . . . . .
H38 H 0.521134 0.394098 0.949451 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4559(2) 0.4817(2) 0.93206(17) 0.0566(10) Uani 1 1 d . . . . .
H39 H 0.423840 0.476937 0.966637 0.068 Uiso 1 1 calc R U . . .
C40 C 0.44481(19) 0.53855(19) 0.89249(15) 0.0435(7) Uani 1 1 d . . . . .
H40 H 0.404743 0.572280 0.899500 0.052 Uiso 1 1 calc R U . . .
O5 O 0.61220(14) 0.82972(12) 0.62791(10) 0.0444(5) Uani 1 1 d . . . . .
C41 C 0.58976(16) 0.78518(15) 0.65918(12) 0.0309(6) Uani 1 1 d . . . . .
O6 O 0.45427(11) 0.76086(12) 0.74025(10) 0.0327(4) Uani 1 1 d . . . . .
H6A H 0.429(3) 0.762(3) 0.709(2) 0.089(18) Uiso 1 1 d . . . . .
H6B H 0.430(3) 0.723(3) 0.762(3) 0.100(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru C41 1.839(3) . ?
Ru O3 2.1226(19) . ?
Ru O1 2.1436(18) . ?
Ru O6 2.1820(19) . ?
Ru P1 2.2799(7) . ?
Ru P2 2.2856(6) . ?
P1 C3 1.821(3) . ?
P1 C2 1.829(3) . ?
P1 C9 1.845(3) . ?
P2 C21 1.823(3) . ?
P2 C15 1.824(3) . ?
P2 C1 1.844(3) . ?
O1 C27 1.275(3) . ?
O2 C27 1.244(4) . ?
O3 C34 1.273(3) . ?
O4 C34 1.249(4) . ?
C1 C2 1.526(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.395(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.379(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 C20 1.387(4) . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.378(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.512(4) . ?
C28 C33 1.383(4) . ?
C28 C29 1.384(4) . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.501(4) . ?
C35 C36 1.383(5) . ?
C35 C40 1.385(4) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O5 C41 1.147(4) . ?
O6 H6A 0.82(5) . ?
O6 H6B 0.95(6) . ?

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
C41 Ru O3 174.22(10) . . ?
C41 Ru O1 95.17(10) . . ?
O3 Ru O1 87.13(8) . . ?
C41 Ru O6 95.88(11) . . ?
O3 Ru O6 89.51(8) . . ?
O1 Ru O6 87.42(8) . . ?
C41 Ru P1 94.07(9) . . ?
O3 Ru P1 83.55(6) . . ?
O1 Ru P1 170.67(6) . . ?
O6 Ru P1 92.95(6) . . ?
C41 Ru P2 85.99(9) . . ?
O3 Ru P2 88.57(5) . . ?
O1 Ru P2 93.83(5) . . ?
O6 Ru P2 177.66(6) . . ?
P1 Ru P2 85.49(2) . . ?
C3 P1 C2 109.64(14) . . ?
C3 P1 C9 99.68(12) . . ?
C2 P1 C9 105.13(13) . . ?
C3 P1 Ru 118.38(9) . . ?
C2 P1 Ru 107.01(10) . . ?
C9 P1 Ru 116.17(9) . . ?
C21 P2 C15 99.14(12) . . ?
C21 P2 C1 108.32(14) . . ?
C15 P2 C1 104.90(13) . . ?
C21 P2 Ru 116.88(9) . . ?
C15 P2 Ru 119.46(9) . . ?
C1 P2 Ru 107.16(9) . . ?
C27 O1 Ru 127.31(18) . . ?
C34 O3 Ru 129.94(18) . . ?
C2 C1 P2 108.59(19) . . ?
C2 C1 H1A 110.0 . . ?
P2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P1 107.99(19) . . ?
C1 C2 H2A 110.1 . . ?
P1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
P1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C8 C3 C4 119.3(3) . . ?
C8 C3 P1 118.1(2) . . ?
C4 C3 P1 121.9(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C14 C9 C10 119.3(3) . . ?
C14 C9 P1 117.7(2) . . ?
C10 C9 P1 122.9(2) . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C20 119.7(3) . . ?
C16 C15 P2 121.6(2) . . ?
C20 C15 P2 118.2(2) . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P2 119.2(2) . . ?
C22 C21 P2 120.5(2) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.2(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O2 C27 O1 125.9(3) . . ?
O2 C27 C28 119.6(2) . . ?
O1 C27 C28 114.6(2) . . ?
C33 C28 C29 119.3(3) . . ?
C33 C28 C27 119.8(3) . . ?
C29 C28 C27 120.9(3) . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.2(3) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
O4 C34 O3 125.0(3) . . ?
O4 C34 C35 119.6(2) . . ?
O3 C34 C35 115.3(2) . . ?
C36 C35 C40 120.0(3) . . ?
C36 C35 C34 120.7(3) . . ?
C40 C35 C34 119.3(3) . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
O5 C41 Ru 176.0(3) . . ?
Ru O6 H6A 101(4) . . ?
Ru O6 H6B 103(3) . . ?
H6A O6 H6B 102(5) . . ?

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
C21 P2 C1 C2 -87.9(2) . . . . ?
C15 P2 C1 C2 166.9(2) . . . . ?
Ru P2 C1 C2 39.0(2) . . . . ?
P2 C1 C2 P1 -53.1(2) . . . . ?
C3 P1 C2 C1 -85.5(2) . . . . ?
C9 P1 C2 C1 168.1(2) . . . . ?
Ru P1 C2 C1 44.0(2) . . . . ?
C2 P1 C3 C8 162.6(2) . . . . ?
C9 P1 C3 C8 -87.4(2) . . . . ?
Ru P1 C3 C8 39.5(2) . . . . ?
C2 P1 C3 C4 -27.3(3) . . . . ?
C9 P1 C3 C4 82.7(2) . . . . ?
Ru P1 C3 C4 -150.36(19) . . . . ?
C8 C3 C4 C5 2.3(4) . . . . ?
P1 C3 C4 C5 -167.8(2) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C3 1.0(5) . . . . ?
C4 C3 C8 C7 -2.5(4) . . . . ?
P1 C3 C8 C7 167.9(2) . . . . ?
C3 P1 C9 C14 57.2(3) . . . . ?
C2 P1 C9 C14 170.8(2) . . . . ?
Ru P1 C9 C14 -71.2(3) . . . . ?
C3 P1 C9 C10 -120.0(3) . . . . ?
C2 P1 C9 C10 -6.5(3) . . . . ?
Ru P1 C9 C10 111.6(2) . . . . ?
C14 C9 C10 C11 -2.0(5) . . . . ?
P1 C9 C10 C11 175.2(2) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C10 C9 C14 C13 2.1(5) . . . . ?
P1 C9 C14 C13 -175.2(3) . . . . ?
C12 C13 C14 C9 -0.6(5) . . . . ?
C21 P2 C15 C16 -93.3(3) . . . . ?
C1 P2 C15 C16 18.5(3) . . . . ?
Ru P2 C15 C16 138.6(2) . . . . ?
C21 P2 C15 C20 78.4(2) . . . . ?
C1 P2 C15 C20 -169.8(2) . . . . ?
Ru P2 C15 C20 -49.7(3) . . . . ?
C20 C15 C16 C17 -1.2(5) . . . . ?
P2 C15 C16 C17 170.4(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C18 C19 C20 C15 0.1(5) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
P2 C15 C20 C19 -170.6(2) . . . . ?
C15 P2 C21 C26 -101.6(2) . . . . ?
C1 P2 C21 C26 149.3(2) . . . . ?
Ru P2 C21 C26 28.2(3) . . . . ?
C15 P2 C21 C22 69.8(3) . . . . ?
C1 P2 C21 C22 -39.3(3) . . . . ?
Ru P2 C21 C22 -160.4(2) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
P2 C21 C22 C23 -172.7(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
P2 C21 C26 C25 172.4(3) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
Ru O1 C27 O2 1.7(4) . . . . ?
Ru O1 C27 C28 -177.98(16) . . . . ?
O2 C27 C28 C33 0.4(4) . . . . ?
O1 C27 C28 C33 -179.9(3) . . . . ?
O2 C27 C28 C29 -178.6(3) . . . . ?
O1 C27 C28 C29 1.2(4) . . . . ?
C33 C28 C29 C30 -0.4(5) . . . . ?
C27 C28 C29 C30 178.6(3) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C29 C28 C33 C32 0.0(5) . . . . ?
C27 C28 C33 C32 -179.0(3) . . . . ?
C31 C32 C33 C28 0.3(6) . . . . ?
Ru O3 C34 O4 11.4(4) . . . . ?
Ru O3 C34 C35 -167.97(18) . . . . ?
O4 C34 C35 C36 168.6(3) . . . . ?
O3 C34 C35 C36 -12.0(4) . . . . ?
O4 C34 C35 C40 -12.3(4) . . . . ?
O3 C34 C35 C40 167.1(3) . . . . ?
C40 C35 C36 C37 0.2(5) . . . . ?
C34 C35 C36 C37 179.3(3) . . . . ?
C35 C36 C37 C38 -2.8(6) . . . . ?
C36 C37 C38 C39 3.5(6) . . . . ?
C37 C38 C39 C40 -1.6(6) . . . . ?
C38 C39 C40 C35 -1.0(6) . . . . ?
C36 C35 C40 C39 1.7(5) . . . . ?
C34 C35 C40 C39 -177.4(3) . . . . ?

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
_geom_hbond_publ_flag
O6 H6A O2 0.82(5) 1.85(5) 2.631(3) 160(6) . yes
O6 H6B O4 0.95(6) 1.71(6) 2.614(3) 157(5) . yes

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22uh21
_database_code_depnum_ccdc_archive 'CCDC 2296245'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C80 H68 O9 P4 Ru2), 0.5(C6 H14), 5(C3 H6 O)'
_chemical_formula_sum            'C338 H309 O41 P16 Ru8'
_chemical_formula_weight         6330.91

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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1251(4)
_cell_length_b                   23.5850(6)
_cell_length_c                   23.8891(5)
_cell_angle_alpha                88.9659(18)
_cell_angle_beta                 76.443(2)
_cell_angle_gamma                76.138(2)
_cell_volume                     7505.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29961
_cell_measurement_theta_min      4.1720
_cell_measurement_theta_max      72.7430

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             3257
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.545
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_T_min  0.85447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.614
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            88483
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.864
_diffrn_reflns_theta_max         72.905
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29616
_reflns_number_gt                22967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 the asymmetric unit consists of two independent Ru complexes, 0.25 molecule 
 of hexane and 2.5 molecules of acetone.
 One phenyl group of the Ru complex is disordered over two sites in the ratio 87:13 
 and was refined with geometric constraints and ADP restraints.
 One acetone is completely disordered over two sites in the ratio 74:26. 
 The second one shows disorder in one methyl group in the ratio 60:40.
 the third acetone shares the site with the hexane molecule and has been refined
 with 50% occupation. All disordered atoms have been refined with ADP restraints
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+5.2887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29616
_refine_ls_number_parameters     1900
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.55219(2) 0.04086(2) 0.80108(2) 0.02152(6) Uani 1 1 d . . . . .
Ru2 Ru 0.72732(2) 0.04004(2) 0.65505(2) 0.02185(6) Uani 1 1 d . . . . .
P1 P 0.57489(7) -0.03724(4) 0.85606(4) 0.02357(17) Uani 1 1 d . . . . .
P2 P 0.39794(7) 0.06576(4) 0.85867(4) 0.02367(17) Uani 1 1 d . . . . .
P3 P 0.87799(7) 0.05846(4) 0.64457(4) 0.02484(17) Uani 1 1 d . . . . .
P4 P 0.74556(7) 0.06302(4) 0.56244(4) 0.02400(17) Uani 1 1 d . . . . .
O1 O 0.49830(19) -0.00026(11) 0.74379(10) 0.0265(5) Uani 1 1 d . . . . .
O2 O 0.58886(19) 0.01399(11) 0.65605(11) 0.0272(5) Uani 1 1 d . . . . .
O3 O 0.52018(19) 0.12079(11) 0.75511(11) 0.0276(5) Uani 1 1 d . . . . .
O4 O 0.64405(19) 0.12531(10) 0.67676(10) 0.0262(5) Uani 1 1 d . . . . .
O5 O 0.80637(19) -0.04654(10) 0.62975(10) 0.0261(5) Uani 1 1 d . . . . .
O6 O 0.7842(2) -0.08772(12) 0.71562(12) 0.0409(7) Uani 1 1 d . . . . .
O7 O 0.60019(18) 0.08687(10) 0.85950(10) 0.0257(5) Uani 1 1 d . . . . .
O8 O 0.7626(2) 0.07262(13) 0.81343(12) 0.0358(6) Uani 1 1 d . . . . .
O9 O 0.70337(17) 0.01791(10) 0.74551(10) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.3778(3) 0.00399(16) 0.90460(16) 0.0299(8) Uani 1 1 d . . . . .
H1A H 0.321435 0.017442 0.938605 0.036 Uiso 1 1 calc R U . . .
H1B H 0.362108 -0.026402 0.882731 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4754(3) -0.02035(16) 0.92340(16) 0.0296(8) Uani 1 1 d . . . . .
H2A H 0.471922 -0.056095 0.945364 0.036 Uiso 1 1 calc R U . . .
H2B H 0.488468 0.008904 0.947938 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5664(3) -0.10992(16) 0.83436(17) 0.0291(8) Uani 1 1 d . . . . .
C4 C 0.5774(4) -0.12550(18) 0.77732(19) 0.0416(10) Uani 1 1 d . . . . .
H4 H 0.588313 -0.097909 0.748526 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5727(4) -0.1810(2) 0.7615(2) 0.0551(13) Uani 1 1 d . . . . .
H5 H 0.579707 -0.190832 0.722056 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5579(4) -0.2217(2) 0.8022(3) 0.0541(13) Uani 1 1 d . . . . .
H6 H 0.553074 -0.259184 0.791290 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5502(4) -0.2078(2) 0.8594(2) 0.0596(15) Uani 1 1 d . . . . .
H7 H 0.542447 -0.236154 0.887771 0.072 Uiso 1 1 calc R U . . .
C8 C 0.5538(4) -0.1519(2) 0.8750(2) 0.0512(13) Uani 1 1 d . . . . .
H8 H 0.547507 -0.142288 0.914398 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6932(3) -0.05501(16) 0.87889(16) 0.0281(7) Uani 1 1 d . . . . .
C10 C 0.7739(3) -0.09871(18) 0.8488(2) 0.0374(9) Uani 1 1 d . . . . .
H10 H 0.765438 -0.121187 0.818543 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8651(4) -0.1092(2) 0.8627(2) 0.0502(12) Uani 1 1 d . . . . .
H11 H 0.919677 -0.138846 0.841933 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8782(4) -0.0769(2) 0.9070(2) 0.0517(12) Uani 1 1 d . . . . .
H12 H 0.941073 -0.085060 0.917180 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8005(4) -0.0330(2) 0.9360(2) 0.0462(11) Uani 1 1 d . . . . .
H13 H 0.810463 -0.010068 0.965349 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7082(3) -0.02204(18) 0.92281(17) 0.0343(8) Uani 1 1 d . . . . .
H14 H 0.654447 0.007990 0.943573 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3731(3) 0.12768(16) 0.90974(16) 0.0277(7) Uani 1 1 d . . . . .
C16 C 0.3339(4) 0.12509(19) 0.96848(18) 0.0431(10) Uani 1 1 d . . . . .
H16 H 0.319473 0.089829 0.983828 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3155(4) 0.1740(2) 1.0051(2) 0.0539(13) Uani 1 1 d . . . . .
H17 H 0.288945 0.171733 1.045261 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3355(4) 0.22492(19) 0.9835(2) 0.0453(11) Uani 1 1 d . . . . .
H18 H 0.321702 0.258277 1.008508 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3757(3) 0.22802(17) 0.92550(19) 0.0369(9) Uani 1 1 d . . . . .
H19 H 0.390892 0.263308 0.910731 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3944(3) 0.17955(17) 0.88827(17) 0.0316(8) Uani 1 1 d . . . . .
H20 H 0.421647 0.182028 0.848233 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2868(3) 0.08429(16) 0.82857(18) 0.0313(8) Uani 1 1 d . . . . .
C22 C 0.1910(3) 0.0897(2) 0.8639(2) 0.0469(11) Uani 1 1 d . . . . .
H22 H 0.183426 0.083869 0.903991 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1073(4) 0.1034(2) 0.8416(3) 0.0579(14) Uani 1 1 d . . . . .
H23 H 0.042540 0.106972 0.866261 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1173(4) 0.1119(2) 0.7834(3) 0.0562(14) Uani 1 1 d . . . . .
H24 H 0.059573 0.120468 0.767957 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2103(4) 0.1079(2) 0.7479(2) 0.0534(12) Uani 1 1 d . . . . .
H25 H 0.216646 0.115021 0.708049 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2955(3) 0.09361(18) 0.7700(2) 0.0391(9) Uani 1 1 d . . . . .
H26 H 0.359957 0.090167 0.745051 0.047 Uiso 1 1 calc R U . . .
C27 C 0.8634(3) 0.08631(17) 0.53647(16) 0.0304(8) Uani 1 1 d . . . . .
H27A H 0.887545 0.079743 0.494169 0.036 Uiso 1 1 calc R U . . .
H27B H 0.853205 0.128338 0.546054 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9388(3) 0.04925(17) 0.56693(16) 0.0309(8) Uani 1 1 d . . . . .
H28A H 1.001648 0.062750 0.558721 0.037 Uiso 1 1 calc R U . . .
H28B H 0.954839 0.007679 0.553982 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8921(3) 0.13004(16) 0.66436(16) 0.0283(7) Uani 1 1 d . . . . .
C30 C 0.9722(3) 0.15197(18) 0.6368(2) 0.0407(10) Uani 1 1 d . . . . .
H30 H 1.021483 0.129741 0.605875 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9821(4) 0.2061(2) 0.6534(2) 0.0469(11) Uani 1 1 d . . . . .
H31 H 1.038423 0.220262 0.634426 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9098(4) 0.23916(18) 0.6976(2) 0.0410(10) Uani 1 1 d . . . . .
H32 H 0.915041 0.276643 0.708406 0.049 Uiso 1 1 calc R U . . .
C33 C 0.8304(4) 0.21752(19) 0.7257(2) 0.0431(10) Uani 1 1 d . . . . .
H33 H 0.781804 0.239676 0.756851 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8201(3) 0.16353(17) 0.70908(17) 0.0341(8) Uani 1 1 d . . . . .
H34 H 0.763861 0.149493 0.728345 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9631(3) 0.00799(16) 0.67954(17) 0.0297(8) Uani 1 1 d . . . . .
C36 C 1.0138(3) -0.04766(17) 0.65495(19) 0.0346(8) Uani 1 1 d . . . . .
H36 H 1.009913 -0.057744 0.617367 0.042 Uiso 1 1 calc R U . . .
C37 C 1.0690(4) -0.0879(2) 0.6846(2) 0.0484(11) Uani 1 1 d . . . . .
H37 H 1.104155 -0.125181 0.667028 0.058 Uiso 1 1 calc R U . . .
C38 C 1.0739(4) -0.0745(2) 0.7399(2) 0.0538(13) Uani 1 1 d . . . . .
H38 H 1.110435 -0.102870 0.760736 0.065 Uiso 1 1 calc R U . . .
C39 C 1.0249(4) -0.0194(2) 0.7647(2) 0.0516(12) Uani 1 1 d . . . . .
H39 H 1.029008 -0.009532 0.802319 0.062 Uiso 1 1 calc R U . . .
C40 C 0.9702(3) 0.0213(2) 0.73471(18) 0.0389(9) Uani 1 1 d . . . . .
H40 H 0.936870 0.058987 0.752014 0.047 Uiso 1 1 calc R U . . .
C41 C 0.7553(3) 0.00484(15) 0.50971(16) 0.0264(7) Uani 1 1 d . . . . .
C42 C 0.7173(3) -0.04361(18) 0.52836(17) 0.0349(8) Uani 1 1 d . . . . .
H42 H 0.689981 -0.047217 0.568195 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7196(4) -0.08662(19) 0.48847(19) 0.0411(10) Uani 1 1 d . . . . .
H43 H 0.693601 -0.119432 0.501290 0.049 Uiso 1 1 calc R U . . .
C44 C 0.7593(3) -0.08194(19) 0.43054(19) 0.0409(10) Uani 1 1 d . . . . .
H44 H 0.760931 -0.111615 0.403714 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7965(3) -0.03439(19) 0.41154(17) 0.0385(9) Uani 1 1 d . . . . .
H45 H 0.823765 -0.031146 0.371631 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7939(3) 0.00903(17) 0.45106(16) 0.0322(8) Uani 1 1 d . . . . .
H46 H 0.819005 0.042010 0.437718 0.039 Uiso 1 1 calc R U . . .
C47 C 0.6475(3) 0.12304(15) 0.54612(15) 0.0288(7) Uani 1 1 d . . . . .
C48 C 0.6682(3) 0.16939(17) 0.51247(18) 0.0358(9) Uani 1 1 d . . . . .
H48 H 0.735690 0.170437 0.495644 0.043 Uiso 1 1 calc R U . . .
C49 C 0.5892(4) 0.21437(18) 0.5036(2) 0.0435(10) Uani 1 1 d . . . . .
H49 H 0.603209 0.245775 0.480229 0.052 Uiso 1 1 calc R U . . .
C50 C 0.4911(4) 0.21359(18) 0.5283(2) 0.0422(10) Uani 1 1 d . . . . .
H50 H 0.437800 0.244554 0.522421 0.051 Uiso 1 1 calc R U . . .
C51 C 0.4706(3) 0.16765(18) 0.56168(19) 0.0385(9) Uani 1 1 d . . . . .
H51 H 0.403004 0.166928 0.578570 0.046 Uiso 1 1 calc R U . . .
C52 C 0.5481(3) 0.12259(17) 0.57068(16) 0.0325(8) Uani 1 1 d . . . . .
H52 H 0.533289 0.091173 0.593775 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5217(3) -0.00380(15) 0.68952(15) 0.0246(7) Uani 1 1 d . . . . .
C54 C 0.4599(3) -0.03485(16) 0.66387(16) 0.0289(7) Uani 1 1 d . . . . .
C55 C 0.4699(3) -0.03737(18) 0.60449(17) 0.0347(8) Uani 1 1 d . . . . .
H55 H 0.513227 -0.017388 0.579886 0.042 Uiso 1 1 calc R U . . .
C56 C 0.4162(3) -0.0691(2) 0.5815(2) 0.0441(10) Uani 1 1 d . . . . .
H56 H 0.423216 -0.070898 0.540965 0.053 Uiso 1 1 calc R U . . .
C57 C 0.3533(4) -0.0980(2) 0.6165(2) 0.0478(11) Uani 1 1 d . . . . .
H57 H 0.317225 -0.119872 0.600228 0.057 Uiso 1 1 calc R U . . .
C58 C 0.3423(4) -0.0953(2) 0.6754(2) 0.0465(11) Uani 1 1 d . . . . .
H58 H 0.298492 -0.115325 0.699647 0.056 Uiso 1 1 calc R U . . .
C59 C 0.3950(3) -0.06356(19) 0.69908(19) 0.0380(9) Uani 1 1 d . . . . .
H59 H 0.386550 -0.061405 0.739686 0.046 Uiso 1 1 calc R U . . .
C60 C 0.5620(3) 0.14510(15) 0.71268(15) 0.0240(7) Uani 1 1 d . . . . .
C61 C 0.5065(3) 0.20591(15) 0.70062(15) 0.0266(7) Uani 1 1 d . . . . .
C62 C 0.5570(3) 0.24080(16) 0.66338(17) 0.0331(8) Uani 1 1 d . . . . .
H62 H 0.626422 0.226775 0.645927 0.040 Uiso 1 1 calc R U . . .
C63 C 0.5064(4) 0.29572(17) 0.65175(19) 0.0396(9) Uani 1 1 d . . . . .
H63 H 0.541435 0.319468 0.626505 0.047 Uiso 1 1 calc R U . . .
C64 C 0.4047(4) 0.31664(17) 0.6767(2) 0.0413(10) Uani 1 1 d . . . . .
H64 H 0.369975 0.354340 0.668234 0.050 Uiso 1 1 calc R U . . .
C65 C 0.3546(3) 0.28201(18) 0.71379(19) 0.0384(9) Uani 1 1 d . . . . .
H65 H 0.285072 0.295953 0.730988 0.046 Uiso 1 1 calc R U . . .
C66 C 0.4057(3) 0.22683(16) 0.72608(17) 0.0316(8) Uani 1 1 d . . . . .
H66 H 0.371077 0.203448 0.752065 0.038 Uiso 1 1 calc R U . . .
C67 C 0.8187(3) -0.08913(16) 0.66233(17) 0.0296(8) Uani 1 1 d . . . . .
C68 C 0.8839(3) -0.14595(16) 0.63301(18) 0.0325(8) Uani 1 1 d . . . . .
C69 C 0.9284(3) -0.14916(17) 0.57460(19) 0.0364(9) Uani 1 1 d . . . . .
H69 H 0.916685 -0.115584 0.552264 0.044 Uiso 1 1 calc R U . . .
C70 C 0.9902(4) -0.2015(2) 0.5488(2) 0.0475(11) Uani 1 1 d . . . . .
H70 H 1.021275 -0.203533 0.508779 0.057 Uiso 1 1 calc R U . . .
C71 C 1.0068(4) -0.25082(19) 0.5809(2) 0.0514(12) Uani 1 1 d . . . . .
H71 H 1.049477 -0.286492 0.563040 0.062 Uiso 1 1 calc R U . . .
C72 C 0.9611(4) -0.24797(19) 0.6388(2) 0.0489(11) Uani 1 1 d . . . . .
H72 H 0.971635 -0.281917 0.660730 0.059 Uiso 1 1 calc R U . . .
C73 C 0.8998(3) -0.19576(18) 0.6652(2) 0.0400(9) Uani 1 1 d . . . . .
H73 H 0.868675 -0.193955 0.705135 0.048 Uiso 1 1 calc R U . . .
C74 C 0.6894(3) 0.09144(15) 0.85495(15) 0.0261(7) Uani 1 1 d . . . . .
C75 C 0.7075(3) 0.12159(16) 0.90500(16) 0.0302(8) Uani 1 1 d . . . . .
C76 C 0.6284(3) 0.14491(18) 0.95178(17) 0.0350(8) Uani 1 1 d . . . . .
H76 H 0.562486 0.141317 0.952754 0.042 Uiso 1 1 calc R U . . .
C77 C 0.6469(4) 0.1735(2) 0.99703(19) 0.0477(11) Uani 1 1 d . . . . .
H77 H 0.593030 0.189976 1.028724 0.057 Uiso 1 1 calc R U . . .
C78 C 0.7419(4) 0.1781(2) 0.9964(2) 0.0556(13) Uani 1 1 d . . . . .
H78 H 0.753738 0.197602 1.027611 0.067 Uiso 1 1 calc R U . . .
C79 C 0.8208(4) 0.1544(2) 0.9502(2) 0.0555(13) Uani 1 1 d . . . . .
H79 H 0.886962 0.157228 0.949830 0.067 Uiso 1 1 calc R U . . .
C80 C 0.8028(3) 0.1264(2) 0.9045(2) 0.0439(10) Uani 1 1 d . . . . .
H80 H 0.856769 0.110540 0.872655 0.053 Uiso 1 1 calc R U . . .
Ru3 Ru 0.13111(2) 0.51954(2) 0.23279(2) 0.02544(6) Uani 1 1 d . . . . .
Ru4 Ru 0.37608(2) 0.47814(2) 0.28312(2) 0.02464(6) Uani 1 1 d . . . . .
P5 P 0.02033(7) 0.46359(4) 0.25104(5) 0.0305(2) Uani 1 1 d . . . . .
P6 P 0.05624(8) 0.55152(4) 0.16064(4) 0.0306(2) Uani 1 1 d . . . . .
P7 P 0.39260(7) 0.50932(4) 0.36779(4) 0.02757(18) Uani 1 1 d . . . . .
P8 P 0.54306(7) 0.46358(4) 0.25703(4) 0.02750(18) Uani 1 1 d . . . . .
O10 O 0.2363(2) 0.46028(11) 0.17188(12) 0.0312(6) Uani 1 1 d . . . . .
O11 O 0.3816(2) 0.44029(12) 0.20111(12) 0.0344(6) Uani 1 1 d . . . . .
O12 O 0.3935(2) 0.39342(10) 0.31476(12) 0.0306(6) Uani 1 1 d . . . . .
O13 O 0.2342(2) 0.38708(13) 0.32974(16) 0.0462(8) Uani 1 1 d . . . . .
O14 O 0.2226(2) 0.58210(11) 0.21426(12) 0.0309(6) Uani 1 1 d . . . . .
O15 O 0.36196(19) 0.56051(10) 0.24917(11) 0.0281(5) Uani 1 1 d . . . . .
O16 O 0.02660(19) 0.58342(11) 0.29214(11) 0.0294(5) Uani 1 1 d . . . . .
O17 O 0.0917(2) 0.56384(14) 0.36921(13) 0.0444(7) Uani 1 1 d . . . . .
O18 O 0.21334(18) 0.48998(11) 0.29965(11) 0.0274(5) Uani 1 1 d . . . . .
C101 C -0.0346(4) 0.50831(18) 0.1554(2) 0.0432(10) Uani 1 1 d . . . . .
H10A H -0.085701 0.530323 0.135774 0.052 Uiso 1 1 calc R U . . .
H10B H 0.000023 0.470949 0.133472 0.052 Uiso 1 1 calc R U . . .
C102 C -0.0833(3) 0.49713(18) 0.2170(2) 0.0416(10) Uani 1 1 d . . . . .
H10C H -0.127874 0.470423 0.217575 0.050 Uiso 1 1 calc R U . . .
H10D H -0.123494 0.534251 0.237758 0.050 Uiso 1 1 calc R U . . .
C103 C 0.0586(3) 0.38770(16) 0.22178(19) 0.0369(9) Uani 1 1 d . . . . .
C104 C 0.1525(4) 0.3549(2) 0.2218(2) 0.0497(12) Uani 1 1 d . . . . .
H104 H 0.197437 0.372044 0.235715 0.060 Uiso 1 1 calc R U . . .
C105 C 0.1834(4) 0.2967(2) 0.2018(3) 0.0645(16) Uani 1 1 d . . . . .
H105 H 0.248163 0.274278 0.203442 0.077 Uiso 1 1 calc R U . . .
C106 C 0.1224(6) 0.2718(2) 0.1800(3) 0.0761(19) Uani 1 1 d . . . . .
H106 H 0.144588 0.232481 0.165411 0.091 Uiso 1 1 calc R U . . .
C107 C 0.0278(6) 0.3042(3) 0.1791(4) 0.094(3) Uani 1 1 d . . . . .
H107 H -0.015540 0.286903 0.163882 0.113 Uiso 1 1 calc R U . . .
C108 C -0.0051(5) 0.3618(2) 0.2004(3) 0.0682(18) Uani 1 1 d . . . . .
H108 H -0.071069 0.383475 0.200297 0.082 Uiso 1 1 calc R U . . .
C109 C -0.0454(3) 0.45654(16) 0.32566(11) 0.0461(9) Uani 0.873(5) 1 d G . P A 1
C110 C 0.0058(2) 0.41695(15) 0.35865(15) 0.0426(12) Uani 0.873(5) 1 d G U P A 1
H110 H 0.070675 0.393425 0.341730 0.051 Uiso 0.873(5) 1 calc R U P A 1
C111 C -0.0381(3) 0.41176(15) 0.41641(14) 0.0538(15) Uani 0.873(5) 1 d G U P A
1
H111 H -0.003164 0.384700 0.438965 0.065 Uiso 0.873(5) 1 calc R U P A 1
C112 C -0.1331(3) 0.44618(17) 0.44117(12) 0.0461(9) Uani 0.873(5) 1 d G . P A 1
H112 H -0.163056 0.442638 0.480650 0.055 Uiso 0.873(5) 1 calc R U P A 1
C113 C -0.1842(2) 0.48578(17) 0.40818(15) 0.0648(18) Uani 0.873(5) 1 d G U P A
1
H113 H -0.249109 0.509301 0.425100 0.078 Uiso 0.873(5) 1 calc R U P A 1
C114 C -0.1403(3) 0.49096(15) 0.35042(15) 0.0488(13) Uani 0.873(5) 1 d G U P A
1
H114 H -0.175270 0.518026 0.327865 0.059 Uiso 0.873(5) 1 calc R U P A 1
C209 C -0.038(2) 0.4504(12) 0.3308(9) 0.0461(9) Uani 0.127(5) 1 d G . P A 2
C210 C -0.116(2) 0.4221(13) 0.3391(10) 0.061(11) Uani 0.127(5) 1 d G U P A 2
H210 H -0.140136 0.413291 0.307190 0.074 Uiso 0.127(5) 1 calc R U P A 2
C211 C -0.1584(19) 0.4068(12) 0.3941(12) 0.060(11) Uani 0.127(5) 1 d G U P A 2
H211 H -0.211443 0.387470 0.399747 0.071 Uiso 0.127(5) 1 calc R U P A 2
C212 C -0.123(2) 0.4197(12) 0.4408(9) 0.0461(9) Uani 0.127(5) 1 d G . P A 2
H212 H -0.151986 0.409262 0.478341 0.055 Uiso 0.127(5) 1 calc R U P A 2
C213 C -0.045(2) 0.4480(12) 0.4325(10) 0.064(12) Uani 0.127(5) 1 d G U P A 2
H213 H -0.021221 0.456877 0.464378 0.077 Uiso 0.127(5) 1 calc R U P A 2
C214 C -0.0030(17) 0.4634(12) 0.3775(11) 0.047(9) Uani 0.127(5) 1 d G U P A 2
H214 H 0.050087 0.482699 0.371822 0.057 Uiso 0.127(5) 1 calc R U P A 2
C115 C -0.0191(3) 0.62767(16) 0.16482(18) 0.0309(8) Uani 1 1 d . . . . .
C116 C -0.0964(3) 0.64517(19) 0.1367(2) 0.0436(10) Uani 1 1 d . . . . .
H116 H -0.112306 0.617070 0.114822 0.052 Uiso 1 1 calc R U . . .
C117 C -0.1506(4) 0.7028(2) 0.1400(2) 0.0501(12) Uani 1 1 d . . . . .
H117 H -0.203355 0.714100 0.120635 0.060 Uiso 1 1 calc R U . . .
C118 C -0.1274(4) 0.74379(18) 0.1719(2) 0.0459(11) Uani 1 1 d . . . . .
H118 H -0.164970 0.783294 0.174852 0.055 Uiso 1 1 calc R U . . .
C119 C -0.0502(4) 0.72748(19) 0.1991(2) 0.0453(11) Uani 1 1 d . . . . .
H119 H -0.033678 0.755884 0.220302 0.054 Uiso 1 1 calc R U . . .
C120 C 0.0040(3) 0.66958(18) 0.19573(19) 0.0383(9) Uani 1 1 d . . . . .
H120 H 0.057255 0.658627 0.214764 0.046 Uiso 1 1 calc R U . . .
C121 C 0.1361(4) 0.54695(18) 0.08764(19) 0.0409(10) Uani 1 1 d . . . . .
C122 C 0.1015(5) 0.5382(3) 0.0391(2) 0.0618(14) Uani 1 1 d . . . . .
H122 H 0.035781 0.532551 0.043465 0.074 Uiso 1 1 calc R U . . .
C123 C 0.1634(6) 0.5377(3) -0.0156(3) 0.079(2) Uani 1 1 d . . . . .
H123 H 0.140491 0.530448 -0.048481 0.095 Uiso 1 1 calc R U . . .
C124 C 0.2574(5) 0.5477(3) -0.0227(2) 0.0714(18) Uani 1 1 d . . . . .
H124 H 0.298352 0.548775 -0.060253 0.086 Uiso 1 1 calc R U . . .
C125 C 0.2914(4) 0.5560(2) 0.0250(2) 0.0579(14) Uani 1 1 d . . . . .
H125 H 0.356740 0.562243 0.020423 0.069 Uiso 1 1 calc R U . . .
C126 C 0.2314(4) 0.55551(19) 0.07996(19) 0.0422(10) Uani 1 1 d . . . . .
H126 H 0.256266 0.561105 0.112596 0.051 Uiso 1 1 calc R U . . .
C127 C 0.5950(3) 0.46376(18) 0.32066(18) 0.0340(8) Uani 1 1 d . . . . .
H12A H 0.598855 0.425769 0.339414 0.041 Uiso 1 1 calc R U . . .
H12B H 0.663285 0.470561 0.309442 0.041 Uiso 1 1 calc R U . . .
C128 C 0.5241(3) 0.51329(17) 0.36193(18) 0.0332(8) Uani 1 1 d . . . . .
H12C H 0.533447 0.551551 0.347173 0.040 Uiso 1 1 calc R U . . .
H12D H 0.539399 0.509408 0.400383 0.040 Uiso 1 1 calc R U . . .
C129 C 0.3269(3) 0.58108(17) 0.40355(17) 0.0330(8) Uani 1 1 d . . . . .
C130 C 0.2684(3) 0.62363(18) 0.3776(2) 0.0399(9) Uani 1 1 d . . . . .
H130 H 0.257052 0.615410 0.341268 0.048 Uiso 1 1 calc R U . . .
C131 C 0.2258(4) 0.6789(2) 0.4046(2) 0.0490(11) Uani 1 1 d . . . . .
H131 H 0.185243 0.708088 0.386638 0.059 Uiso 1 1 calc R U . . .
C132 C 0.2419(4) 0.6913(2) 0.4568(2) 0.0501(12) Uani 1 1 d . . . . .
H132 H 0.212713 0.729008 0.474839 0.060 Uiso 1 1 calc R U . . .
C133 C 0.3003(4) 0.6493(2) 0.4834(2) 0.0500(12) Uani 1 1 d . . . . .
H133 H 0.311506 0.658113 0.519590 0.060 Uiso 1 1 calc R U . . .
C134 C 0.3429(4) 0.59384(19) 0.45700(18) 0.0411(10) Uani 1 1 d . . . . .
H134 H 0.382810 0.564702 0.475380 0.049 Uiso 1 1 calc R U . . .
C135 C 0.3676(3) 0.45972(17) 0.42637(18) 0.0359(9) Uani 1 1 d . . . . .
C136 C 0.4419(4) 0.4262(2) 0.4515(2) 0.0453(11) Uani 1 1 d . . . . .
H136 H 0.508939 0.430330 0.439829 0.054 Uiso 1 1 calc R U . . .
C137 C 0.4179(5) 0.3870(2) 0.4934(2) 0.0593(14) Uani 1 1 d . . . . .
H137 H 0.468000 0.364594 0.510715 0.071 Uiso 1 1 calc R U . . .
C138 C 0.3208(5) 0.3809(2) 0.5095(2) 0.0637(16) Uani 1 1 d . . . . .
H138 H 0.304143 0.354214 0.538161 0.076 Uiso 1 1 calc R U . . .
C139 C 0.2476(5) 0.4129(2) 0.4847(2) 0.0598(14) Uani 1 1 d . . . . .
H139 H 0.181115 0.407908 0.496080 0.072 Uiso 1 1 calc R U . . .
C140 C 0.2703(4) 0.4526(2) 0.4431(2) 0.0452(10) Uani 1 1 d . . . . .
H140 H 0.219486 0.474744 0.426139 0.054 Uiso 1 1 calc R U . . .
C141 C 0.6220(3) 0.39645(17) 0.21645(18) 0.0331(8) Uani 1 1 d . . . . .
C142 C 0.7110(3) 0.39683(19) 0.1769(2) 0.0405(9) Uani 1 1 d . . . . .
H142 H 0.731782 0.432282 0.170132 0.049 Uiso 1 1 calc R U . . .
C143 C 0.7699(4) 0.3455(2) 0.1472(2) 0.0494(11) Uani 1 1 d . . . . .
H143 H 0.830943 0.346119 0.120268 0.059 Uiso 1 1 calc R U . . .
C144 C 0.7407(4) 0.2936(2) 0.1564(3) 0.0566(14) Uani 1 1 d . . . . .
H144 H 0.780419 0.258791 0.135384 0.068 Uiso 1 1 calc R U . . .
C145 C 0.6537(4) 0.2929(2) 0.1962(3) 0.0672(18) Uani 1 1 d . . . . .
H145 H 0.634078 0.257174 0.203563 0.081 Uiso 1 1 calc R U . . .
C146 C 0.5937(4) 0.34416(19) 0.2261(3) 0.0526(13) Uani 1 1 d . . . . .
H146 H 0.533136 0.343168 0.253286 0.063 Uiso 1 1 calc R U . . .
C147 C 0.5877(3) 0.51876(16) 0.21136(17) 0.0298(8) Uani 1 1 d . . . . .
C148 C 0.5592(3) 0.52684(17) 0.15877(18) 0.0351(8) Uani 1 1 d . . . . .
H148 H 0.515908 0.505290 0.149226 0.042 Uiso 1 1 calc R U . . .
C149 C 0.5945(4) 0.5664(2) 0.1207(2) 0.0432(10) Uani 1 1 d . . . . .
H149 H 0.576579 0.571240 0.084707 0.052 Uiso 1 1 calc R U . . .
C150 C 0.6555(4) 0.5989(2) 0.1350(2) 0.0456(11) Uani 1 1 d . . . . .
H150 H 0.679246 0.625948 0.108705 0.055 Uiso 1 1 calc R U . . .
C151 C 0.6821(3) 0.5922(2) 0.1871(2) 0.0445(10) Uani 1 1 d . . . . .
H151 H 0.723722 0.614774 0.196839 0.053 Uiso 1 1 calc R U . . .
C152 C 0.6479(3) 0.55257(18) 0.22523(19) 0.0354(9) Uani 1 1 d . . . . .
H152 H 0.665866 0.548382 0.261276 0.042 Uiso 1 1 calc R U . . .
C153 C 0.3276(3) 0.43769(16) 0.16667(17) 0.0298(8) Uani 1 1 d . . . . .
C154 C 0.3804(3) 0.40210(17) 0.11089(17) 0.0339(8) Uani 1 1 d . . . . .
C155 C 0.4819(4) 0.3762(2) 0.1002(2) 0.0462(11) Uani 1 1 d . . . . .
H155 H 0.518807 0.380120 0.127783 0.055 Uiso 1 1 calc R U . . .
C156 C 0.5301(4) 0.3440(2) 0.0485(2) 0.0558(13) Uani 1 1 d . . . . .
H156 H 0.599801 0.325993 0.041103 0.067 Uiso 1 1 calc R U . . .
C157 C 0.4771(4) 0.3384(2) 0.0082(2) 0.0554(14) Uani 1 1 d . . . . .
H157 H 0.510054 0.316826 -0.026992 0.066 Uiso 1 1 calc R U . . .
C158 C 0.3754(4) 0.3646(2) 0.0195(2) 0.0519(12) Uani 1 1 d . . . . .
H158 H 0.338591 0.360864 -0.008248 0.062 Uiso 1 1 calc R U . . .
C159 C 0.3267(4) 0.39622(18) 0.07081(19) 0.0414(10) Uani 1 1 d . . . . .
H159 H 0.256820 0.413741 0.078351 0.050 Uiso 1 1 calc R U . . .
C160 C 0.3238(3) 0.36779(16) 0.33148(18) 0.0329(8) Uani 1 1 d . . . . .
C161 C 0.3520(3) 0.30876(16) 0.35628(17) 0.0313(8) Uani 1 1 d . . . . .
C162 C 0.4485(3) 0.28614(18) 0.3630(2) 0.0385(9) Uani 1 1 d . . . . .
H162 H 0.497919 0.308031 0.352572 0.046 Uiso 1 1 calc R U . . .
C163 C 0.4720(4) 0.23131(19) 0.3851(2) 0.0446(10) Uani 1 1 d . . . . .
H163 H 0.538619 0.215199 0.388709 0.054 Uiso 1 1 calc R U . . .
C164 C 0.4010(4) 0.19984(18) 0.4019(2) 0.0453(11) Uani 1 1 d . . . . .
H164 H 0.418260 0.162436 0.417421 0.054 Uiso 1 1 calc R U . . .
C165 C 0.3043(4) 0.22268(19) 0.3962(2) 0.0455(11) Uani 1 1 d . . . . .
H165 H 0.254576 0.201144 0.407994 0.055 Uiso 1 1 calc R U . . .
C166 C 0.2800(3) 0.27721(18) 0.37321(18) 0.0374(9) Uani 1 1 d . . . . .
H166 H 0.213573 0.292934 0.369086 0.045 Uiso 1 1 calc R U . . .
C167 C 0.3020(3) 0.59087(15) 0.22253(16) 0.0272(7) Uani 1 1 d . . . . .
C168 C 0.3326(3) 0.64476(15) 0.19745(16) 0.0273(7) Uani 1 1 d . . . . .
C169 C 0.2881(3) 0.67493(16) 0.15590(17) 0.0335(8) Uani 1 1 d . . . . .
H169 H 0.236829 0.662224 0.143863 0.040 Uiso 1 1 calc R U . . .
C170 C 0.3188(3) 0.72371(17) 0.13203(19) 0.0377(9) Uani 1 1 d . . . . .
H170 H 0.289547 0.743856 0.103094 0.045 Uiso 1 1 calc R U . . .
C171 C 0.3923(3) 0.74286(17) 0.15060(19) 0.0375(9) Uani 1 1 d . . . . .
H171 H 0.412565 0.776526 0.134754 0.045 Uiso 1 1 calc R U . . .
C172 C 0.4359(3) 0.71335(17) 0.19176(18) 0.0360(9) Uani 1 1 d . . . . .
H172 H 0.486385 0.726573 0.204124 0.043 Uiso 1 1 calc R U . . .
C173 C 0.4065(3) 0.66435(16) 0.21539(17) 0.0311(8) Uani 1 1 d . . . . .
H173 H 0.436969 0.644125 0.243877 0.037 Uiso 1 1 calc R U . . .
C174 C 0.0292(3) 0.59285(16) 0.34356(18) 0.0316(8) Uani 1 1 d . . . . .
C175 C -0.0505(3) 0.64343(16) 0.37653(17) 0.0307(8) Uani 1 1 d . . . . .
C176 C -0.1263(3) 0.67472(17) 0.35326(19) 0.0355(9) Uani 1 1 d . . . . .
H176 H -0.129255 0.664521 0.315524 0.043 Uiso 1 1 calc R U . . .
C177 C -0.1990(3) 0.72131(18) 0.3844(2) 0.0396(9) Uani 1 1 d . . . . .
H177 H -0.251369 0.742645 0.368061 0.048 Uiso 1 1 calc R U . . .
C178 C -0.1944(3) 0.73623(18) 0.4393(2) 0.0414(10) Uani 1 1 d . . . . .
H178 H -0.243741 0.767803 0.460849 0.050 Uiso 1 1 calc R U . . .
C179 C -0.1180(3) 0.70516(19) 0.46261(19) 0.0420(10) Uani 1 1 d . . . . .
H179 H -0.114819 0.715637 0.500216 0.050 Uiso 1 1 calc R U . . .
C180 C -0.0455(3) 0.65866(18) 0.43171(19) 0.0378(9) Uani 1 1 d . . . . .
H180 H 0.006945 0.637452 0.448047 0.045 Uiso 1 1 calc R U . . .
O80 O 0.6673(6) 0.3180(4) 0.3853(3) 0.100(2) Uani 0.744(8) 1 d . U P B 1
C81 C 0.7436(8) 0.2999(5) 0.3480(5) 0.061(2) Uani 0.744(8) 1 d D U P B 1
C82 C 0.7748(13) 0.2402(5) 0.3223(8) 0.134(6) Uani 0.744(8) 1 d D U P B 1
H82A H 0.788986 0.212234 0.351947 0.201 Uiso 0.744(8) 1 calc R U P B 1
H82B H 0.835404 0.236371 0.291229 0.201 Uiso 0.744(8) 1 calc R U P B 1
H82C H 0.720884 0.232043 0.306778 0.201 Uiso 0.744(8) 1 calc R U P B 1
C83 C 0.8028(8) 0.3407(5) 0.3211(6) 0.086(4) Uani 0.744(8) 1 d D U P B 1
H83A H 0.780090 0.356307 0.286867 0.130 Uiso 0.744(8) 1 calc R U P B 1
H83B H 0.873886 0.320225 0.309756 0.130 Uiso 0.744(8) 1 calc R U P B 1
H83C H 0.793974 0.372987 0.348592 0.130 Uiso 0.744(8) 1 calc R U P B 1
O80A O 0.7342(18) 0.2613(12) 0.3880(10) 0.100(2) Uani 0.256(8) 1 d . U P B 2
C81A C 0.773(4) 0.281(2) 0.3393(18) 0.103(17) Uani 0.256(8) 1 d D U P B 2
C82A C 0.807(3) 0.2429(14) 0.2874(13) 0.079(9) Uani 0.256(8) 1 d D U P B 2
H82D H 0.784972 0.206423 0.295534 0.118 Uiso 0.256(8) 1 calc R U P B 2
H82E H 0.879882 0.234028 0.274881 0.118 Uiso 0.256(8) 1 calc R U P B 2
H82F H 0.777196 0.262637 0.256768 0.118 Uiso 0.256(8) 1 calc R U P B 2
C83A C 0.794(4) 0.3365(18) 0.3518(19) 0.111(16) Uani 0.256(8) 1 d D U P B 2
H83D H 0.764950 0.347994 0.392560 0.166 Uiso 0.256(8) 1 calc R U P B 2
H83E H 0.764174 0.366615 0.327888 0.166 Uiso 0.256(8) 1 calc R U P B 2
H83F H 0.866685 0.332245 0.343150 0.166 Uiso 0.256(8) 1 calc R U P B 2
O81 O 0.0731(8) 0.7736(4) -0.0472(4) 0.175(4) Uani 1 1 d . U . . .
C84 C 0.0274(9) 0.7395(7) -0.0081(5) 0.157(5) Uani 1 1 d D U . . .
C85 C 0.0933(7) 0.7086(4) 0.0271(4) 0.104(3) Uani 1 1 d D U . . .
H85A H 0.086838 0.668160 0.030860 0.157 Uiso 1 1 calc R U . . .
H85B H 0.074300 0.728080 0.065349 0.157 Uiso 1 1 calc R U . . .
H85C H 0.162907 0.708780 0.008684 0.157 Uiso 1 1 calc R U . . .
C86 C -0.0633(13) 0.7827(8) 0.0100(8) 0.146(7) Uani 0.6 1 d D U P C 1
H86A H -0.095872 0.776134 0.049706 0.220 Uiso 0.6 1 calc R U P C 1
H86B H -0.107967 0.780398 -0.015296 0.220 Uiso 0.6 1 calc R U P C 1
H86C H -0.049048 0.821414 0.008016 0.220 Uiso 0.6 1 calc R U P C 1
C86A C -0.0323(18) 0.7022(12) -0.0240(9) 0.116(8) Uani 0.4 1 d D U P C 2
H86D H -0.085096 0.698214 0.009597 0.175 Uiso 0.4 1 calc R U P C 2
H86E H 0.011169 0.663572 -0.037375 0.175 Uiso 0.4 1 calc R U P C 2
H86F H -0.062960 0.719984 -0.054946 0.175 Uiso 0.4 1 calc R U P C 2
O91 O 0.7339(10) 0.1203(5) 0.1542(6) 0.115(4) Uani 0.5 1 d . U P D -1
C91 C 0.8700(12) 0.0646(5) 0.0613(6) 0.073(4) Uani 0.5 1 d D U P D -1
H91A H 0.935963 0.071649 0.043674 0.110 Uiso 0.5 1 calc R U P D -1
H91B H 0.878304 0.024303 0.073840 0.110 Uiso 0.5 1 calc R U P D -1
H91C H 0.828528 0.070866 0.033076 0.110 Uiso 0.5 1 calc R U P D -1
C92 C 0.8191(15) 0.1067(7) 0.1132(8) 0.115(6) Uani 0.5 1 d D U P D -1
C93 C 0.8747(10) 0.1475(5) 0.1127(7) 0.073(3) Uani 0.5 1 d D U P D -1
H93A H 0.925766 0.143276 0.076318 0.109 Uiso 0.5 1 calc R U P D -1
H93B H 0.907510 0.141397 0.144947 0.109 Uiso 0.5 1 calc R U P D -1
H93C H 0.830339 0.186881 0.116510 0.109 Uiso 0.5 1 calc R U P D -1
C94 C 0.8499(15) 0.0526(9) 0.1048(9) 0.045(2) Uiso 0.25 1 d D . P E -2
H94A H 0.803008 0.090448 0.103513 0.068 Uiso 0.25 1 calc R U P E -2
H94B H 0.812187 0.023626 0.120092 0.068 Uiso 0.25 1 calc R U P E -2
H94C H 0.894357 0.056475 0.129651 0.068 Uiso 0.25 1 calc R U P E -2
C95 C 0.9093(15) 0.0340(8) 0.0472(8) 0.045(2) Uiso 0.25 1 d D . P E -2
H95A H 0.859354 0.034237 0.024105 0.055 Uiso 0.25 1 calc R U P E -2
H95B H 0.940399 0.066637 0.033534 0.055 Uiso 0.25 1 calc R U P E -2
C96 C 0.9857(14) -0.0169(8) 0.0274(8) 0.045(2) Uiso 0.25 1 d D . P E -2
H96A H 0.956777 -0.051162 0.026818 0.055 Uiso 0.25 1 calc R U P E -2
H96B H 1.033530 -0.024804 0.052598 0.055 Uiso 0.25 1 calc R U P E -2
C97 C 1.0357(14) -0.0050(9) -0.0308(8) 0.045(2) Uiso 0.25 1 d D . P E -2
H97A H 0.982867 0.003823 -0.052708 0.055 Uiso 0.25 1 calc R U P E -2
H97B H 1.055579 0.032036 -0.027168 0.055 Uiso 0.25 1 calc R U P E -2
C98 C 1.1215(17) -0.0435(10) -0.0683(9) 0.045(2) Uiso 0.25 1 d D . P E -2
H98A H 1.117936 -0.080965 -0.049644 0.055 Uiso 0.25 1 calc R U P E -2
H98B H 1.176202 -0.031818 -0.055568 0.055 Uiso 0.25 1 calc R U P E -2
C99 C 1.1749(15) -0.0655(9) -0.1269(8) 0.045(2) Uiso 0.25 1 d D . P E -2
H99A H 1.236663 -0.094749 -0.125719 0.068 Uiso 0.25 1 calc R U P E -2
H99B H 1.132021 -0.083460 -0.144131 0.068 Uiso 0.25 1 calc R U P E -2
H99C H 1.191745 -0.033083 -0.150203 0.068 Uiso 0.25 1 calc R U P E -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.070(2) . ?
Ru1 O7 2.106(2) . ?
Ru1 O3 2.171(2) . ?
Ru1 O9 2.181(2) . ?
Ru1 P2 2.2351(9) . ?
Ru1 P1 2.2466(9) . ?
Ru2 O4 2.077(2) . ?
Ru2 O5 2.102(2) . ?
Ru2 O2 2.181(2) . ?
Ru2 O9 2.181(2) . ?
Ru2 P3 2.2293(9) . ?
Ru2 P4 2.2387(9) . ?
P1 C9 1.831(4) . ?
P1 C3 1.839(4) . ?
P1 C2 1.848(4) . ?
P2 C21 1.833(4) . ?
P2 C15 1.834(4) . ?
P2 C1 1.844(4) . ?
P3 C35 1.820(4) . ?
P3 C29 1.829(4) . ?
P3 C28 1.845(4) . ?
P4 C47 1.835(4) . ?
P4 C41 1.838(4) . ?
P4 C27 1.844(4) . ?
O1 C53 1.260(4) . ?
O2 C53 1.241(4) . ?
O3 C60 1.251(4) . ?
O4 C60 1.260(4) . ?
O5 C67 1.263(5) . ?
O6 C67 1.250(5) . ?
O7 C74 1.269(4) . ?
O8 C74 1.251(5) . ?
C1 C2 1.527(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.381(6) . ?
C3 C8 1.387(6) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.399(6) . ?
C9 C14 1.401(6) . ?
C10 C11 1.370(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 C20 1.390(5) . ?
C16 C17 1.396(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.393(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.376(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.523(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.379(5) . ?
C29 C34 1.391(5) . ?
C30 C31 1.392(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.392(6) . ?
C35 C36 1.400(5) . ?
C36 C37 1.376(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.390(5) . ?
C41 C42 1.398(5) . ?
C42 C43 1.394(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.391(6) . ?
C47 C48 1.392(5) . ?
C48 C49 1.397(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.498(5) . ?
C54 C59 1.387(6) . ?
C54 C55 1.393(5) . ?
C55 C56 1.385(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.369(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.519(5) . ?
C61 C66 1.382(5) . ?
C61 C62 1.391(5) . ?
C62 C63 1.379(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.508(5) . ?
C68 C69 1.385(6) . ?
C68 C73 1.394(6) . ?
C69 C70 1.388(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(6) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.504(5) . ?
C75 C80 1.376(6) . ?
C75 C76 1.393(5) . ?
C76 C77 1.391(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.369(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.385(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.388(6) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
Ru3 O10 2.084(3) . ?
Ru3 O16 2.119(2) . ?
Ru3 O14 2.160(3) . ?
Ru3 O18 2.197(3) . ?
Ru3 P5 2.2424(10) . ?
Ru3 P6 2.2547(10) . ?
Ru4 O15 2.075(2) . ?
Ru4 O12 2.103(2) . ?
Ru4 O11 2.145(3) . ?
Ru4 O18 2.188(2) . ?
Ru4 P8 2.2360(10) . ?
Ru4 P7 2.2457(10) . ?
P5 C109 1.831(3) . ?
P5 C103 1.841(4) . ?
P5 C102 1.846(4) . ?
P5 C209 1.943(19) . ?
P6 C121 1.830(5) . ?
P6 C101 1.846(4) . ?
P6 C115 1.846(4) . ?
P7 C135 1.833(4) . ?
P7 C129 1.840(4) . ?
P7 C128 1.854(4) . ?
P8 C147 1.817(4) . ?
P8 C127 1.836(4) . ?
P8 C141 1.842(4) . ?
O10 C153 1.250(5) . ?
O11 C153 1.257(5) . ?
O12 C160 1.260(5) . ?
O13 C160 1.248(5) . ?
O14 C167 1.247(5) . ?
O15 C167 1.257(5) . ?
O16 C174 1.263(5) . ?
O17 C174 1.253(5) . ?
C101 C102 1.519(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.366(6) . ?
C103 C108 1.391(7) . ?
C104 C105 1.394(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.349(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.376(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.390(8) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C209 C210 1.3900 . ?
C209 C214 1.3900 . ?
C210 C211 1.3900 . ?
C210 H210 0.9500 . ?
C211 C212 1.3900 . ?
C211 H211 0.9500 . ?
C212 C213 1.3900 . ?
C212 H212 0.9500 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
C115 C120 1.386(6) . ?
C115 C116 1.390(6) . ?
C116 C117 1.384(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.384(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.372(7) . ?
C118 H118 0.9500 . ?
C119 C120 1.390(6) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C126 1.379(7) . ?
C121 C122 1.395(7) . ?
C122 C123 1.391(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.374(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.371(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.387(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.535(5) . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C128 H12C 0.9900 . ?
C128 H12D 0.9900 . ?
C129 C130 1.376(6) . ?
C129 C134 1.398(6) . ?
C130 C131 1.396(6) . ?
C130 H130 0.9500 . ?
C131 C132 1.368(7) . ?
C131 H131 0.9500 . ?
C132 C133 1.375(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.395(6) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C140 1.388(6) . ?
C135 C136 1.403(6) . ?
C136 C137 1.388(7) . ?
C136 H136 0.9500 . ?
C137 C138 1.377(9) . ?
C137 H137 0.9500 . ?
C138 C139 1.373(9) . ?
C138 H138 0.9500 . ?
C139 C140 1.387(7) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C146 1.385(6) . ?
C141 C142 1.385(6) . ?
C142 C143 1.391(6) . ?
C142 H142 0.9500 . ?
C143 C144 1.381(7) . ?
C143 H143 0.9500 . ?
C144 C145 1.369(8) . ?
C144 H144 0.9500 . ?
C145 C146 1.395(7) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C152 1.392(6) . ?
C147 C148 1.403(6) . ?
C148 C149 1.388(6) . ?
C148 H148 0.9500 . ?
C149 C150 1.381(7) . ?
C149 H149 0.9500 . ?
C150 C151 1.379(7) . ?
C150 H150 0.9500 . ?
C151 C152 1.384(6) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C154 1.520(5) . ?
C154 C159 1.380(6) . ?
C154 C155 1.382(6) . ?
C155 C156 1.398(6) . ?
C155 H155 0.9500 . ?
C156 C157 1.375(8) . ?
C156 H156 0.9500 . ?
C157 C158 1.385(8) . ?
C157 H157 0.9500 . ?
C158 C159 1.387(6) . ?
C158 H158 0.9500 . ?
C159 H159 0.9500 . ?
C160 C161 1.504(5) . ?
C161 C166 1.382(6) . ?
C161 C162 1.385(6) . ?
C162 C163 1.383(6) . ?
C162 H162 0.9500 . ?
C163 C164 1.369(7) . ?
C163 H163 0.9500 . ?
C164 C165 1.382(7) . ?
C164 H164 0.9500 . ?
C165 C166 1.388(6) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C167 C168 1.509(5) . ?
C168 C173 1.392(5) . ?
C168 C169 1.392(6) . ?
C169 C170 1.391(6) . ?
C169 H169 0.9500 . ?
C170 C171 1.388(6) . ?
C170 H170 0.9500 . ?
C171 C172 1.372(6) . ?
C171 H171 0.9500 . ?
C172 C173 1.386(5) . ?
C172 H172 0.9500 . ?
C173 H173 0.9500 . ?
C174 C175 1.512(5) . ?
C175 C176 1.373(6) . ?
C175 C180 1.394(6) . ?
C176 C177 1.395(6) . ?
C176 H176 0.9500 . ?
C177 C178 1.384(6) . ?
C177 H177 0.9500 . ?
C178 C179 1.378(7) . ?
C178 H178 0.9500 . ?
C179 C180 1.390(6) . ?
C179 H179 0.9500 . ?
C180 H180 0.9500 . ?
O80 C81 1.216(13) . ?
C81 C83 1.467(10) . ?
C81 C82 1.471(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O80A C81A 1.29(5) . ?
C81A C82A 1.457(16) . ?
C81A C83A 1.465(16) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
O81 C84 1.370(15) . ?
C84 C86 1.414(12) . ?
C84 C85 1.456(11) . ?
C84 C86A 1.465(14) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
O91 C92 1.34(2) . ?
C91 C92 1.523(14) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.380(14) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.447(15) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.410(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.460(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.445(15) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.464(14) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

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
O1 Ru1 O7 176.74(10) . . ?
O1 Ru1 O3 88.80(10) . . ?
O7 Ru1 O3 88.76(10) . . ?
O1 Ru1 O9 91.18(9) . . ?
O7 Ru1 O9 90.96(9) . . ?
O3 Ru1 O9 89.38(9) . . ?
O1 Ru1 P2 89.75(7) . . ?
O7 Ru1 P2 88.09(7) . . ?
O3 Ru1 P2 90.19(7) . . ?
O9 Ru1 P2 178.96(7) . . ?
O1 Ru1 P1 93.81(7) . . ?
O7 Ru1 P1 88.44(7) . . ?
O3 Ru1 P1 174.55(7) . . ?
O9 Ru1 P1 95.35(7) . . ?
P2 Ru1 P1 85.04(3) . . ?
O4 Ru2 O5 176.68(10) . . ?
O4 Ru2 O2 89.26(10) . . ?
O5 Ru2 O2 88.27(10) . . ?
O4 Ru2 O9 91.40(9) . . ?
O5 Ru2 O9 90.65(9) . . ?
O2 Ru2 O9 86.24(9) . . ?
O4 Ru2 P3 96.62(7) . . ?
O5 Ru2 P3 85.68(7) . . ?
O2 Ru2 P3 172.67(7) . . ?
O9 Ru2 P3 97.94(7) . . ?
O4 Ru2 P4 87.82(7) . . ?
O5 Ru2 P4 90.04(7) . . ?
O2 Ru2 P4 91.66(7) . . ?
O9 Ru2 P4 177.77(7) . . ?
P3 Ru2 P4 84.23(3) . . ?
C9 P1 C3 101.48(17) . . ?
C9 P1 C2 105.34(18) . . ?
C3 P1 C2 102.07(17) . . ?
C9 P1 Ru1 115.68(12) . . ?
C3 P1 Ru1 123.17(13) . . ?
C2 P1 Ru1 107.14(12) . . ?
C21 P2 C15 101.54(17) . . ?
C21 P2 C1 103.51(18) . . ?
C15 P2 C1 104.40(17) . . ?
C21 P2 Ru1 120.87(13) . . ?
C15 P2 Ru1 116.10(12) . . ?
C1 P2 Ru1 108.63(12) . . ?
C35 P3 C29 103.17(18) . . ?
C35 P3 C28 105.27(17) . . ?
C29 P3 C28 103.46(17) . . ?
C35 P3 Ru2 114.93(12) . . ?
C29 P3 Ru2 121.64(13) . . ?
C28 P3 Ru2 106.77(13) . . ?
C47 P4 C41 103.11(16) . . ?
C47 P4 C27 104.99(18) . . ?
C41 P4 C27 103.34(17) . . ?
C47 P4 Ru2 116.21(12) . . ?
C41 P4 Ru2 117.60(12) . . ?
C27 P4 Ru2 110.12(13) . . ?
C53 O1 Ru1 130.5(2) . . ?
C53 O2 Ru2 140.5(2) . . ?
C60 O3 Ru1 138.7(2) . . ?
C60 O4 Ru2 131.0(2) . . ?
C67 O5 Ru2 126.6(2) . . ?
C74 O7 Ru1 125.7(2) . . ?
Ru1 O9 Ru2 119.64(11) . . ?
C2 C1 P2 106.4(2) . . ?
C2 C1 H1A 110.4 . . ?
P2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 P1 105.6(2) . . ?
C1 C2 H2A 110.6 . . ?
P1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
P1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C8 118.0(4) . . ?
C4 C3 P1 121.6(3) . . ?
C8 C3 P1 120.4(3) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C7 121.4(5) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C14 118.6(4) . . ?
C10 C9 P1 119.9(3) . . ?
C14 C9 P1 121.2(3) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C16 C15 C20 118.8(4) . . ?
C16 C15 P2 123.1(3) . . ?
C20 C15 P2 118.1(3) . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.0(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 P2 121.1(3) . . ?
C22 C21 P2 120.7(3) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 P4 106.1(2) . . ?
C28 C27 H27A 110.5 . . ?
P4 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
P4 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 P3 105.9(2) . . ?
C27 C28 H28A 110.5 . . ?
P3 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
P3 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 C34 118.5(4) . . ?
C30 C29 P3 122.3(3) . . ?
C34 C29 P3 119.2(3) . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C40 C35 C36 118.2(4) . . ?
C40 C35 P3 120.2(3) . . ?
C36 C35 P3 121.1(3) . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 119.4(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 P4 122.0(3) . . ?
C42 C41 P4 119.4(3) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 121.1(4) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C52 C47 C48 119.2(4) . . ?
C52 C47 P4 117.6(3) . . ?
C48 C47 P4 123.2(3) . . ?
C47 C48 C49 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.7(4) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
O2 C53 O1 128.4(3) . . ?
O2 C53 C54 117.8(3) . . ?
O1 C53 C54 113.8(3) . . ?
C59 C54 C55 119.2(4) . . ?
C59 C54 C53 120.0(3) . . ?
C55 C54 C53 120.8(3) . . ?
C56 C55 C54 119.7(4) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C57 C56 C55 120.7(4) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 120.0(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 120.3(4) . . ?
C58 C59 H59 119.8 . . ?
C54 C59 H59 119.8 . . ?
O3 C60 O4 128.7(3) . . ?
O3 C60 C61 117.0(3) . . ?
O4 C60 C61 114.2(3) . . ?
C66 C61 C62 119.5(3) . . ?
C66 C61 C60 120.5(3) . . ?
C62 C61 C60 120.0(3) . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 119.3(4) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.2(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 120.2(4) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
O6 C67 O5 126.1(3) . . ?
O6 C67 C68 118.4(3) . . ?
O5 C67 C68 115.4(3) . . ?
C69 C68 C73 119.6(4) . . ?
C69 C68 C67 120.8(4) . . ?
C73 C68 C67 119.6(4) . . ?
C68 C69 C70 119.9(4) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 120.4(5) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C72 C71 C70 119.8(4) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C73 120.3(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C72 C73 C68 120.0(4) . . ?
C72 C73 H73 120.0 . . ?
C68 C73 H73 120.0 . . ?
O8 C74 O7 126.1(4) . . ?
O8 C74 C75 117.9(3) . . ?
O7 C74 C75 116.0(3) . . ?
C80 C75 C76 119.7(4) . . ?
C80 C75 C74 119.8(4) . . ?
C76 C75 C74 120.6(4) . . ?
C77 C76 C75 119.4(4) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C78 C77 C76 120.7(4) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C77 C78 C79 120.0(4) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 119.7(5) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C75 C80 C79 120.6(4) . . ?
C75 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
O10 Ru3 O16 176.97(10) . . ?
O10 Ru3 O14 90.36(10) . . ?
O16 Ru3 O14 86.99(10) . . ?
O10 Ru3 O18 91.55(10) . . ?
O16 Ru3 O18 89.70(10) . . ?
O14 Ru3 O18 85.51(10) . . ?
O10 Ru3 P5 94.31(8) . . ?
O16 Ru3 P5 88.20(8) . . ?
O14 Ru3 P5 173.00(7) . . ?
O18 Ru3 P5 99.55(7) . . ?
O10 Ru3 P6 86.47(8) . . ?
O16 Ru3 P6 92.12(8) . . ?
O14 Ru3 P6 91.13(8) . . ?
O18 Ru3 P6 176.08(7) . . ?
P5 Ru3 P6 83.97(4) . . ?
O15 Ru4 O12 178.02(11) . . ?
O15 Ru4 O11 90.78(11) . . ?
O12 Ru4 O11 87.56(11) . . ?
O15 Ru4 O18 89.68(10) . . ?
O12 Ru4 O18 91.27(10) . . ?
O11 Ru4 O18 85.81(10) . . ?
O15 Ru4 P8 89.44(8) . . ?
O12 Ru4 P8 89.45(8) . . ?
O11 Ru4 P8 88.48(8) . . ?
O18 Ru4 P8 174.21(7) . . ?
O15 Ru4 P7 93.25(8) . . ?
O12 Ru4 P7 88.26(8) . . ?
O11 Ru4 P7 171.71(8) . . ?
O18 Ru4 P7 101.44(7) . . ?
P8 Ru4 P7 84.32(4) . . ?
C109 P5 C103 102.88(18) . . ?
C109 P5 C102 102.8(2) . . ?
C103 P5 C102 102.9(2) . . ?
C103 P5 C209 99.5(9) . . ?
C102 P5 C209 107.8(9) . . ?
C109 P5 Ru3 119.33(14) . . ?
C103 P5 Ru3 119.36(14) . . ?
C102 P5 Ru3 107.31(14) . . ?
C209 P5 Ru3 118.6(8) . . ?
C121 P6 C101 104.3(2) . . ?
C121 P6 C115 101.09(19) . . ?
C101 P6 C115 103.13(19) . . ?
C121 P6 Ru3 117.72(15) . . ?
C101 P6 Ru3 109.81(15) . . ?
C115 P6 Ru3 118.89(14) . . ?
C135 P7 C129 101.81(18) . . ?
C135 P7 C128 104.7(2) . . ?
C129 P7 C128 99.34(18) . . ?
C135 P7 Ru4 113.56(14) . . ?
C129 P7 Ru4 124.95(14) . . ?
C128 P7 Ru4 110.02(13) . . ?
C147 P8 C127 105.46(19) . . ?
C147 P8 C141 100.52(18) . . ?
C127 P8 C141 102.84(18) . . ?
C147 P8 Ru4 114.73(13) . . ?
C127 P8 Ru4 110.63(13) . . ?
C141 P8 Ru4 120.94(14) . . ?
C153 O10 Ru3 132.4(3) . . ?
C153 O11 Ru4 141.8(3) . . ?
C160 O12 Ru4 125.3(2) . . ?
C167 O14 Ru3 140.4(2) . . ?
C167 O15 Ru4 133.8(2) . . ?
C174 O16 Ru3 126.3(2) . . ?
Ru4 O18 Ru3 121.64(12) . . ?
C102 C101 P6 105.8(3) . . ?
C102 C101 H10A 110.6 . . ?
P6 C101 H10A 110.6 . . ?
C102 C101 H10B 110.6 . . ?
P6 C101 H10B 110.6 . . ?
H10A C101 H10B 108.7 . . ?
C101 C102 P5 106.3(3) . . ?
C101 C102 H10C 110.5 . . ?
P5 C102 H10C 110.5 . . ?
C101 C102 H10D 110.5 . . ?
P5 C102 H10D 110.5 . . ?
H10C C102 H10D 108.7 . . ?
C104 C103 C108 118.3(4) . . ?
C104 C103 P5 119.1(4) . . ?
C108 C103 P5 122.5(4) . . ?
C103 C104 C105 121.0(5) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C106 C105 C104 120.8(5) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C107 119.2(5) . . ?
C105 C106 H106 120.4 . . ?
C107 C106 H106 120.4 . . ?
C106 C107 C108 120.7(6) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C107 C108 C103 120.0(5) . . ?
C107 C108 H108 120.0 . . ?
C103 C108 H108 120.0 . . ?
C110 C109 C114 120.0 . . ?
C110 C109 P5 117.3(2) . . ?
C114 C109 P5 122.62(19) . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C111 C112 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C109 120.0 . . ?
C113 C114 H114 120.0 . . ?
C109 C114 H114 120.0 . . ?
C210 C209 C214 120.0 . . ?
C210 C209 P5 115.3(15) . . ?
C214 C209 P5 124.5(15) . . ?
C209 C210 C211 120.0 . . ?
C209 C210 H210 120.0 . . ?
C211 C210 H210 120.0 . . ?
C212 C211 C210 120.0 . . ?
C212 C211 H211 120.0 . . ?
C210 C211 H211 120.0 . . ?
C213 C212 C211 120.0 . . ?
C213 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C209 120.0 . . ?
C213 C214 H214 120.0 . . ?
C209 C214 H214 120.0 . . ?
C120 C115 C116 118.4(4) . . ?
C120 C115 P6 119.0(3) . . ?
C116 C115 P6 122.6(3) . . ?
C117 C116 C115 121.2(4) . . ?
C117 C116 H116 119.4 . . ?
C115 C116 H116 119.4 . . ?
C118 C117 C116 119.4(5) . . ?
C118 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
C119 C118 C117 120.1(4) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C118 C119 C120 120.3(4) . . ?
C118 C119 H119 119.9 . . ?
C120 C119 H119 119.9 . . ?
C115 C120 C119 120.5(4) . . ?
C115 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
C126 C121 C122 118.8(5) . . ?
C126 C121 P6 119.2(3) . . ?
C122 C121 P6 121.9(4) . . ?
C123 C122 C121 119.8(6) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C124 C123 C122 120.9(6) . . ?
C124 C123 H123 119.6 . . ?
C122 C123 H123 119.6 . . ?
C125 C124 C123 119.2(5) . . ?
C125 C124 H124 120.4 . . ?
C123 C124 H124 120.4 . . ?
C124 C125 C126 120.8(6) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
C121 C126 C125 120.6(5) . . ?
C121 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
C128 C127 P8 106.9(3) . . ?
C128 C127 H12A 110.3 . . ?
P8 C127 H12A 110.3 . . ?
C128 C127 H12B 110.3 . . ?
P8 C127 H12B 110.3 . . ?
H12A C127 H12B 108.6 . . ?
C127 C128 P7 109.1(3) . . ?
C127 C128 H12C 109.9 . . ?
P7 C128 H12C 109.9 . . ?
C127 C128 H12D 109.9 . . ?
P7 C128 H12D 109.9 . . ?
H12C C128 H12D 108.3 . . ?
C130 C129 C134 119.3(4) . . ?
C130 C129 P7 122.1(3) . . ?
C134 C129 P7 118.5(3) . . ?
C129 C130 C131 120.0(4) . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C132 C131 C130 120.5(5) . . ?
C132 C131 H131 119.8 . . ?
C130 C131 H131 119.8 . . ?
C131 C132 C133 120.3(4) . . ?
C131 C132 H132 119.8 . . ?
C133 C132 H132 119.8 . . ?
C132 C133 C134 119.8(5) . . ?
C132 C133 H133 120.1 . . ?
C134 C133 H133 120.1 . . ?
C133 C134 C129 120.1(4) . . ?
C133 C134 H134 120.0 . . ?
C129 C134 H134 120.0 . . ?
C140 C135 C136 119.3(4) . . ?
C140 C135 P7 116.8(3) . . ?
C136 C135 P7 123.7(3) . . ?
C137 C136 C135 120.2(5) . . ?
C137 C136 H136 119.9 . . ?
C135 C136 H136 119.9 . . ?
C138 C137 C136 119.4(5) . . ?
C138 C137 H137 120.3 . . ?
C136 C137 H137 120.3 . . ?
C139 C138 C137 121.0(5) . . ?
C139 C138 H138 119.5 . . ?
C137 C138 H138 119.5 . . ?
C138 C139 C140 120.3(5) . . ?
C138 C139 H139 119.9 . . ?
C140 C139 H139 119.9 . . ?
C139 C140 C135 119.8(5) . . ?
C139 C140 H140 120.1 . . ?
C135 C140 H140 120.1 . . ?
C146 C141 C142 118.9(4) . . ?
C146 C141 P8 119.9(3) . . ?
C142 C141 P8 121.2(3) . . ?
C141 C142 C143 120.2(4) . . ?
C141 C142 H142 119.9 . . ?
C143 C142 H142 119.9 . . ?
C144 C143 C142 120.7(5) . . ?
C144 C143 H143 119.7 . . ?
C142 C143 H143 119.7 . . ?
C145 C144 C143 119.2(4) . . ?
C145 C144 H144 120.4 . . ?
C143 C144 H144 120.4 . . ?
C144 C145 C146 120.7(5) . . ?
C144 C145 H145 119.6 . . ?
C146 C145 H145 119.6 . . ?
C141 C146 C145 120.3(5) . . ?
C141 C146 H146 119.8 . . ?
C145 C146 H146 119.8 . . ?
C152 C147 C148 118.9(4) . . ?
C152 C147 P8 124.2(3) . . ?
C148 C147 P8 116.9(3) . . ?
C149 C148 C147 119.7(4) . . ?
C149 C148 H148 120.1 . . ?
C147 C148 H148 120.1 . . ?
C150 C149 C148 120.4(5) . . ?
C150 C149 H149 119.8 . . ?
C148 C149 H149 119.8 . . ?
C151 C150 C149 120.3(4) . . ?
C151 C150 H150 119.9 . . ?
C149 C150 H150 119.9 . . ?
C150 C151 C152 119.9(4) . . ?
C150 C151 H151 120.0 . . ?
C152 C151 H151 120.0 . . ?
C151 C152 C147 120.7(4) . . ?
C151 C152 H152 119.6 . . ?
C147 C152 H152 119.6 . . ?
O10 C153 O11 129.0(4) . . ?
O10 C153 C154 115.2(3) . . ?
O11 C153 C154 115.8(3) . . ?
C159 C154 C155 120.2(4) . . ?
C159 C154 C153 119.8(4) . . ?
C155 C154 C153 120.1(4) . . ?
C154 C155 C156 119.7(5) . . ?
C154 C155 H155 120.2 . . ?
C156 C155 H155 120.2 . . ?
C157 C156 C155 120.4(5) . . ?
C157 C156 H156 119.8 . . ?
C155 C156 H156 119.8 . . ?
C156 C157 C158 119.4(4) . . ?
C156 C157 H157 120.3 . . ?
C158 C157 H157 120.3 . . ?
C157 C158 C159 120.7(5) . . ?
C157 C158 H158 119.7 . . ?
C159 C158 H158 119.7 . . ?
C154 C159 C158 119.7(5) . . ?
C154 C159 H159 120.2 . . ?
C158 C159 H159 120.2 . . ?
O13 C160 O12 126.0(4) . . ?
O13 C160 C161 117.6(4) . . ?
O12 C160 C161 116.3(4) . . ?
C166 C161 C162 119.8(4) . . ?
C166 C161 C160 119.3(4) . . ?
C162 C161 C160 120.9(4) . . ?
C163 C162 C161 119.2(4) . . ?
C163 C162 H162 120.4 . . ?
C161 C162 H162 120.4 . . ?
C164 C163 C162 121.2(4) . . ?
C164 C163 H163 119.4 . . ?
C162 C163 H163 119.4 . . ?
C163 C164 C165 119.8(4) . . ?
C163 C164 H164 120.1 . . ?
C165 C164 H164 120.1 . . ?
C164 C165 C166 119.7(4) . . ?
C164 C165 H165 120.2 . . ?
C166 C165 H165 120.2 . . ?
C161 C166 C165 120.3(4) . . ?
C161 C166 H166 119.9 . . ?
C165 C166 H166 119.9 . . ?
O14 C167 O15 128.8(3) . . ?
O14 C167 C168 117.1(3) . . ?
O15 C167 C168 114.1(3) . . ?
C173 C168 C169 119.5(3) . . ?
C173 C168 C167 120.0(3) . . ?
C169 C168 C167 120.5(3) . . ?
C170 C169 C168 120.0(4) . . ?
C170 C169 H169 120.0 . . ?
C168 C169 H169 120.0 . . ?
C171 C170 C169 119.8(4) . . ?
C171 C170 H170 120.1 . . ?
C169 C170 H170 120.1 . . ?
C172 C171 C170 120.2(4) . . ?
C172 C171 H171 119.9 . . ?
C170 C171 H171 119.9 . . ?
C171 C172 C173 120.4(4) . . ?
C171 C172 H172 119.8 . . ?
C173 C172 H172 119.8 . . ?
C172 C173 C168 120.1(4) . . ?
C172 C173 H173 120.0 . . ?
C168 C173 H173 120.0 . . ?
O17 C174 O16 125.6(4) . . ?
O17 C174 C175 117.9(4) . . ?
O16 C174 C175 116.6(3) . . ?
C176 C175 C180 119.7(4) . . ?
C176 C175 C174 121.7(4) . . ?
C180 C175 C174 118.6(4) . . ?
C175 C176 C177 120.7(4) . . ?
C175 C176 H176 119.6 . . ?
C177 C176 H176 119.6 . . ?
C178 C177 C176 119.5(4) . . ?
C178 C177 H177 120.2 . . ?
C176 C177 H177 120.2 . . ?
C179 C178 C177 119.8(4) . . ?
C179 C178 H178 120.1 . . ?
C177 C178 H178 120.1 . . ?
C178 C179 C180 120.8(4) . . ?
C178 C179 H179 119.6 . . ?
C180 C179 H179 119.6 . . ?
C179 C180 C175 119.4(4) . . ?
C179 C180 H180 120.3 . . ?
C175 C180 H180 120.3 . . ?
O80 C81 C83 119.5(11) . . ?
O80 C81 C82 123.8(10) . . ?
C83 C81 C82 116.3(12) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O80A C81A C82A 120(4) . . ?
O80A C81A C83A 107(3) . . ?
C82A C81A C83A 131(4) . . ?
C81A C82A H82D 109.5 . . ?
C81A C82A H82E 109.5 . . ?
H82D C82A H82E 109.5 . . ?
C81A C82A H82F 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C81A C83A H83D 109.5 . . ?
C81A C83A H83E 109.5 . . ?
H83D C83A H83E 109.5 . . ?
C81A C83A H83F 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
O81 C84 C86 94.8(12) . . ?
O81 C84 C85 112.3(11) . . ?
C86 C84 C85 128.0(13) . . ?
O81 C84 C86A 121.8(14) . . ?
C85 C84 C86A 111.2(15) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C86A H86D 109.5 . . ?
C84 C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C84 C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O91 C92 C93 111.0(14) . . ?
O91 C92 C91 140.4(15) . . ?
C93 C92 C91 108.0(14) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C94 130.3(19) . . ?
C96 C95 H95A 104.7 . . ?
C94 C95 H95A 104.7 . . ?
C96 C95 H95B 104.7 . . ?
C94 C95 H95B 104.7 . . ?
H95A C95 H95B 105.7 . . ?
C95 C96 C97 105.5(19) . . ?
C95 C96 H96A 110.6 . . ?
C97 C96 H96A 110.6 . . ?
C95 C96 H96B 110.6 . . ?
C97 C96 H96B 110.6 . . ?
H96A C96 H96B 108.8 . . ?
C98 C97 C96 126(2) . . ?
C98 C97 H97A 105.7 . . ?
C96 C97 H97A 105.7 . . ?
C98 C97 H97B 105.7 . . ?
C96 C97 H97B 105.7 . . ?
H97A C97 H97B 106.2 . . ?
C97 C98 C99 148(2) . . ?
C97 C98 H98A 99.7 . . ?
C99 C98 H98A 99.7 . . ?
C97 C98 H98B 99.7 . . ?
C99 C98 H98B 99.7 . . ?
H98A C98 H98B 104.1 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

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
C21 P2 C1 C2 170.9(2) . . . . ?
C15 P2 C1 C2 -83.2(3) . . . . ?
Ru1 P2 C1 C2 41.3(3) . . . . ?
P2 C1 C2 P1 -55.1(3) . . . . ?
C9 P1 C2 C1 171.1(2) . . . . ?
C3 P1 C2 C1 -83.3(3) . . . . ?
Ru1 P1 C2 C1 47.4(3) . . . . ?
C9 P1 C3 C4 -110.4(4) . . . . ?
C2 P1 C3 C4 140.9(4) . . . . ?
Ru1 P1 C3 C4 21.0(4) . . . . ?
C9 P1 C3 C8 66.2(4) . . . . ?
C2 P1 C3 C8 -42.4(4) . . . . ?
Ru1 P1 C3 C8 -162.4(3) . . . . ?
C8 C3 C4 C5 2.0(7) . . . . ?
P1 C3 C4 C5 178.8(4) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C7 -1.6(8) . . . . ?
C5 C6 C7 C8 2.3(9) . . . . ?
C4 C3 C8 C7 -1.3(8) . . . . ?
P1 C3 C8 C7 -178.1(4) . . . . ?
C6 C7 C8 C3 -0.9(9) . . . . ?
C3 P1 C9 C10 37.5(3) . . . . ?
C2 P1 C9 C10 143.6(3) . . . . ?
Ru1 P1 C9 C10 -98.3(3) . . . . ?
C3 P1 C9 C14 -148.5(3) . . . . ?
C2 P1 C9 C14 -42.4(3) . . . . ?
Ru1 P1 C9 C14 75.7(3) . . . . ?
C14 C9 C10 C11 0.8(6) . . . . ?
P1 C9 C10 C11 174.9(3) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C13 -1.8(8) . . . . ?
C11 C12 C13 C14 2.2(7) . . . . ?
C12 C13 C14 C9 -1.1(6) . . . . ?
C10 C9 C14 C13 -0.4(6) . . . . ?
P1 C9 C14 C13 -174.5(3) . . . . ?
C21 P2 C15 C16 99.2(4) . . . . ?
C1 P2 C15 C16 -8.1(4) . . . . ?
Ru1 P2 C15 C16 -127.7(3) . . . . ?
C21 P2 C15 C20 -80.6(3) . . . . ?
C1 P2 C15 C20 172.0(3) . . . . ?
Ru1 P2 C15 C20 52.5(3) . . . . ?
C20 C15 C16 C17 0.6(7) . . . . ?
P2 C15 C16 C17 -179.3(4) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C16 C17 C18 C19 -1.2(9) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C16 C15 C20 C19 -0.4(6) . . . . ?
P2 C15 C20 C19 179.4(3) . . . . ?
C18 C19 C20 C15 -0.5(7) . . . . ?
C15 P2 C21 C26 118.5(3) . . . . ?
C1 P2 C21 C26 -133.5(3) . . . . ?
Ru1 P2 C21 C26 -11.7(4) . . . . ?
C15 P2 C21 C22 -61.2(4) . . . . ?
C1 P2 C21 C22 46.9(4) . . . . ?
Ru1 P2 C21 C22 168.6(3) . . . . ?
C26 C21 C22 C23 0.6(7) . . . . ?
P2 C21 C22 C23 -179.7(4) . . . . ?
C21 C22 C23 C24 0.1(8) . . . . ?
C22 C23 C24 C25 -1.4(8) . . . . ?
C23 C24 C25 C26 1.9(8) . . . . ?
C24 C25 C26 C21 -1.3(7) . . . . ?
C22 C21 C26 C25 0.0(6) . . . . ?
P2 C21 C26 C25 -179.7(3) . . . . ?
C47 P4 C27 C28 160.9(2) . . . . ?
C41 P4 C27 C28 -91.3(3) . . . . ?
Ru2 P4 C27 C28 35.1(3) . . . . ?
P4 C27 C28 P3 -53.2(3) . . . . ?
C35 P3 C28 C27 174.1(2) . . . . ?
C29 P3 C28 C27 -78.0(3) . . . . ?
Ru2 P3 C28 C27 51.5(3) . . . . ?
C35 P3 C29 C30 79.3(4) . . . . ?
C28 P3 C29 C30 -30.3(4) . . . . ?
Ru2 P3 C29 C30 -150.0(3) . . . . ?
C35 P3 C29 C34 -100.2(3) . . . . ?
C28 P3 C29 C34 150.3(3) . . . . ?
Ru2 P3 C29 C34 30.6(4) . . . . ?
C34 C29 C30 C31 0.7(7) . . . . ?
P3 C29 C30 C31 -178.8(4) . . . . ?
C29 C30 C31 C32 -1.2(8) . . . . ?
C30 C31 C32 C33 1.8(8) . . . . ?
C31 C32 C33 C34 -2.0(8) . . . . ?
C32 C33 C34 C29 1.5(7) . . . . ?
C30 C29 C34 C33 -0.8(7) . . . . ?
P3 C29 C34 C33 178.6(4) . . . . ?
C29 P3 C35 C40 40.2(4) . . . . ?
C28 P3 C35 C40 148.3(3) . . . . ?
Ru2 P3 C35 C40 -94.5(3) . . . . ?
C29 P3 C35 C36 -147.5(3) . . . . ?
C28 P3 C35 C36 -39.3(4) . . . . ?
Ru2 P3 C35 C36 77.9(3) . . . . ?
C40 C35 C36 C37 -0.1(6) . . . . ?
P3 C35 C36 C37 -172.6(3) . . . . ?
C35 C36 C37 C38 1.4(7) . . . . ?
C36 C37 C38 C39 -2.0(8) . . . . ?
C37 C38 C39 C40 1.3(8) . . . . ?
C38 C39 C40 C35 0.0(8) . . . . ?
C36 C35 C40 C39 -0.6(6) . . . . ?
P3 C35 C40 C39 172.0(4) . . . . ?
C47 P4 C41 C46 69.0(3) . . . . ?
C27 P4 C41 C46 -40.2(4) . . . . ?
Ru2 P4 C41 C46 -161.7(3) . . . . ?
C47 P4 C41 C42 -107.1(3) . . . . ?
C27 P4 C41 C42 143.7(3) . . . . ?
Ru2 P4 C41 C42 22.2(4) . . . . ?
C46 C41 C42 C43 0.6(6) . . . . ?
P4 C41 C42 C43 176.8(3) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C45 -0.4(7) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C42 C41 C46 C45 -1.0(6) . . . . ?
P4 C41 C46 C45 -177.1(3) . . . . ?
C44 C45 C46 C41 0.7(7) . . . . ?
C41 P4 C47 C52 84.0(3) . . . . ?
C27 P4 C47 C52 -168.1(3) . . . . ?
Ru2 P4 C47 C52 -46.2(3) . . . . ?
C41 P4 C47 C48 -98.5(3) . . . . ?
C27 P4 C47 C48 9.4(4) . . . . ?
Ru2 P4 C47 C48 131.4(3) . . . . ?
C52 C47 C48 C49 -0.5(6) . . . . ?
P4 C47 C48 C49 -178.0(3) . . . . ?
C47 C48 C49 C50 0.8(7) . . . . ?
C48 C49 C50 C51 -0.7(7) . . . . ?
C49 C50 C51 C52 0.4(7) . . . . ?
C50 C51 C52 C47 -0.1(6) . . . . ?
C48 C47 C52 C51 0.1(6) . . . . ?
P4 C47 C52 C51 177.8(3) . . . . ?
Ru2 O2 C53 O1 19.3(6) . . . . ?
Ru2 O2 C53 C54 -159.3(3) . . . . ?
Ru1 O1 C53 O2 4.9(6) . . . . ?
Ru1 O1 C53 C54 -176.5(2) . . . . ?
O2 C53 C54 C59 169.8(4) . . . . ?
O1 C53 C54 C59 -9.0(5) . . . . ?
O2 C53 C54 C55 -7.5(5) . . . . ?
O1 C53 C54 C55 173.7(3) . . . . ?
C59 C54 C55 C56 -1.1(6) . . . . ?
C53 C54 C55 C56 176.3(4) . . . . ?
C54 C55 C56 C57 0.2(7) . . . . ?
C55 C56 C57 C58 0.4(7) . . . . ?
C56 C57 C58 C59 -0.1(8) . . . . ?
C57 C58 C59 C54 -0.8(7) . . . . ?
C55 C54 C59 C58 1.4(6) . . . . ?
C53 C54 C59 C58 -176.0(4) . . . . ?
Ru1 O3 C60 O4 6.4(6) . . . . ?
Ru1 O3 C60 C61 -175.8(2) . . . . ?
Ru2 O4 C60 O3 19.9(6) . . . . ?
Ru2 O4 C60 C61 -157.9(2) . . . . ?
O3 C60 C61 C66 -15.5(5) . . . . ?
O4 C60 C61 C66 162.6(3) . . . . ?
O3 C60 C61 C62 165.0(3) . . . . ?
O4 C60 C61 C62 -16.9(5) . . . . ?
C66 C61 C62 C63 -0.4(6) . . . . ?
C60 C61 C62 C63 179.1(4) . . . . ?
C61 C62 C63 C64 -0.5(7) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C63 C64 C65 C66 0.0(7) . . . . ?
C62 C61 C66 C65 1.1(6) . . . . ?
C60 C61 C66 C65 -178.4(4) . . . . ?
C64 C65 C66 C61 -0.9(6) . . . . ?
Ru2 O5 C67 O6 1.6(6) . . . . ?
Ru2 O5 C67 C68 -176.7(2) . . . . ?
O6 C67 C68 C69 -176.5(4) . . . . ?
O5 C67 C68 C69 1.9(6) . . . . ?
O6 C67 C68 C73 3.1(6) . . . . ?
O5 C67 C68 C73 -178.4(4) . . . . ?
C73 C68 C69 C70 -1.4(7) . . . . ?
C67 C68 C69 C70 178.3(4) . . . . ?
C68 C69 C70 C71 0.7(7) . . . . ?
C69 C70 C71 C72 0.4(8) . . . . ?
C70 C71 C72 C73 -0.9(8) . . . . ?
C71 C72 C73 C68 0.3(7) . . . . ?
C69 C68 C73 C72 0.9(7) . . . . ?
C67 C68 C73 C72 -178.8(4) . . . . ?
Ru1 O7 C74 O8 4.7(5) . . . . ?
Ru1 O7 C74 C75 -174.2(2) . . . . ?
O8 C74 C75 C80 -1.5(6) . . . . ?
O7 C74 C75 C80 177.6(4) . . . . ?
O8 C74 C75 C76 178.2(4) . . . . ?
O7 C74 C75 C76 -2.7(5) . . . . ?
C80 C75 C76 C77 0.9(6) . . . . ?
C74 C75 C76 C77 -178.8(4) . . . . ?
C75 C76 C77 C78 -1.0(7) . . . . ?
C76 C77 C78 C79 0.3(9) . . . . ?
C77 C78 C79 C80 0.6(9) . . . . ?
C76 C75 C80 C79 0.0(7) . . . . ?
C74 C75 C80 C79 179.7(4) . . . . ?
C78 C79 C80 C75 -0.7(9) . . . . ?
C121 P6 C101 C102 165.0(3) . . . . ?
C115 P6 C101 C102 -89.7(3) . . . . ?
Ru3 P6 C101 C102 38.0(3) . . . . ?
P6 C101 C102 P5 -54.0(3) . . . . ?
C109 P5 C102 C101 176.4(3) . . . . ?
C103 P5 C102 C101 -77.0(3) . . . . ?
C209 P5 C102 C101 178.5(9) . . . . ?
Ru3 P5 C102 C101 49.7(3) . . . . ?
C109 P5 C103 C104 -94.9(4) . . . . ?
C102 P5 C103 C104 158.6(4) . . . . ?
C209 P5 C103 C104 -90.6(9) . . . . ?
Ru3 P5 C103 C104 40.0(4) . . . . ?
C109 P5 C103 C108 84.0(5) . . . . ?
C102 P5 C103 C108 -22.6(5) . . . . ?
C209 P5 C103 C108 88.2(10) . . . . ?
Ru3 P5 C103 C108 -141.2(4) . . . . ?
C108 C103 C104 C105 -0.9(8) . . . . ?
P5 C103 C104 C105 177.9(5) . . . . ?
C103 C104 C105 C106 2.2(10) . . . . ?
C104 C105 C106 C107 -1.7(12) . . . . ?
C105 C106 C107 C108 0.0(14) . . . . ?
C106 C107 C108 C103 1.2(13) . . . . ?
C104 C103 C108 C107 -0.8(10) . . . . ?
P5 C103 C108 C107 -179.6(6) . . . . ?
C103 P5 C109 C110 53.8(3) . . . . ?
C102 P5 C109 C110 160.4(2) . . . . ?
Ru3 P5 C109 C110 -81.1(2) . . . . ?
C103 P5 C109 C114 -129.6(3) . . . . ?
C102 P5 C109 C114 -23.0(3) . . . . ?
Ru3 P5 C109 C114 95.5(2) . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
P5 C109 C110 C111 176.7(3) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
P5 C109 C114 C113 -176.6(3) . . . . ?
C214 C209 C210 C211 0.0 . . . . ?
P5 C209 C210 C211 175.4(19) . . . . ?
C209 C210 C211 C212 0.0 . . . . ?
C210 C211 C212 C213 0.0 . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C209 0.0 . . . . ?
C210 C209 C214 C213 0.0 . . . . ?
P5 C209 C214 C213 -175(2) . . . . ?
C121 P6 C115 C120 -103.3(4) . . . . ?
C101 P6 C115 C120 148.9(4) . . . . ?
Ru3 P6 C115 C120 27.2(4) . . . . ?
C121 P6 C115 C116 74.7(4) . . . . ?
C101 P6 C115 C116 -33.1(4) . . . . ?
Ru3 P6 C115 C116 -154.8(3) . . . . ?
C120 C115 C116 C117 -1.1(7) . . . . ?
P6 C115 C116 C117 -179.1(4) . . . . ?
C115 C116 C117 C118 0.1(8) . . . . ?
C116 C117 C118 C119 1.0(8) . . . . ?
C117 C118 C119 C120 -1.1(8) . . . . ?
C116 C115 C120 C119 1.0(7) . . . . ?
P6 C115 C120 C119 179.0(4) . . . . ?
C118 C119 C120 C115 0.1(7) . . . . ?
C101 P6 C121 C126 -156.6(3) . . . . ?
C115 P6 C121 C126 96.6(4) . . . . ?
Ru3 P6 C121 C126 -34.6(4) . . . . ?
C101 P6 C121 C122 26.9(5) . . . . ?
C115 P6 C121 C122 -79.9(4) . . . . ?
Ru3 P6 C121 C122 148.9(4) . . . . ?
C126 C121 C122 C123 0.6(8) . . . . ?
P6 C121 C122 C123 177.0(5) . . . . ?
C121 C122 C123 C124 -2.1(10) . . . . ?
C122 C123 C124 C125 2.4(10) . . . . ?
C123 C124 C125 C126 -1.1(9) . . . . ?
C122 C121 C126 C125 0.7(7) . . . . ?
P6 C121 C126 C125 -175.9(4) . . . . ?
C124 C125 C126 C121 -0.4(8) . . . . ?
C147 P8 C127 C128 83.4(3) . . . . ?
C141 P8 C127 C128 -171.7(3) . . . . ?
Ru4 P8 C127 C128 -41.2(3) . . . . ?
P8 C127 C128 P7 46.2(3) . . . . ?
C135 P7 C128 C127 88.1(3) . . . . ?
C129 P7 C128 C127 -167.0(3) . . . . ?
Ru4 P7 C128 C127 -34.3(3) . . . . ?
C135 P7 C129 C130 -136.2(4) . . . . ?
C128 P7 C129 C130 116.5(4) . . . . ?
Ru4 P7 C129 C130 -6.1(4) . . . . ?
C135 P7 C129 C134 48.3(4) . . . . ?
C128 P7 C129 C134 -59.0(4) . . . . ?
Ru4 P7 C129 C134 178.4(3) . . . . ?
C134 C129 C130 C131 0.0(7) . . . . ?
P7 C129 C130 C131 -175.4(4) . . . . ?
C129 C130 C131 C132 0.2(7) . . . . ?
C130 C131 C132 C133 -0.1(8) . . . . ?
C131 C132 C133 C134 -0.2(8) . . . . ?
C132 C133 C134 C129 0.5(7) . . . . ?
C130 C129 C134 C133 -0.4(7) . . . . ?
P7 C129 C134 C133 175.2(4) . . . . ?
C129 P7 C135 C140 71.9(4) . . . . ?
C128 P7 C135 C140 174.9(3) . . . . ?
Ru4 P7 C135 C140 -65.0(4) . . . . ?
C129 P7 C135 C136 -113.0(4) . . . . ?
C128 P7 C135 C136 -9.9(4) . . . . ?
Ru4 P7 C135 C136 110.2(4) . . . . ?
C140 C135 C136 C137 -1.1(7) . . . . ?
P7 C135 C136 C137 -176.1(4) . . . . ?
C135 C136 C137 C138 0.7(8) . . . . ?
C136 C137 C138 C139 0.1(9) . . . . ?
C137 C138 C139 C140 -0.6(9) . . . . ?
C138 C139 C140 C135 0.2(9) . . . . ?
C136 C135 C140 C139 0.6(7) . . . . ?
P7 C135 C140 C139 176.0(4) . . . . ?
C147 P8 C141 C146 -160.8(4) . . . . ?
C127 P8 C141 C146 90.5(4) . . . . ?
Ru4 P8 C141 C146 -33.4(5) . . . . ?
C147 P8 C141 C142 20.5(4) . . . . ?
C127 P8 C141 C142 -88.2(4) . . . . ?
Ru4 P8 C141 C142 147.9(3) . . . . ?
C146 C141 C142 C143 0.7(7) . . . . ?
P8 C141 C142 C143 179.4(4) . . . . ?
C141 C142 C143 C144 0.2(8) . . . . ?
C142 C143 C144 C145 -1.4(9) . . . . ?
C143 C144 C145 C146 1.7(10) . . . . ?
C142 C141 C146 C145 -0.4(8) . . . . ?
P8 C141 C146 C145 -179.1(5) . . . . ?
C144 C145 C146 C141 -0.8(10) . . . . ?
C127 P8 C147 C152 -0.4(4) . . . . ?
C141 P8 C147 C152 -107.0(3) . . . . ?
Ru4 P8 C147 C152 121.6(3) . . . . ?
C127 P8 C147 C148 179.2(3) . . . . ?
C141 P8 C147 C148 72.5(3) . . . . ?
Ru4 P8 C147 C148 -58.9(3) . . . . ?
C152 C147 C148 C149 2.5(6) . . . . ?
P8 C147 C148 C149 -177.1(3) . . . . ?
C147 C148 C149 C150 -1.5(6) . . . . ?
C148 C149 C150 C151 0.1(7) . . . . ?
C149 C150 C151 C152 0.4(7) . . . . ?
C150 C151 C152 C147 0.6(6) . . . . ?
C148 C147 C152 C151 -2.1(6) . . . . ?
P8 C147 C152 C151 177.5(3) . . . . ?
Ru3 O10 C153 O11 7.8(6) . . . . ?
Ru3 O10 C153 C154 -172.3(2) . . . . ?
Ru4 O11 C153 O10 -1.6(7) . . . . ?
Ru4 O11 C153 C154 178.5(3) . . . . ?
O10 C153 C154 C159 -0.7(6) . . . . ?
O11 C153 C154 C159 179.2(4) . . . . ?
O10 C153 C154 C155 178.7(4) . . . . ?
O11 C153 C154 C155 -1.4(6) . . . . ?
C159 C154 C155 C156 0.2(7) . . . . ?
C153 C154 C155 C156 -179.3(4) . . . . ?
C154 C155 C156 C157 0.4(8) . . . . ?
C155 C156 C157 C158 -0.4(8) . . . . ?
C156 C157 C158 C159 -0.1(8) . . . . ?
C155 C154 C159 C158 -0.6(7) . . . . ?
C153 C154 C159 C158 178.8(4) . . . . ?
C157 C158 C159 C154 0.6(7) . . . . ?
Ru4 O12 C160 O13 3.4(6) . . . . ?
Ru4 O12 C160 C161 -176.0(2) . . . . ?
O13 C160 C161 C166 3.3(6) . . . . ?
O12 C160 C161 C166 -177.3(4) . . . . ?
O13 C160 C161 C162 -175.8(4) . . . . ?
O12 C160 C161 C162 3.6(6) . . . . ?
C166 C161 C162 C163 1.9(7) . . . . ?
C160 C161 C162 C163 -179.0(4) . . . . ?
C161 C162 C163 C164 -1.9(7) . . . . ?
C162 C163 C164 C165 0.7(8) . . . . ?
C163 C164 C165 C166 0.4(7) . . . . ?
C162 C161 C166 C165 -0.9(7) . . . . ?
C160 C161 C166 C165 -180.0(4) . . . . ?
C164 C165 C166 C161 -0.3(7) . . . . ?
Ru3 O14 C167 O15 -0.6(7) . . . . ?
Ru3 O14 C167 C168 179.0(3) . . . . ?
Ru4 O15 C167 O14 9.5(6) . . . . ?
Ru4 O15 C167 C168 -170.1(2) . . . . ?
O14 C167 C168 C173 165.6(3) . . . . ?
O15 C167 C168 C173 -14.6(5) . . . . ?
O14 C167 C168 C169 -15.0(5) . . . . ?
O15 C167 C168 C169 164.7(3) . . . . ?
C173 C168 C169 C170 1.0(6) . . . . ?
C167 C168 C169 C170 -178.4(3) . . . . ?
C168 C169 C170 C171 -1.3(6) . . . . ?
C169 C170 C171 C172 1.0(6) . . . . ?
C170 C171 C172 C173 -0.3(6) . . . . ?
C171 C172 C173 C168 0.0(6) . . . . ?
C169 C168 C173 C172 -0.4(6) . . . . ?
C167 C168 C173 C172 179.0(3) . . . . ?
Ru3 O16 C174 O17 -3.9(6) . . . . ?
Ru3 O16 C174 C175 176.4(2) . . . . ?
O17 C174 C175 C176 -175.0(4) . . . . ?
O16 C174 C175 C176 4.8(5) . . . . ?
O17 C174 C175 C180 5.7(6) . . . . ?
O16 C174 C175 C180 -174.6(4) . . . . ?
C180 C175 C176 C177 -0.6(6) . . . . ?
C174 C175 C176 C177 -179.9(4) . . . . ?
C175 C176 C177 C178 0.2(6) . . . . ?
C176 C177 C178 C179 0.2(7) . . . . ?
C177 C178 C179 C180 -0.3(7) . . . . ?
C178 C179 C180 C175 0.0(7) . . . . ?
C176 C175 C180 C179 0.5(6) . . . . ?
C174 C175 C180 C179 179.8(4) . . . . ?
C94 C95 C96 C97 -165(2) . . . . ?
C95 C96 C97 C98 178(2) . . . . ?
C96 C97 C98 C99 146(4) . . . . ?

_refine_diff_density_max         1.113
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.087


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22uh10_sq
_database_code_depnum_ccdc_archive 'CCDC 2296246'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H108 O9 P4 Ru2, C3 H6 O [+ solvent]'
_chemical_formula_sum            'C99 H114 O10 P4 Ru2'
_chemical_formula_weight         1789.92

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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   13.8453(3)
_cell_length_b                   24.5721(4)
_cell_length_c                   29.3748(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.926(2)
_cell_angle_gamma                90
_cell_volume                     9777.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    67964
_cell_measurement_theta_min      4.3090
_cell_measurement_theta_max      72.7400

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    3.540
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.892
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -6 -2 0.1290
0 11 -13 0.0177
0 -11 13 0.0354
8 6 3 0.1537
0 -11 -13 0.0142
0 11 13 0.0140
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.8758 -5.8490 -2.3953 0.0316 -0.0049 0.9995
0.0176 11.3300 -13.1452 -0.9915 0.1301 -0.0091
0.3760 -11.0468 13.2755 0.9907 -0.1300 -0.0408
7.8800 5.6473 2.6346 -0.0137 0.0025 -0.9999
-0.0849 -11.2854 -13.1571 -0.1132 -0.8653 0.4883
-0.1775 11.2812 13.2727 0.1150 0.8791 -0.4626
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.359
_oxdiff_exptl_absorpt_empirical_full_max 1.451
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            197376
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.598
_diffrn_reflns_theta_max         73.247
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             197376
_reflns_number_gt                155650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_refine_special_details          
;Too many reflections showed severe overlap so that the refinement
as a 2-component twin:
180.0 degree rotation about   1.  0.  0. direct lattice direction:
[   1.000    0.000    0.000]
[   0.000   -1.000    0.000]
[  -0.876    0.000   -1.000]
could just enhance the model by a few percent.
Additionally, the PLATON program squeeze was employed to squeeze out one 
50% occupied acetone and two 50% occupied MeOH solvent molecules 
which did not refine well.
Two phenyl groups were modelled as 1:3 disorder with all atoms involved 
refined with ADP restraints and geometric constraints.,Twin,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0074P)²+131.5198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         197376
_refine_ls_number_parameters     1065
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.2199
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33152(6) 0.39524(3) 0.64898(2) 0.01744(16) Uani 1 1 d . . . . .
Ru2 Ru 0.23943(5) 0.25385(3) 0.60865(2) 0.01781(16) Uani 1 1 d . . . . .
P1 P 0.25114(19) 0.47133(9) 0.62026(8) 0.0185(5) Uani 1 1 d . . . . .
P2 P 0.46366(19) 0.44950(10) 0.66539(8) 0.0210(5) Uani 1 1 d . . . . .
P3 P 0.2759(2) 0.17575(9) 0.57669(8) 0.0240(5) Uani 1 1 d . . . . .
P4 P 0.15107(19) 0.19990(9) 0.64641(8) 0.0215(5) Uani 1 1 d . . . . .
O1 O 0.4210(5) 0.3275(3) 0.6818(2) 0.0274(16) Uani 1 1 d . . . . .
O2 O 0.3658(5) 0.2439(3) 0.6605(2) 0.0243(15) Uani 1 1 d . . . . .
O3 O 0.3134(5) 0.2974(3) 0.5617(2) 0.0289(16) Uani 1 1 d . . . . .
O4 O 0.3593(5) 0.3834(2) 0.5829(2) 0.0215(14) Uani 1 1 d . . . . .
O5 O 0.3086(5) 0.4110(3) 0.7162(2) 0.0225(15) Uani 1 1 d . . . . .
O6 O 0.1981(5) 0.3463(3) 0.7198(2) 0.0273(16) Uani 1 1 d . . . . .
O7 O 0.1117(5) 0.2608(2) 0.5572(2) 0.0219(14) Uani 1 1 d . . . . .
O8 O 0.0559(5) 0.3412(3) 0.5772(2) 0.0290(16) Uani 1 1 d . . . . .
O9 O 0.2120(4) 0.3342(2) 0.6362(2) 0.0175(13) Uani 1 1 d . . . . .
C1 C 0.4371(7) 0.5149(4) 0.6356(3) 0.023(2) Uani 1 1 d . . . . .
H1A H 0.484425 0.542894 0.650692 0.028 Uiso 1 1 calc R U . . .
H1B H 0.442775 0.511547 0.602622 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3319(8) 0.5308(4) 0.6386(3) 0.025(2) Uani 1 1 d . . . . .
H2A H 0.309581 0.562179 0.617923 0.030 Uiso 1 1 calc R U . . .
H2B H 0.329356 0.541233 0.670842 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1379(7) 0.4943(4) 0.6379(3) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.0899(8) 0.4608(5) 0.6648(3) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.113217 0.424954 0.672840 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0071(8) 0.4809(5) 0.6797(4) 0.045(3) Uani 1 1 d . . . . .
H5 H -0.024788 0.458766 0.698661 0.054 Uiso 1 1 calc R U . . .
C6 C -0.0286(9) 0.5315(5) 0.6675(4) 0.045(3) Uani 1 1 d . . . . .
H6 H -0.084451 0.544592 0.678220 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0172(8) 0.5645(4) 0.6388(4) 0.035(3) Uani 1 1 d . . . . .
H7 H -0.008434 0.599555 0.629501 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0986(8) 0.5455(4) 0.6246(4) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.129350 0.567696 0.605239 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2132(7) 0.4820(4) 0.5571(3) 0.020(2) Uani 1 1 d . . . . .
C10 C 0.1304(8) 0.4546(4) 0.5331(3) 0.029(2) Uani 1 1 d . . . . .
H10 H 0.099098 0.428418 0.548976 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0926(9) 0.4646(4) 0.4863(4) 0.035(3) Uani 1 1 d . . . . .
H11 H 0.034790 0.446372 0.470556 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1408(9) 0.5021(4) 0.4627(3) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.116527 0.508970 0.430576 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2230(8) 0.5286(4) 0.4862(3) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.255635 0.554134 0.470376 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2584(8) 0.5184(4) 0.5327(3) 0.027(2) Uani 1 1 d . . . . .
H14 H 0.315804 0.537055 0.548430 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5787(7) 0.4270(4) 0.6486(3) 0.022(2) Uani 1 1 d . . . . .
C16 C 0.6604(9) 0.4602(4) 0.6543(4) 0.036(3) Uani 1 1 d . . . . .
H16 H 0.657624 0.494416 0.669085 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7428(9) 0.4474(5) 0.6404(4) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.796443 0.472321 0.644665 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7499(8) 0.3972(5) 0.6196(4) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.808487 0.387392 0.609598 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6705(8) 0.3614(4) 0.6136(4) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.675199 0.326791 0.599850 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5844(8) 0.3760(4) 0.6277(3) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.529822 0.351781 0.623246 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5086(8) 0.4692(4) 0.7261(3) 0.029(2) Uani 1 1 d . . . . .
C22 C 0.5041(9) 0.5203(5) 0.7436(4) 0.040(3) Uani 1 1 d . . . . .
H22 H 0.474941 0.548750 0.723476 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5409(11) 0.5316(6) 0.7897(4) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.539917 0.567930 0.800703 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5792(12) 0.4905(7) 0.8204(4) 0.068(5) Uani 1 1 d . . . . .
H24 H 0.603554 0.498480 0.852378 0.081 Uiso 1 1 calc R U . . .
C25 C 0.5820(11) 0.4377(6) 0.8042(4) 0.058(4) Uani 1 1 d . . . . .
H25 H 0.606964 0.408953 0.825025 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5480(9) 0.4274(5) 0.7576(4) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.551044 0.391363 0.746255 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1323(8) 0.1352(4) 0.6148(4) 0.029(2) Uani 1 1 d . . . . .
H27A H 0.106223 0.107409 0.633541 0.035 Uiso 1 1 calc R U . . .
H27B H 0.084523 0.139839 0.584972 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2315(8) 0.1176(4) 0.6061(4) 0.029(2) Uani 1 1 d . . . . .
H28A H 0.224621 0.084863 0.586057 0.035 Uiso 1 1 calc R U . . .
H28B H 0.277765 0.109423 0.635745 0.035 Uiso 1 1 calc R U . . .
C29 C 0.243(3) 0.1648(14) 0.5158(9) 0.025(13) Uani 0.265(12) 1 d G U P A 1
C30 C 0.254(3) 0.1139(12) 0.4967(9) 0.060(14) Uani 0.265(12) 1 d G U P A 1
H30 H 0.279987 0.084433 0.516284 0.072 Uiso 0.265(12) 1 calc R U P A 1
C31 C 0.226(3) 0.1062(12) 0.4489(10) 0.072(6) Uani 0.265(12) 1 d G . P A 1
H31 H 0.233037 0.071424 0.435826 0.087 Uiso 0.265(12) 1 calc R U P A 1
C32 C 0.188(3) 0.1494(16) 0.4202(9) 0.055(14) Uani 0.265(12) 1 d G U P A 1
H32 H 0.168493 0.144071 0.387506 0.066 Uiso 0.265(12) 1 calc R U P A 1
C33 C 0.177(3) 0.2002(13) 0.4393(13) 0.05(4) Uani 0.265(12) 1 d G U P A 1
H33 H 0.150897 0.229727 0.419643 0.064 Uiso 0.265(12) 1 calc R U P A 1
C34 C 0.205(4) 0.2080(12) 0.4871(14) 0.029(18) Uani 0.265(12) 1 d G U P A 1
H34 H 0.197846 0.242737 0.500101 0.035 Uiso 0.265(12) 1 calc R U P A 1
C29A C 0.2087(11) 0.1643(6) 0.5146(4) 0.030(5) Uani 0.735(12) 1 d G U P A 2
C30A C 0.1524(11) 0.1185(4) 0.4995(3) 0.047(5) Uani 0.735(12) 1 d G U P A 2
H30A H 0.146727 0.090165 0.520799 0.057 Uiso 0.735(12) 1 calc R U P A 2
C31A C 0.1045(10) 0.1140(4) 0.4531(4) 0.072(6) Uani 0.735(12) 1 d G . P A 2
H31A H 0.066078 0.082605 0.442784 0.087 Uiso 0.735(12) 1 calc R U P A 2
C32A C 0.1128(11) 0.1554(5) 0.4219(3) 0.049(5) Uani 0.735(12) 1 d G U P A 2
H32A H 0.080107 0.152288 0.390243 0.059 Uiso 0.735(12) 1 calc R U P A 2
C33A C 0.1691(13) 0.2012(5) 0.4370(5) 0.056(15) Uani 0.735(12) 1 d G U P A 2
H33A H 0.174787 0.229533 0.415717 0.067 Uiso 0.735(12) 1 calc R U P A 2
C34A C 0.2170(13) 0.2057(5) 0.4834(6) 0.041(8) Uani 0.735(12) 1 d G U P A 2
H34A H 0.255437 0.237095 0.493732 0.050 Uiso 0.735(12) 1 calc R U P A 2
C35 C 0.415(2) 0.1579(15) 0.5921(14) 0.038(5) Uani 0.265(12) 1 d G . P A 1
C36 C 0.484(4) 0.1986(11) 0.5903(18) 0.031(3) Uani 0.265(12) 1 d G . P A 1
H36 H 0.462595 0.234721 0.582210 0.037 Uiso 0.265(12) 1 calc R U P A 1
C37 C 0.584(3) 0.1866(14) 0.6004(18) 0.055(7) Uani 0.265(12) 1 d G . P A 1
H37 H 0.631399 0.214523 0.599203 0.066 Uiso 0.265(12) 1 calc R U P A 1
C38 C 0.616(2) 0.1339(16) 0.6123(16) 0.075(19) Uani 0.265(12) 1 d G U P A 1
H38 H 0.684568 0.125657 0.619164 0.091 Uiso 0.265(12) 1 calc R U P A 1
C39 C 0.547(2) 0.0931(11) 0.6140(13) 0.057(14) Uani 0.265(12) 1 d G U P A 1
H39 H 0.568934 0.056988 0.622133 0.068 Uiso 0.265(12) 1 calc R U P A 1
C40 C 0.447(2) 0.1051(12) 0.6039(12) 0.034(10) Uani 0.265(12) 1 d G U P A 1
H40 H 0.400129 0.077185 0.605141 0.041 Uiso 0.265(12) 1 calc R U P A 1
C35A C 0.4035(8) 0.1594(5) 0.5737(5) 0.038(5) Uani 0.735(12) 1 d G . P A 2
C36A C 0.4744(11) 0.2002(4) 0.5817(5) 0.031(3) Uani 0.735(12) 1 d G . P A 2
H36A H 0.455980 0.236403 0.587606 0.037 Uiso 0.735(12) 1 calc R U P A 2
C37A C 0.5722(10) 0.1882(5) 0.5811(6) 0.055(7) Uani 0.735(12) 1 d G . P A 2
H37A H 0.620662 0.216142 0.586591 0.066 Uiso 0.735(12) 1 calc R U P A 2
C38A C 0.5991(8) 0.1353(6) 0.5725(7) 0.085(8) Uani 0.735(12) 1 d G U P A 2
H38A H 0.665995 0.127073 0.572102 0.102 Uiso 0.735(12) 1 calc R U P A 2
C39A C 0.5282(11) 0.0944(5) 0.5645(8) 0.121(11) Uani 0.735(12) 1 d G U P A 2
H39A H 0.546647 0.058264 0.558627 0.145 Uiso 0.735(12) 1 calc R U P A 2
C40A C 0.4304(9) 0.1065(5) 0.5651(7) 0.104(9) Uani 0.735(12) 1 d G U P A 2
H40A H 0.381964 0.078524 0.559642 0.125 Uiso 0.735(12) 1 calc R U P A 2
C41 C 0.1993(8) 0.1795(4) 0.7066(3) 0.023(2) Uani 1 1 d . . . . .
C42 C 0.2206(8) 0.2191(4) 0.7408(3) 0.029(2) Uani 1 1 d . . . . .
H42 H 0.212736 0.256359 0.732407 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2532(8) 0.2051(4) 0.7870(3) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.263940 0.232778 0.810126 0.040 Uiso 1 1 calc R U . . .
C44 C 0.2704(9) 0.1517(4) 0.7999(4) 0.035(3) Uani 1 1 d . . . . .
H44 H 0.293937 0.142316 0.831592 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2528(9) 0.1116(4) 0.7660(4) 0.036(3) Uani 1 1 d . . . . .
H45 H 0.265056 0.074635 0.774693 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2187(9) 0.1244(4) 0.7210(4) 0.035(3) Uani 1 1 d . . . . .
H46 H 0.207257 0.096178 0.698342 0.043 Uiso 1 1 calc R U . . .
C47 C 0.0249(4) 0.2191(3) 0.6504(3) 0.029(2) Uani 1 1 d G . . . .
C48 C 0.0087(5) 0.2709(3) 0.6664(3) 0.040(3) Uani 1 1 d G . . . .
H48 H 0.062128 0.295696 0.674460 0.048 Uiso 1 1 calc R U . . .
C49 C -0.0856(6) 0.2863(3) 0.6706(3) 0.055(4) Uani 1 1 d G . . . .
H49 H -0.096670 0.321652 0.681608 0.066 Uiso 1 1 calc R U . . .
C50 C -0.1637(4) 0.2500(4) 0.6589(3) 0.066(4) Uani 1 1 d G . . . .
H50 H -0.228218 0.260509 0.661759 0.080 Uiso 1 1 calc R U . . .
C51 C -0.1476(5) 0.1982(4) 0.6428(3) 0.082(6) Uani 1 1 d G . . . .
H51 H -0.200969 0.173409 0.634760 0.099 Uiso 1 1 calc R U . . .
C52 C -0.0532(6) 0.1828(3) 0.6386(3) 0.046(3) Uani 1 1 d G . . . .
H52 H -0.042172 0.147452 0.627611 0.055 Uiso 1 1 calc R U . . .
C53 C 0.4224(7) 0.2781(4) 0.6846(3) 0.021(2) Uani 1 1 d . . . . .
C54 C 0.5009(8) 0.2521(4) 0.7235(3) 0.027(2) Uani 1 1 d . . . . .
C55 C 0.4955(8) 0.1900(4) 0.7239(4) 0.038(3) Uani 1 1 d . . . . .
H55A H 0.505445 0.175417 0.693806 0.046 Uiso 1 1 calc R U . . .
H55B H 0.429430 0.178400 0.728180 0.046 Uiso 1 1 calc R U . . .
C56 C 0.4876(8) 0.2742(5) 0.7704(3) 0.035(3) Uani 1 1 d . . . . .
H56A H 0.491772 0.314412 0.770317 0.042 Uiso 1 1 calc R U . . .
H56B H 0.421403 0.263988 0.775463 0.042 Uiso 1 1 calc R U . . .
C57 C 0.6042(8) 0.2695(4) 0.7170(4) 0.032(2) Uani 1 1 d . . . . .
H57A H 0.615212 0.256169 0.686685 0.038 Uiso 1 1 calc R U . . .
H57B H 0.608861 0.309730 0.717140 0.038 Uiso 1 1 calc R U . . .
C58 C 0.6834(10) 0.2459(6) 0.7566(4) 0.052(3) Uani 1 1 d . . . . .
H58 H 0.749977 0.257017 0.751705 0.062 Uiso 1 1 calc R U . . .
C59 C 0.6777(10) 0.1839(6) 0.7569(5) 0.061(4) Uani 1 1 d . . . . .
H59A H 0.689094 0.169165 0.727035 0.073 Uiso 1 1 calc R U . . .
H59B H 0.729014 0.169010 0.782385 0.073 Uiso 1 1 calc R U . . .
C60 C 0.5753(9) 0.1672(5) 0.7637(5) 0.048(3) Uani 1 1 d . . . . .
H60 H 0.570605 0.126650 0.764207 0.057 Uiso 1 1 calc R U . . .
C61 C 0.5602(10) 0.1903(6) 0.8104(4) 0.060(4) Uani 1 1 d . . . . .
H61A H 0.494880 0.178962 0.815885 0.072 Uiso 1 1 calc R U . . .
H61B H 0.611577 0.175803 0.836121 0.072 Uiso 1 1 calc R U . . .
C62 C 0.5661(9) 0.2516(6) 0.8097(4) 0.048(3) Uani 1 1 d . . . . .
H62 H 0.554752 0.266179 0.839906 0.058 Uiso 1 1 calc R U . . .
C63 C 0.6684(10) 0.2696(6) 0.8033(4) 0.052(4) Uani 1 1 d . . . . .
H63A H 0.720019 0.255767 0.829221 0.063 Uiso 1 1 calc R U . . .
H63B H 0.672522 0.309797 0.802894 0.063 Uiso 1 1 calc R U . . .
C64 C 0.3467(7) 0.3436(4) 0.5548(3) 0.020(2) Uani 1 1 d . . . . .
C65 C 0.3738(7) 0.3544(4) 0.5076(3) 0.024(2) Uani 1 1 d . . . . .
C66 C 0.4444(8) 0.3095(4) 0.4974(3) 0.028(2) Uani 1 1 d . . . . .
H66A H 0.506342 0.310093 0.521309 0.034 Uiso 1 1 calc R U . . .
H66B H 0.413250 0.273290 0.498248 0.034 Uiso 1 1 calc R U . . .
C67 C 0.4240(8) 0.4098(4) 0.5061(3) 0.029(2) Uani 1 1 d . . . . .
H67A H 0.379529 0.438971 0.512797 0.035 Uiso 1 1 calc R U . . .
H67B H 0.485275 0.411091 0.530384 0.035 Uiso 1 1 calc R U . . .
C68 C 0.2783(8) 0.3537(5) 0.4705(3) 0.036(3) Uani 1 1 d . . . . .
H68A H 0.232808 0.382169 0.477324 0.043 Uiso 1 1 calc R U . . .
H68B H 0.245345 0.317942 0.470587 0.043 Uiso 1 1 calc R U . . .
C69 C 0.3029(8) 0.3641(5) 0.4222(4) 0.037(3) Uani 1 1 d . . . . .
H69 H 0.240779 0.363490 0.397739 0.044 Uiso 1 1 calc R U . . .
C70 C 0.3732(10) 0.3181(5) 0.4126(4) 0.045(3) Uani 1 1 d . . . . .
H70A H 0.340749 0.282290 0.413362 0.054 Uiso 1 1 calc R U . . .
H70B H 0.388314 0.323029 0.381395 0.054 Uiso 1 1 calc R U . . .
C71 C 0.4669(9) 0.3197(5) 0.4489(4) 0.035(3) Uani 1 1 d . . . . .
H71 H 0.512461 0.290645 0.442029 0.042 Uiso 1 1 calc R U . . .
C72 C 0.5175(9) 0.3752(4) 0.4489(4) 0.036(3) Uani 1 1 d . . . . .
H72A H 0.579323 0.375651 0.472886 0.043 Uiso 1 1 calc R U . . .
H72B H 0.534562 0.381645 0.418217 0.043 Uiso 1 1 calc R U . . .
C73 C 0.4486(9) 0.4197(4) 0.4589(4) 0.035(3) Uani 1 1 d . . . . .
H73 H 0.481188 0.455965 0.458656 0.043 Uiso 1 1 calc R U . . .
C74 C 0.3537(9) 0.4182(5) 0.4214(4) 0.041(3) Uani 1 1 d . . . . .
H74A H 0.308999 0.447794 0.426902 0.050 Uiso 1 1 calc R U . . .
H74B H 0.369729 0.423984 0.390409 0.050 Uiso 1 1 calc R U . . .
C75 C 0.2511(8) 0.3858(4) 0.7370(3) 0.026(2) Uani 1 1 d . . . . .
C76 C 0.2480(8) 0.4047(4) 0.7864(3) 0.027(2) Uani 1 1 d . . . . .
C77 C 0.3228(9) 0.3724(4) 0.8208(3) 0.036(3) Uani 1 1 d . . . . .
H77A H 0.389584 0.378256 0.814580 0.043 Uiso 1 1 calc R U . . .
H77B H 0.307302 0.333100 0.817168 0.043 Uiso 1 1 calc R U . . .
C78 C 0.1462(9) 0.3955(5) 0.7962(4) 0.043(3) Uani 1 1 d . . . . .
H78A H 0.128901 0.356440 0.792451 0.052 Uiso 1 1 calc R U . . .
H78B H 0.096866 0.416430 0.773670 0.052 Uiso 1 1 calc R U . . .
C79 C 0.2739(13) 0.4650(5) 0.7919(4) 0.064(5) Uani 1 1 d . . . . .
H79A H 0.223834 0.486824 0.770502 0.077 Uiso 1 1 calc R U . . .
H79B H 0.338985 0.471663 0.783930 0.077 Uiso 1 1 calc R U . . .
C80 C 0.2767(13) 0.4822(4) 0.8429(4) 0.064(5) Uani 1 1 d . U . . .
H80 H 0.294794 0.521548 0.846577 0.077 Uiso 1 1 calc R U . . .
C81 C 0.3519(12) 0.4490(6) 0.8771(4) 0.064(4) Uani 1 1 d . . . . .
H81A H 0.418758 0.453855 0.870640 0.076 Uiso 1 1 calc R U . . .
H81B H 0.353057 0.460987 0.909409 0.076 Uiso 1 1 calc R U . . .
C82 C 0.3211(9) 0.3903(5) 0.8711(4) 0.043(3) Uani 1 1 d . . . . .
H82 H 0.369554 0.367632 0.893140 0.052 Uiso 1 1 calc R U . . .
C83 C 0.2200(9) 0.3810(5) 0.8807(4) 0.042(3) Uani 1 1 d . . . . .
H83A H 0.218790 0.392412 0.912914 0.051 Uiso 1 1 calc R U . . .
H83B H 0.203400 0.341813 0.877637 0.051 Uiso 1 1 calc R U . . .
C84 C 0.1442(10) 0.4139(6) 0.8462(4) 0.052(4) Uani 1 1 d . . . . .
H84 H 0.076774 0.408507 0.852643 0.062 Uiso 1 1 calc R U . . .
C85 C 0.1734(15) 0.4746(6) 0.8517(5) 0.085(6) Uani 1 1 d . . . . .
H85A H 0.126040 0.496776 0.829405 0.102 Uiso 1 1 calc R U . . .
H85B H 0.171315 0.486953 0.883600 0.102 Uiso 1 1 calc R U . . .
C86 C 0.0471(8) 0.2978(4) 0.5533(3) 0.024(2) Uani 1 1 d . . . . .
C87 C -0.0471(7) 0.2886(4) 0.5154(3) 0.024(2) Uani 1 1 d . . . . .
C88 C -0.0651(8) 0.2286(4) 0.5060(4) 0.030(2) Uani 1 1 d . . . . .
H88A H -0.074830 0.210110 0.534657 0.036 Uiso 1 1 calc R U . . .
H88B H -0.006993 0.212121 0.496547 0.036 Uiso 1 1 calc R U . . .
C89 C -0.0294(9) 0.3161(4) 0.4706(4) 0.036(3) Uani 1 1 d . . . . .
H89A H -0.015052 0.355255 0.476425 0.043 Uiso 1 1 calc R U . . .
H89B H 0.028251 0.299214 0.461033 0.043 Uiso 1 1 calc R U . . .
C90 C -0.1359(8) 0.3152(5) 0.5294(4) 0.037(3) Uani 1 1 d . . . . .
H90A H -0.123152 0.354499 0.534981 0.044 Uiso 1 1 calc R U . . .
H90B H -0.147147 0.298594 0.558543 0.044 Uiso 1 1 calc R U . . .
C91 C -0.2279(9) 0.3075(6) 0.4906(4) 0.049(3) Uani 1 1 d . . . . .
H91 H -0.286246 0.324375 0.500291 0.059 Uiso 1 1 calc R U . . .
C92 C -0.2468(9) 0.2456(6) 0.4819(4) 0.048(3) Uani 1 1 d . . . . .
H92A H -0.257583 0.227735 0.510695 0.058 Uiso 1 1 calc R U . . .
H92B H -0.306507 0.240014 0.457219 0.058 Uiso 1 1 calc R U . . .
C93 C -0.1571(8) 0.2208(4) 0.4671(4) 0.032(2) Uani 1 1 d . . . . .
H93 H -0.168604 0.180973 0.461212 0.039 Uiso 1 1 calc R U . . .
C94 C -0.1393(9) 0.2482(5) 0.4226(4) 0.037(3) Uani 1 1 d . . . . .
H94A H -0.197659 0.242947 0.397082 0.044 Uiso 1 1 calc R U . . .
H94B H -0.081506 0.231491 0.413099 0.044 Uiso 1 1 calc R U . . .
C95 C -0.1208(10) 0.3096(4) 0.4317(4) 0.040(3) Uani 1 1 d . . . . .
H95 H -0.109081 0.327562 0.402787 0.048 Uiso 1 1 calc R U . . .
C96 C -0.2099(10) 0.3357(5) 0.4462(4) 0.048(3) Uani 1 1 d . . . . .
H96A H -0.268932 0.331827 0.420849 0.057 Uiso 1 1 calc R U . . .
H96B H -0.197507 0.375006 0.452191 0.057 Uiso 1 1 calc R U . . .
O10 O 0.4450(10) 0.6468(5) 0.6638(4) 0.099(4) Uani 1 1 d . . . . .
C101 C 0.4794(11) 0.6872(7) 0.6870(5) 0.061(4) Uani 1 1 d . . . . .
C102 C 0.4637(17) 0.7407(7) 0.6681(7) 0.120(9) Uani 1 1 d . . . . .
H10A H 0.427405 0.738457 0.635762 0.180 Uiso 1 1 calc R U . . .
H10B H 0.527490 0.758427 0.669148 0.180 Uiso 1 1 calc R U . . .
H10C H 0.425296 0.761918 0.686370 0.180 Uiso 1 1 calc R U . . .
C103 C 0.5384(14) 0.6797(8) 0.7331(6) 0.092(6) Uani 1 1 d . . . . .
H10D H 0.517684 0.646355 0.746718 0.138 Uiso 1 1 calc R U . . .
H10E H 0.529381 0.710909 0.752648 0.138 Uiso 1 1 calc R U . . .
H10F H 0.608109 0.676786 0.731418 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O4 2.076(6) . ?
Ru1 O5 2.100(6) . ?
Ru1 O1 2.177(6) . ?
Ru1 O9 2.208(6) . ?
Ru1 P2 2.234(3) . ?
Ru1 P1 2.249(2) . ?
Ru2 O7 2.082(6) . ?
Ru2 O2 2.083(6) . ?
Ru2 O3 2.164(6) . ?
Ru2 O9 2.197(6) . ?
Ru2 P3 2.240(2) . ?
Ru2 P4 2.246(2) . ?
P1 C9 1.838(9) . ?
P1 C3 1.839(10) . ?
P1 C2 1.851(10) . ?
P2 C21 1.830(10) . ?
P2 C1 1.831(9) . ?
P2 C15 1.847(10) . ?
P3 C29 1.77(3) . ?
P3 C35A 1.831(11) . ?
P3 C28 1.839(9) . ?
P3 C29A 1.889(10) . ?
P3 C35 1.94(3) . ?
P4 C41 1.826(9) . ?
P4 C27 1.832(10) . ?
P4 C47 1.836(6) . ?
O1 C53 1.217(11) . ?
O2 C53 1.263(11) . ?
O3 C64 1.256(11) . ?
O4 C64 1.270(11) . ?
O5 C75 1.262(11) . ?
O6 C75 1.259(12) . ?
O7 C86 1.264(11) . ?
O8 C86 1.268(11) . ?
C1 C2 1.529(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.393(13) . ?
C3 C4 1.402(13) . ?
C4 C5 1.399(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.362(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.376(13) . ?
C9 C10 1.390(14) . ?
C10 C11 1.387(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.377(13) . ?
C15 C20 1.405(13) . ?
C16 C17 1.326(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(14) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.363(15) . ?
C21 C26 1.414(14) . ?
C22 C23 1.374(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.511(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C29A C30A 1.3900 . ?
C29A C34A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C42 1.386(13) . ?
C41 C46 1.428(13) . ?
C42 C43 1.382(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.347(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.542(13) . ?
C54 C56 1.529(14) . ?
C54 C55 1.529(14) . ?
C54 C57 1.541(14) . ?
C55 C60 1.539(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C62 1.517(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.537(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.528(18) . ?
C58 C63 1.543(18) . ?
C58 H58 1.0000 . ?
C59 C60 1.527(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.538(19) . ?
C60 H60 1.0000 . ?
C61 C62 1.509(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.531(17) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.530(12) . ?
C65 C68 1.531(14) . ?
C65 C67 1.533(13) . ?
C65 C66 1.545(13) . ?
C66 C71 1.541(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C73 1.514(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.547(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.506(16) . ?
C69 C70 1.555(16) . ?
C69 H69 1.0000 . ?
C70 C71 1.499(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.533(15) . ?
C71 H71 1.0000 . ?
C72 C73 1.520(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.532(16) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.533(12) . ?
C76 C78 1.512(15) . ?
C76 C77 1.514(15) . ?
C76 C79 1.526(14) . ?
C77 C82 1.544(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C84 1.543(15) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.549(15) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C85 1.52(2) . ?
C80 C81 1.53(2) . ?
C80 H80 1.0000 . ?
C81 C82 1.505(17) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.501(16) . ?
C82 H82 1.0000 . ?
C83 C84 1.532(16) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.544(19) . ?
C84 H84 1.0000 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.546(14) . ?
C87 C88 1.513(13) . ?
C87 C90 1.521(14) . ?
C87 C89 1.545(13) . ?
C88 C93 1.536(14) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C95 1.527(15) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.533(15) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C96 1.544(18) . ?
C91 C92 1.556(18) . ?
C91 H91 1.0000 . ?
C92 C93 1.526(16) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.535(14) . ?
C93 H93 1.0000 . ?
C94 C95 1.545(15) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.526(17) . ?
C95 H95 1.0000 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O10 C101 1.245(16) . ?
C101 C102 1.43(2) . ?
C101 C103 1.44(2) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?

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
O4 Ru1 O5 176.8(3) . . ?
O4 Ru1 O1 96.2(2) . . ?
O5 Ru1 O1 84.7(2) . . ?
O4 Ru1 O9 91.4(2) . . ?
O5 Ru1 O9 91.8(2) . . ?
O1 Ru1 O9 83.9(2) . . ?
O4 Ru1 P2 89.04(19) . . ?
O5 Ru1 P2 87.90(19) . . ?
O1 Ru1 P2 89.7(2) . . ?
O9 Ru1 P2 173.62(17) . . ?
O4 Ru1 P1 86.47(18) . . ?
O5 Ru1 P1 92.34(18) . . ?
O1 Ru1 P1 173.6(2) . . ?
O9 Ru1 P1 101.86(17) . . ?
P2 Ru1 P1 84.52(9) . . ?
O7 Ru2 O2 177.9(2) . . ?
O7 Ru2 O3 86.5(3) . . ?
O2 Ru2 O3 95.0(3) . . ?
O7 Ru2 O9 90.5(2) . . ?
O2 Ru2 O9 91.1(2) . . ?
O3 Ru2 O9 86.0(2) . . ?
O7 Ru2 P3 89.85(18) . . ?
O2 Ru2 P3 88.71(19) . . ?
O3 Ru2 P3 88.83(18) . . ?
O9 Ru2 P3 174.83(17) . . ?
O7 Ru2 P4 86.53(18) . . ?
O2 Ru2 P4 91.74(19) . . ?
O3 Ru2 P4 170.0(2) . . ?
O9 Ru2 P4 101.25(17) . . ?
P3 Ru2 P4 83.92(9) . . ?
C9 P1 C3 99.1(4) . . ?
C9 P1 C2 102.1(4) . . ?
C3 P1 C2 100.0(4) . . ?
C9 P1 Ru1 120.8(3) . . ?
C3 P1 Ru1 122.3(3) . . ?
C2 P1 Ru1 109.0(3) . . ?
C21 P2 C1 103.2(5) . . ?
C21 P2 C15 101.6(5) . . ?
C1 P2 C15 103.5(4) . . ?
C21 P2 Ru1 117.8(3) . . ?
C1 P2 Ru1 110.2(3) . . ?
C15 P2 Ru1 118.5(3) . . ?
C29 P3 C28 108.4(13) . . ?
C35A P3 C28 105.7(6) . . ?
C35A P3 C29A 102.1(7) . . ?
C28 P3 C29A 101.1(6) . . ?
C29 P3 C35 103.5(18) . . ?
C28 P3 C35 97.3(13) . . ?
C29 P3 Ru2 121.4(12) . . ?
C35A P3 Ru2 120.8(5) . . ?
C28 P3 Ru2 110.0(3) . . ?
C29A P3 Ru2 115.0(5) . . ?
C35 P3 Ru2 113.3(12) . . ?
C41 P4 C27 103.7(5) . . ?
C41 P4 C47 99.9(4) . . ?
C27 P4 C47 102.6(4) . . ?
C41 P4 Ru2 120.8(3) . . ?
C27 P4 Ru2 107.3(3) . . ?
C47 P4 Ru2 120.1(2) . . ?
C53 O1 Ru1 142.5(7) . . ?
C53 O2 Ru2 131.5(6) . . ?
C64 O3 Ru2 142.0(6) . . ?
C64 O4 Ru1 133.6(6) . . ?
C75 O5 Ru1 126.8(6) . . ?
C86 O7 Ru2 127.1(6) . . ?
Ru2 O9 Ru1 119.5(3) . . ?
C2 C1 P2 107.2(6) . . ?
C2 C1 H1A 110.3 . . ?
P2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
P2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P1 107.9(6) . . ?
C1 C2 H2A 110.1 . . ?
P1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
P1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C8 C3 C4 119.0(10) . . ?
C8 C3 P1 120.3(7) . . ?
C4 C3 P1 120.6(7) . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 121.2(11) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.0(11) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.2(11) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C3 121.6(10) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C14 C9 C10 117.8(9) . . ?
C14 C9 P1 123.5(7) . . ?
C10 C9 P1 118.5(7) . . ?
C11 C10 C9 121.4(9) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.1(10) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 119.6(10) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.2(10) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 121.9(10) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C16 C15 C20 117.6(10) . . ?
C16 C15 P2 121.5(8) . . ?
C20 C15 P2 120.8(8) . . ?
C17 C16 C15 124.0(11) . . ?
C17 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C16 C17 C18 119.3(11) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 119.5(11) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.3(10) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 119.4(10) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C22 C21 C26 117.7(10) . . ?
C22 C21 P2 125.4(8) . . ?
C26 C21 P2 116.9(8) . . ?
C21 C22 C23 121.4(12) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 120.6(12) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.6(12) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.0(12) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 121.6(12) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C28 C27 P4 107.1(7) . . ?
C28 C27 H27A 110.3 . . ?
P4 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
P4 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 P3 105.2(6) . . ?
C27 C28 H28A 110.7 . . ?
P3 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
P3 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P3 121(2) . . ?
C34 C29 P3 119(2) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A P3 124.1(8) . . ?
C34A C29A P3 115.9(8) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 P3 119(2) . . ?
C40 C35 P3 121(2) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A P3 119.2(8) . . ?
C40A C35A P3 120.8(8) . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
C42 C41 C46 116.9(9) . . ?
C42 C41 P4 119.4(7) . . ?
C46 C41 P4 123.7(7) . . ?
C43 C42 C41 121.1(9) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.6(10) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.2(10) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 121.0(10) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 121.1(10) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 P4 118.6(4) . . ?
C52 C47 P4 121.4(4) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
O1 C53 O2 128.7(9) . . ?
O1 C53 C54 117.6(9) . . ?
O2 C53 C54 113.7(8) . . ?
C56 C54 C55 109.3(9) . . ?
C56 C54 C57 107.5(8) . . ?
C55 C54 C57 109.1(9) . . ?
C56 C54 C53 108.8(8) . . ?
C55 C54 C53 113.0(8) . . ?
C57 C54 C53 108.9(8) . . ?
C54 C55 C60 109.9(9) . . ?
C54 C55 H55A 109.7 . . ?
C60 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C60 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C62 C56 C54 110.8(10) . . ?
C62 C56 H56A 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C62 C56 H56B 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C54 109.7(9) . . ?
C58 C57 H57A 109.7 . . ?
C54 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
C54 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C59 C58 C57 110.5(11) . . ?
C59 C58 C63 110.8(11) . . ?
C57 C58 C63 109.0(11) . . ?
C59 C58 H58 108.8 . . ?
C57 C58 H58 108.8 . . ?
C63 C58 H58 108.8 . . ?
C60 C59 C58 108.5(11) . . ?
C60 C59 H59A 110.0 . . ?
C58 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 C61 108.7(11) . . ?
C59 C60 C55 110.1(10) . . ?
C61 C60 C55 109.6(10) . . ?
C59 C60 H60 109.5 . . ?
C61 C60 H60 109.5 . . ?
C55 C60 H60 109.5 . . ?
C62 C61 C60 109.6(9) . . ?
C62 C61 H61A 109.7 . . ?
C60 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 C56 110.1(10) . . ?
C61 C62 C63 110.1(12) . . ?
C56 C62 C63 109.8(9) . . ?
C61 C62 H62 108.9 . . ?
C56 C62 H62 108.9 . . ?
C63 C62 H62 108.9 . . ?
C62 C63 C58 107.3(10) . . ?
C62 C63 H63A 110.3 . . ?
C58 C63 H63A 110.3 . . ?
C62 C63 H63B 110.3 . . ?
C58 C63 H63B 110.3 . . ?
H63A C63 H63B 108.5 . . ?
O3 C64 O4 126.5(8) . . ?
O3 C64 C65 118.1(8) . . ?
O4 C64 C65 115.4(8) . . ?
C64 C65 C68 107.8(8) . . ?
C64 C65 C67 112.2(8) . . ?
C68 C65 C67 108.6(9) . . ?
C64 C65 C66 109.5(8) . . ?
C68 C65 C66 109.9(8) . . ?
C67 C65 C66 108.7(8) . . ?
C71 C66 C65 108.7(8) . . ?
C71 C66 H66A 110.0 . . ?
C65 C66 H66A 110.0 . . ?
C71 C66 H66B 110.0 . . ?
C65 C66 H66B 110.0 . . ?
H66A C66 H66B 108.3 . . ?
C73 C67 C65 111.0(8) . . ?
C73 C67 H67A 109.4 . . ?
C65 C67 H67A 109.4 . . ?
C73 C67 H67B 109.4 . . ?
C65 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C65 C68 C69 109.3(8) . . ?
C65 C68 H68A 109.8 . . ?
C69 C68 H68A 109.8 . . ?
C65 C68 H68B 109.8 . . ?
C69 C68 H68B 109.8 . . ?
H68A C68 H68B 108.3 . . ?
C74 C69 C68 110.7(9) . . ?
C74 C69 C70 109.1(9) . . ?
C68 C69 C70 108.0(9) . . ?
C74 C69 H69 109.7 . . ?
C68 C69 H69 109.7 . . ?
C70 C69 H69 109.7 . . ?
C71 C70 C69 109.6(9) . . ?
C71 C70 H70A 109.8 . . ?
C69 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
C70 C71 C72 110.6(10) . . ?
C70 C71 C66 110.0(9) . . ?
C72 C71 C66 109.0(9) . . ?
C70 C71 H71 109.1 . . ?
C72 C71 H71 109.1 . . ?
C66 C71 H71 109.1 . . ?
C73 C72 C71 109.5(9) . . ?
C73 C72 H72A 109.8 . . ?
C71 C72 H72A 109.8 . . ?
C73 C72 H72B 109.8 . . ?
C71 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C67 C73 C72 109.4(8) . . ?
C67 C73 C74 109.5(9) . . ?
C72 C73 C74 108.8(9) . . ?
C67 C73 H73 109.7 . . ?
C72 C73 H73 109.7 . . ?
C74 C73 H73 109.7 . . ?
C69 C74 C73 110.1(9) . . ?
C69 C74 H74A 109.6 . . ?
C73 C74 H74A 109.6 . . ?
C69 C74 H74B 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.2 . . ?
O6 C75 O5 123.8(9) . . ?
O6 C75 C76 119.1(8) . . ?
O5 C75 C76 117.0(9) . . ?
C78 C76 C77 109.4(9) . . ?
C78 C76 C79 109.5(10) . . ?
C77 C76 C79 109.1(10) . . ?
C78 C76 C75 110.1(9) . . ?
C77 C76 C75 108.9(8) . . ?
C79 C76 C75 109.9(8) . . ?
C76 C77 C82 110.2(9) . . ?
C76 C77 H77A 109.6 . . ?
C82 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
C82 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
C76 C78 C84 109.6(10) . . ?
C76 C78 H78A 109.7 . . ?
C84 C78 H78A 109.7 . . ?
C76 C78 H78B 109.7 . . ?
C84 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C76 C79 C80 108.8(9) . . ?
C76 C79 H79A 109.9 . . ?
C80 C79 H79A 109.9 . . ?
C76 C79 H79B 109.9 . . ?
C80 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C85 C80 C81 111.1(11) . . ?
C85 C80 C79 107.3(13) . . ?
C81 C80 C79 111.7(11) . . ?
C85 C80 H80 108.9 . . ?
C81 C80 H80 108.9 . . ?
C79 C80 H80 108.9 . . ?
C82 C81 C80 107.2(11) . . ?
C82 C81 H81A 110.3 . . ?
C80 C81 H81A 110.3 . . ?
C82 C81 H81B 110.3 . . ?
C80 C81 H81B 110.3 . . ?
H81A C81 H81B 108.5 . . ?
C83 C82 C81 112.1(11) . . ?
C83 C82 C77 109.7(10) . . ?
C81 C82 C77 109.0(10) . . ?
C83 C82 H82 108.7 . . ?
C81 C82 H82 108.7 . . ?
C77 C82 H82 108.7 . . ?
C82 C83 C84 109.4(10) . . ?
C82 C83 H83A 109.8 . . ?
C84 C83 H83A 109.8 . . ?
C82 C83 H83B 109.8 . . ?
C84 C83 H83B 109.8 . . ?
H83A C83 H83B 108.2 . . ?
C83 C84 C78 109.4(10) . . ?
C83 C84 C85 108.1(12) . . ?
C78 C84 C85 109.2(10) . . ?
C83 C84 H84 110.0 . . ?
C78 C84 H84 110.0 . . ?
C85 C84 H84 110.0 . . ?
C80 C85 C84 109.6(10) . . ?
C80 C85 H85A 109.8 . . ?
C84 C85 H85A 109.8 . . ?
C80 C85 H85B 109.8 . . ?
C84 C85 H85B 109.8 . . ?
H85A C85 H85B 108.2 . . ?
O7 C86 O8 124.7(9) . . ?
O7 C86 C87 115.8(8) . . ?
O8 C86 C87 119.4(8) . . ?
C88 C87 C90 110.8(9) . . ?
C88 C87 C89 108.6(8) . . ?
C90 C87 C89 108.8(9) . . ?
C88 C87 C86 110.9(8) . . ?
C90 C87 C86 110.6(8) . . ?
C89 C87 C86 107.0(8) . . ?
C87 C88 C93 109.8(8) . . ?
C87 C88 H88A 109.7 . . ?
C93 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
C93 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
C95 C89 C87 109.8(9) . . ?
C95 C89 H89A 109.7 . . ?
C87 C89 H89A 109.7 . . ?
C95 C89 H89B 109.7 . . ?
C87 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
C87 C90 C91 110.0(9) . . ?
C87 C90 H90A 109.7 . . ?
C91 C90 H90A 109.7 . . ?
C87 C90 H90B 109.7 . . ?
C91 C90 H90B 109.7 . . ?
H90A C90 H90B 108.2 . . ?
C90 C91 C96 108.5(11) . . ?
C90 C91 C92 109.2(10) . . ?
C96 C91 C92 110.6(10) . . ?
C90 C91 H91 109.5 . . ?
C96 C91 H91 109.5 . . ?
C92 C91 H91 109.5 . . ?
C93 C92 C91 108.5(10) . . ?
C93 C92 H92A 110.0 . . ?
C91 C92 H92A 110.0 . . ?
C93 C92 H92B 110.0 . . ?
C91 C92 H92B 110.0 . . ?
H92A C92 H92B 108.4 . . ?
C92 C93 C94 110.5(9) . . ?
C92 C93 C88 109.7(9) . . ?
C94 C93 C88 108.9(9) . . ?
C92 C93 H93 109.2 . . ?
C94 C93 H93 109.2 . . ?
C88 C93 H93 109.2 . . ?
C93 C94 C95 109.3(9) . . ?
C93 C94 H94A 109.8 . . ?
C95 C94 H94A 109.8 . . ?
C93 C94 H94B 109.8 . . ?
C95 C94 H94B 109.8 . . ?
H94A C94 H94B 108.3 . . ?
C96 C95 C89 109.9(9) . . ?
C96 C95 C94 110.1(10) . . ?
C89 C95 C94 108.3(9) . . ?
C96 C95 H95 109.5 . . ?
C89 C95 H95 109.5 . . ?
C94 C95 H95 109.5 . . ?
C95 C96 C91 109.1(9) . . ?
C95 C96 H96A 109.9 . . ?
C91 C96 H96A 109.9 . . ?
C95 C96 H96B 109.9 . . ?
C91 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
O10 C101 C102 120.8(18) . . ?
O10 C101 C103 119.5(17) . . ?
C102 C101 C103 119.8(16) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?

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
C21 P2 C1 C2 -86.6(7) . . . . ?
C15 P2 C1 C2 167.8(6) . . . . ?
Ru1 P2 C1 C2 40.1(7) . . . . ?
P2 C1 C2 P1 -49.1(7) . . . . ?
C9 P1 C2 C1 -89.4(6) . . . . ?
C3 P1 C2 C1 168.9(6) . . . . ?
Ru1 P1 C2 C1 39.5(6) . . . . ?
C9 P1 C3 C8 -53.8(9) . . . . ?
C2 P1 C3 C8 50.4(9) . . . . ?
Ru1 P1 C3 C8 170.5(7) . . . . ?
C9 P1 C3 C4 126.2(8) . . . . ?
C2 P1 C3 C4 -129.6(8) . . . . ?
Ru1 P1 C3 C4 -9.4(9) . . . . ?
C8 C3 C4 C5 -3.5(15) . . . . ?
P1 C3 C4 C5 176.5(9) . . . . ?
C3 C4 C5 C6 1.7(18) . . . . ?
C4 C5 C6 C7 0.8(19) . . . . ?
C5 C6 C7 C8 -1.6(17) . . . . ?
C6 C7 C8 C3 -0.2(16) . . . . ?
C4 C3 C8 C7 2.7(15) . . . . ?
P1 C3 C8 C7 -177.2(8) . . . . ?
C3 P1 C9 C14 116.4(8) . . . . ?
C2 P1 C9 C14 13.9(9) . . . . ?
Ru1 P1 C9 C14 -107.1(8) . . . . ?
C3 P1 C9 C10 -59.1(8) . . . . ?
C2 P1 C9 C10 -161.5(8) . . . . ?
Ru1 P1 C9 C10 77.4(8) . . . . ?
C14 C9 C10 C11 -1.8(15) . . . . ?
P1 C9 C10 C11 173.9(8) . . . . ?
C9 C10 C11 C12 1.9(16) . . . . ?
C10 C11 C12 C13 -1.1(16) . . . . ?
C11 C12 C13 C14 0.3(16) . . . . ?
C12 C13 C14 C9 -0.3(16) . . . . ?
C10 C9 C14 C13 1.1(15) . . . . ?
P1 C9 C14 C13 -174.5(8) . . . . ?
C21 P2 C15 C16 -54.3(9) . . . . ?
C1 P2 C15 C16 52.5(9) . . . . ?
Ru1 P2 C15 C16 174.8(7) . . . . ?
C21 P2 C15 C20 128.2(8) . . . . ?
C1 P2 C15 C20 -124.9(8) . . . . ?
Ru1 P2 C15 C20 -2.6(9) . . . . ?
C20 C15 C16 C17 1.5(16) . . . . ?
P2 C15 C16 C17 -176.0(9) . . . . ?
C15 C16 C17 C18 -1.4(19) . . . . ?
C16 C17 C18 C19 0.2(18) . . . . ?
C17 C18 C19 C20 0.9(17) . . . . ?
C18 C19 C20 C15 -0.8(16) . . . . ?
C16 C15 C20 C19 -0.3(14) . . . . ?
P2 C15 C20 C19 177.2(8) . . . . ?
C1 P2 C21 C22 10.5(11) . . . . ?
C15 P2 C21 C22 117.5(11) . . . . ?
Ru1 P2 C21 C22 -111.3(10) . . . . ?
C1 P2 C21 C26 -171.9(9) . . . . ?
C15 P2 C21 C26 -64.9(9) . . . . ?
Ru1 P2 C21 C26 66.4(10) . . . . ?
C26 C21 C22 C23 3.1(18) . . . . ?
P2 C21 C22 C23 -179.2(10) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C21 -1(2) . . . . ?
C22 C21 C26 C25 -0.8(18) . . . . ?
P2 C21 C26 C25 -178.7(10) . . . . ?
C41 P4 C27 C28 -80.9(7) . . . . ?
C47 P4 C27 C28 175.5(6) . . . . ?
Ru2 P4 C27 C28 48.0(7) . . . . ?
P4 C27 C28 P3 -54.2(7) . . . . ?
C29 P3 C28 C27 -95.1(15) . . . . ?
C35A P3 C28 C27 171.7(7) . . . . ?
C29A P3 C28 C27 -82.3(8) . . . . ?
C35 P3 C28 C27 157.9(14) . . . . ?
Ru2 P3 C28 C27 39.8(7) . . . . ?
C28 P3 C29 C30 -42(3) . . . . ?
C35 P3 C29 C30 60(3) . . . . ?
Ru2 P3 C29 C30 -171.1(19) . . . . ?
C28 P3 C29 C34 136.4(19) . . . . ?
C35 P3 C29 C34 -121(2) . . . . ?
Ru2 P3 C29 C34 8(3) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
P3 C29 C30 C31 179(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
P3 C29 C34 C33 -179(3) . . . . ?
C35A P3 C29A C30A 102.2(10) . . . . ?
C28 P3 C29A C30A -6.7(11) . . . . ?
Ru2 P3 C29A C30A -125.2(9) . . . . ?
C35A P3 C29A C34A -78.6(8) . . . . ?
C28 P3 C29A C34A 172.5(7) . . . . ?
Ru2 P3 C29A C34A 54.0(7) . . . . ?
C34A C29A C30A C31A 0.0 . . . . ?
P3 C29A C30A C31A 179.2(11) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C29A 0.0 . . . . ?
C30A C29A C34A C33A 0.0 . . . . ?
P3 C29A C34A C33A -179.2(10) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
P3 C35 C36 C37 -179(3) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
P3 C35 C40 C39 179(3) . . . . ?
C28 P3 C35A C36A -139.9(8) . . . . ?
C29A P3 C35A C36A 114.8(9) . . . . ?
Ru2 P3 C35A C36A -14.3(10) . . . . ?
C28 P3 C35A C40A 38.0(9) . . . . ?
C29A P3 C35A C40A -67.3(10) . . . . ?
Ru2 P3 C35A C40A 163.6(8) . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
P3 C35A C36A C37A 177.9(10) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C35A 0.0 . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
P3 C35A C40A C39A -177.9(10) . . . . ?
C27 P4 C41 C42 -179.0(9) . . . . ?
C47 P4 C41 C42 -73.3(9) . . . . ?
Ru2 P4 C41 C42 60.9(10) . . . . ?
C27 P4 C41 C46 2.3(10) . . . . ?
C47 P4 C41 C46 108.0(9) . . . . ?
Ru2 P4 C41 C46 -117.8(9) . . . . ?
C46 C41 C42 C43 -4.0(16) . . . . ?
P4 C41 C42 C43 177.2(8) . . . . ?
C41 C42 C43 C44 3.5(18) . . . . ?
C42 C43 C44 C45 -1.2(18) . . . . ?
C43 C44 C45 C46 -0.5(19) . . . . ?
C44 C45 C46 C41 -0.1(19) . . . . ?
C42 C41 C46 C45 2.3(17) . . . . ?
P4 C41 C46 C45 -179.0(9) . . . . ?
C41 P4 C47 C48 82.9(5) . . . . ?
C27 P4 C47 C48 -170.5(5) . . . . ?
Ru2 P4 C47 C48 -51.7(5) . . . . ?
C41 P4 C47 C52 -95.9(5) . . . . ?
C27 P4 C47 C52 10.7(6) . . . . ?
Ru2 P4 C47 C52 129.5(4) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
P4 C47 C48 C49 -178.8(5) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
P4 C47 C52 C51 178.7(5) . . . . ?
Ru1 O1 C53 O2 10.9(18) . . . . ?
Ru1 O1 C53 C54 -167.1(7) . . . . ?
Ru2 O2 C53 O1 -5.0(15) . . . . ?
Ru2 O2 C53 C54 173.0(6) . . . . ?
O1 C53 C54 C56 58.0(12) . . . . ?
O2 C53 C54 C56 -120.2(9) . . . . ?
O1 C53 C54 C55 179.7(9) . . . . ?
O2 C53 C54 C55 1.4(12) . . . . ?
O1 C53 C54 C57 -58.9(11) . . . . ?
O2 C53 C54 C57 122.8(9) . . . . ?
C56 C54 C55 C60 -58.2(13) . . . . ?
C57 C54 C55 C60 59.1(12) . . . . ?
C53 C54 C55 C60 -179.5(9) . . . . ?
C55 C54 C56 C62 58.6(12) . . . . ?
C57 C54 C56 C62 -59.7(11) . . . . ?
C53 C54 C56 C62 -177.6(9) . . . . ?
C56 C54 C57 C58 59.9(12) . . . . ?
C55 C54 C57 C58 -58.5(12) . . . . ?
C53 C54 C57 C58 177.7(9) . . . . ?
C54 C57 C58 C59 59.6(13) . . . . ?
C54 C57 C58 C63 -62.4(12) . . . . ?
C57 C58 C59 C60 -59.8(14) . . . . ?
C63 C58 C59 C60 61.1(14) . . . . ?
C58 C59 C60 C61 -60.0(13) . . . . ?
C58 C59 C60 C55 60.0(15) . . . . ?
C54 C55 C60 C59 -60.6(14) . . . . ?
C54 C55 C60 C61 58.9(13) . . . . ?
C59 C60 C61 C62 61.1(13) . . . . ?
C55 C60 C61 C62 -59.3(14) . . . . ?
C60 C61 C62 C56 59.4(14) . . . . ?
C60 C61 C62 C63 -61.8(13) . . . . ?
C54 C56 C62 C61 -59.5(13) . . . . ?
C54 C56 C62 C63 61.9(14) . . . . ?
C61 C62 C63 C58 60.1(12) . . . . ?
C56 C62 C63 C58 -61.3(14) . . . . ?
C59 C58 C63 C62 -60.2(13) . . . . ?
C57 C58 C63 C62 61.7(13) . . . . ?
Ru2 O3 C64 O4 12.3(18) . . . . ?
Ru2 O3 C64 C65 -166.6(7) . . . . ?
Ru1 O4 C64 O3 -2.0(16) . . . . ?
Ru1 O4 C64 C65 176.9(6) . . . . ?
O3 C64 C65 C68 66.8(11) . . . . ?
O4 C64 C65 C68 -112.2(10) . . . . ?
O3 C64 C65 C67 -173.6(9) . . . . ?
O4 C64 C65 C67 7.4(12) . . . . ?
O3 C64 C65 C66 -52.8(12) . . . . ?
O4 C64 C65 C66 128.3(9) . . . . ?
C64 C65 C66 C71 177.5(9) . . . . ?
C68 C65 C66 C71 59.2(11) . . . . ?
C67 C65 C66 C71 -59.6(11) . . . . ?
C64 C65 C67 C73 -179.2(9) . . . . ?
C68 C65 C67 C73 -60.1(11) . . . . ?
C66 C65 C67 C73 59.4(11) . . . . ?
C64 C65 C68 C69 -179.6(9) . . . . ?
C67 C65 C68 C69 58.6(11) . . . . ?
C66 C65 C68 C69 -60.3(12) . . . . ?
C65 C68 C69 C74 -59.1(12) . . . . ?
C65 C68 C69 C70 60.2(12) . . . . ?
C74 C69 C70 C71 58.9(11) . . . . ?
C68 C69 C70 C71 -61.4(12) . . . . ?
C69 C70 C71 C72 -58.5(11) . . . . ?
C69 C70 C71 C66 61.9(11) . . . . ?
C65 C66 C71 C70 -60.2(12) . . . . ?
C65 C66 C71 C72 61.1(12) . . . . ?
C70 C71 C72 C73 59.6(11) . . . . ?
C66 C71 C72 C73 -61.4(12) . . . . ?
C65 C67 C73 C72 -59.6(12) . . . . ?
C65 C67 C73 C74 59.6(11) . . . . ?
C71 C72 C73 C67 60.1(12) . . . . ?
C71 C72 C73 C74 -59.5(11) . . . . ?
C68 C69 C74 C73 58.5(12) . . . . ?
C70 C69 C74 C73 -60.2(11) . . . . ?
C67 C73 C74 C69 -58.3(11) . . . . ?
C72 C73 C74 C69 61.2(11) . . . . ?
Ru1 O5 C75 O6 0.5(14) . . . . ?
Ru1 O5 C75 C76 179.5(6) . . . . ?
O6 C75 C76 C78 -32.2(13) . . . . ?
O5 C75 C76 C78 148.8(9) . . . . ?
O6 C75 C76 C77 87.7(12) . . . . ?
O5 C75 C76 C77 -91.3(11) . . . . ?
O6 C75 C76 C79 -152.9(11) . . . . ?
O5 C75 C76 C79 28.1(14) . . . . ?
C78 C76 C77 C82 -59.4(12) . . . . ?
C79 C76 C77 C82 60.3(12) . . . . ?
C75 C76 C77 C82 -179.7(9) . . . . ?
C77 C76 C78 C84 59.6(12) . . . . ?
C79 C76 C78 C84 -59.8(12) . . . . ?
C75 C76 C78 C84 179.2(9) . . . . ?
C78 C76 C79 C80 62.5(15) . . . . ?
C77 C76 C79 C80 -57.1(15) . . . . ?
C75 C76 C79 C80 -176.5(12) . . . . ?
C76 C79 C80 C85 -63.3(15) . . . . ?
C76 C79 C80 C81 58.7(17) . . . . ?
C85 C80 C81 C82 59.0(13) . . . . ?
C79 C80 C81 C82 -60.7(14) . . . . ?
C80 C81 C82 C83 -60.1(13) . . . . ?
C80 C81 C82 C77 61.5(13) . . . . ?
C76 C77 C82 C83 59.7(13) . . . . ?
C76 C77 C82 C81 -63.3(14) . . . . ?
C81 C82 C83 C84 61.7(13) . . . . ?
C77 C82 C83 C84 -59.5(13) . . . . ?
C82 C83 C84 C78 59.9(14) . . . . ?
C82 C83 C84 C85 -58.9(13) . . . . ?
C76 C78 C84 C83 -59.9(13) . . . . ?
C76 C78 C84 C85 58.2(14) . . . . ?
C81 C80 C85 C84 -60.1(14) . . . . ?
C79 C80 C85 C84 62.3(14) . . . . ?
C83 C84 C85 C80 58.6(13) . . . . ?
C78 C84 C85 C80 -60.3(15) . . . . ?
Ru2 O7 C86 O8 9.6(14) . . . . ?
Ru2 O7 C86 C87 -172.1(6) . . . . ?
O7 C86 C87 C88 26.3(12) . . . . ?
O8 C86 C87 C88 -155.4(9) . . . . ?
O7 C86 C87 C90 149.7(9) . . . . ?
O8 C86 C87 C90 -31.9(12) . . . . ?
O7 C86 C87 C89 -92.0(10) . . . . ?
O8 C86 C87 C89 86.4(11) . . . . ?
C90 C87 C88 C93 58.5(11) . . . . ?
C89 C87 C88 C93 -60.9(11) . . . . ?
C86 C87 C88 C93 -178.1(8) . . . . ?
C88 C87 C89 C95 61.4(11) . . . . ?
C90 C87 C89 C95 -59.3(11) . . . . ?
C86 C87 C89 C95 -178.8(8) . . . . ?
C88 C87 C90 C91 -58.6(12) . . . . ?
C89 C87 C90 C91 60.7(12) . . . . ?
C86 C87 C90 C91 177.9(9) . . . . ?
C87 C90 C91 C96 -61.6(12) . . . . ?
C87 C90 C91 C92 59.0(13) . . . . ?
C90 C91 C92 C93 -60.3(13) . . . . ?
C96 C91 C92 C93 59.0(12) . . . . ?
C91 C92 C93 C94 -59.4(12) . . . . ?
C91 C92 C93 C88 60.7(12) . . . . ?
C87 C88 C93 C92 -60.0(12) . . . . ?
C87 C88 C93 C94 61.0(12) . . . . ?
C92 C93 C94 C95 60.2(12) . . . . ?
C88 C93 C94 C95 -60.4(12) . . . . ?
C87 C89 C95 C96 59.5(12) . . . . ?
C87 C89 C95 C94 -60.9(12) . . . . ?
C93 C94 C95 C96 -59.7(12) . . . . ?
C93 C94 C95 C89 60.5(12) . . . . ?
C89 C95 C96 C91 -60.1(12) . . . . ?
C94 C95 C96 C91 59.1(12) . . . . ?
C90 C91 C96 C95 60.6(13) . . . . ?
C92 C91 C96 C95 -59.2(13) . . . . ?

_refine_diff_density_max         1.639
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.198



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, MeOH'
