# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2000
# CCDC Number: 440/168.



#======================================================================

data_global
#======================================================================


# 0. AUDIT DETAILS

_audit_creation_date                 'Sep 02 12:50:56 1999'
_audit_creation_method               'PLATON <TABLE ACC option'
_audit_update_record
;
 ?
;

#======================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name           # Name of author for correspondence
;
 Prof. Dr. Henri Brunner
;
_publ_contact_author_address        # address of author for correspondence
;
  Institut f\"ur Anorganische Chemie
  Universit\"at Regensburg
  D-93040 Regensburg
  Germany
;

_publ_contact_author_email           'Henri.Brunner@chemie.uni-regensburg.de'
_publ_contact_author_fax             '(+) 49 941 943 4439'
_publ_contact_author_phone           '(+) 49 941 943 4440'

_publ_requested_journal              'New J. Chem'
# Publication choise FI FM FO CI CM CO AD
_publ_requested_category             ?
_publ_requested_coeditor_name        ?

_publ_contact_letter                # Include date of submission
;
Date of submission ?

Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;

#======================================================================


# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)

_journal_date_recd_electronic        ?

_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?

_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?

_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;

_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?


_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?


#======================================================================


# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
 Optically Active Transition Metal Complexes, Part 122.
 New Chiral Half-sandwich Ruthenium Complexes, in which
 the Arene Ligand is Tethered to a PN Ligand
;
_publ_section_title_footnote
;
 ?
;

# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.


loop_
_publ_author_name
_publ_author_address
  'H. Brunner'
;
  Institut f\"ur Anorganische Chemie
  Universit\"at Regensburg
  D-93040 Regensburg
  Germany
;
   'C. Valerio'
;
  Institut f\"ur Anorganische Chemie
  Universit\"at Regensburg
  D-93040 Regensburg
  Germany
;
   'M. Zabel'
;
  Zentrale Analytik
  R\"ontgenstrukturanalyse
  Universit\"at Regensburg
  D-93040 Regensburg
  Germany
;


#======================================================================


# 4. TEXT

_publ_section_synopsis
;
 ?
;
_publ_section_abstract
;
 A concept is presented to fix the otherwise labile metal configuration
 in chiral half-sandwich ruthenium complexes by three-point-attachment
 ligands. Ligands of this type are prepared by tetheringthe backbone of
 the PN ligand 1 to a cyclopentadienyl 2 or arene system (3,4). In 
half-
 sandwich ruthenium complexes the arene-PN ligands bind in a three-
point-
 attachment (5,6) and in a bidentate PN-coordination (7-9), 
respectively.
;

# Insert blank lines between paragraphs

_publ_section_comment
;
 ?
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
All crystals were of poor quality and weak reflecting power, therefore
all quality factors, especially R(int), are fairly high.
The structure was solved by direct methods (SIR-97) and refined by
full-matrix anisotropic least squares (SHELXL97).The H-atoms were
calculated geometrically and a riding model was used during refinement
process. Two solvent accessible voids were detected in the elementary 
cell
but the solvent molecules were obviously disordered. Therefore size and
number of electrons per void were refined and the contribution to the
calculated structure factors of the disordered solvent was taken into 
account
by back-Fourier transformation of all density found in the disordered 
solvent
area with the program SQUEEZE (Sluis & Spek, 1990). The voids were 
located at
(0,1/2,0) and (0,0,1/2), both with a volume of 352 \%A^3^ and
containing 16 e^-^.
;

# Insert blank lines between references

_publ_section_references
;
 Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
   (1993) J. Appl. Cryst. 26, 343-350.

 Flack, H.D. (1983). Acta Cryst. A39, 876-881.

 Sheldrick, G.M. SHELXL97. Program for crystal structure
   refinement. University of G\\"ottingen, Germany, 1997.

 Sluis, P. v.d., Spek, A.L. (1990). Acta Cryst. A46, 194-201.

 Spek, A.L. (1990). Acta Cryst. A46, C-34.

 STOE (1998) IPDS-software, version 2.89, STOE & CIE GmbH, Darmstadt,
   Germany.

 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions
;
 ?
;
_publ_section_acknowledgements
; View of the title compound with the atom numbering scheme
Displacement ellipsoids for non-H atoms are drawn at the 50% 
probability level
;

#======================================================================


data_99029

#======================================================================


# 5. CHEMICAL DATA

_chemical_name_systematic
;
 ?
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C44 H40 N P2 Ru, F6 P'
_chemical_formula_structural         ?
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_sum
'C44 H40 F6 N P3 Ru'
_chemical_formula_weight                890.75
_chemical_compound_source           'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru  Ru   -1.2594    0.8363
 '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'
 N   N    0.0061    0.0033
 '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'
 H   H    0.0000    0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 C   C    0.0033    0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#======================================================================


# 6. CRYSTAL DATA

_symmetry_cell_setting                 Monoclinic
_symmetry_space_group_name_Hall      '-P 2ybc'
_symmetry_space_group_name_H-M       'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x,1/2+y,1/2-z
 -x,-y,-z
 x,1/2-y,1/2+z

_cell_length_a                         10.8328(12)
_cell_length_b                           24.560(2)
_cell_length_c                         17.0067(15)
_cell_angle_alpha                               90
_cell_angle_beta                       101.074(12)
_cell_angle_gamma                               90
_cell_volume                             4440.4(7)
_cell_formula_units_Z                    4
_cell_measurement_temperature          297(2)
_cell_measurement_reflns_used        8000
_cell_measurement_theta_min          2.0
_cell_measurement_theta_max          20.5
_cell_special_details
;
Cell parameters were determined by indexing 8000 reflections with
I/sigma limit 6.0.
;

_exptl_crystal_description           'needle'
_exptl_crystal_colour                'translucent yellow'
_exptl_crystal_size_max             0.40
_exptl_crystal_size_mid             0.02
_exptl_crystal_size_min             0.02
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.332
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                      1816
_exptl_absorpt_coefficient_mu             0.52
_exptl_crystal_density_meas_temp     ?
_exptl_absorpt_correction_type       none
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?

#======================================================================


# 7. EXPERIMENTAL DATA

_exptl_special_details
;
Data were collected applying an imaging plate system (STOE) with the
following  measurement parameters:

         Detector distance [mm]                                  73
         Phi movement mode                              Oscillation
         Phi incr. [degrees]                                    0.8
         Number of exposures                                    335
         Irradiation / exposure [min]                         45.00

For a detailed description of the method see: Sheldrick, G.M., Paulus, 
E.
Vertesy, L. & Hahn, F. (1995) Acta Cryst. B51, 89-98.
;

_diffrn_ambient_temperature          297(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type               'Mo K\a'
_diffrn_radiation_source             'fine-focus sealed tube'
_diffrn_radiation_monochromator      'graphite'

_diffrn_measurement_device_type      'STOE-IPDS diffractometer'
_diffrn_measurement_method           'rotation'
_diffrn_detector_area_resol_mean     ?

_diffrn_standards_number             0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time      0
_diffrn_standards_decay_%            0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number                57915
_diffrn_reflns_av_R_equivalents       0.1630
_diffrn_reflns_av_sigmaI/netI         0.1830
_diffrn_reflns_limit_h_min             -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min             -30
_diffrn_reflns_limit_k_max              30
_diffrn_reflns_limit_l_min             -20
_diffrn_reflns_limit_l_max              20
_diffrn_reflns_theta_min              2.06
_diffrn_reflns_theta_max             25.91
_diffrn_measured_fraction_theta_max    0.992
_diffrn_reflns_theta_full              25.91
_diffrn_measured_fraction_theta_full   0.992
# number of unique reflections
_reflns_number_total                    8584
# number of observed reflections ( n sig(I))
_reflns_number_gt                       3295
_reflns_threshold_expression         2sigma(i)

_computing_data_collection           'STOE (1998)'
_computing_cell_refinement           'STOE (1998)'
_computing_data_reduction            'STOE (1998)'
_computing_structure_solution        'SIR-97 (Altomare, 1993)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        'PLATON (Spek, 1990)'
_computing_publication_material      'PLATON (Spek, 1990)'

#======================================================================


# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method         none
_refine_ls_abs_structure_details     none
_refine_ls_abs_structure_Flack       ?
_refine_ls_number_reflns                  8584
_refine_ls_number_parameters               496
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.1849
_refine_ls_R_factor_gt                  0.0573
_refine_ls_wR_factor_ref                0.1536
_refine_ls_wR_factor_gt                 0.1154
_refine_ls_goodness_of_fit_ref           0.843
_refine_ls_restrained_S_all              0.843
_refine_ls_shift/su_max                  0.001
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 0.933
_refine_diff_density_min                -0.303
_refine_diff_density_rms                 0.099

#======================================================================


# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
 Ru1    Ru Uani    0.70640(6)   0.29291(3)   0.65898(4)     1.000   
0.0510(2)
 P1     P  Uani   0.58833(17)   0.27031(9)  0.53679(12)     1.000   
0.0539(7)
 P2     P  Uani   0.86522(17)   0.34950(9)  0.63382(12)     1.000   
0.0539(7)
 N1     N  Uani     0.5525(5)    0.3476(3)    0.6473(4)     1.000    
0.056(3)
 C1     C  Uani     0.6010(7)    0.2306(3)    0.7044(4)     1.000    
0.056(3)
 C2     C  Uani     0.7125(6)    0.2076(4)    0.6863(4)     1.000    
0.060(3)
 C3     C  Uani     0.8183(7)    0.2303(3)    0.7347(5)     1.000    
0.063(3)
 C4     C  Uani     0.7747(8)    0.2684(3)    0.7860(5)     1.000    
0.062(3)
 C5     C  Uani     0.6428(8)    0.2675(3)    0.7671(5)     1.000    
0.061(3)
 C6     C  Uani     0.4633(7)    0.2231(3)    0.6554(5)     1.000    
0.061(3)
 C7     C  Uani     0.4439(7)    0.2664(4)    0.5846(5)     1.000    
0.059(3)
 C8     C  Uani     0.4390(7)    0.3241(4)    0.6159(5)     1.000    
0.062(3)
 C9     C  Uani     0.3260(7)    0.3525(4)    0.6153(5)     1.000    
0.073(4)
 C10    C  Uani     0.3284(9)    0.4028(4)    0.6468(6)     1.000    
0.079(4)
 C11    C  Uani     0.4412(8)    0.4262(4)    0.6794(6)     1.000    
0.076(4)
 C12    C  Uani     0.5511(8)    0.3983(4)    0.6779(5)     1.000    
0.062(3)
 C13    C  Uani     0.4450(8)    0.1653(4)    0.6241(5)     1.000    
0.075(4)
 C14    C  Uani     0.3702(8)    0.2343(4)    0.7100(5)     1.000    
0.082(4)
 C15    C  Uani     0.6026(6)    0.2077(4)    0.4835(4)     1.000    
0.059(3)
 C16    C  Uani     0.7173(8)    0.1819(4)    0.4903(5)     1.000    
0.065(3)
 C17    C  Uani     0.7280(9)    0.1347(4)    0.4487(6)     1.000    
0.080(4)
 C18    C  Uani    0.6225(11)    0.1113(4)    0.3992(6)     1.000    
0.089(4)
 C19    C  Uani     0.5074(9)    0.1366(4)    0.3926(5)     1.000    
0.081(4)
 C20    C  Uani     0.4978(8)    0.1836(4)    0.4329(5)     1.000    
0.067(3)
 C21    C  Uani     0.5509(7)    0.3173(3)    0.4543(4)     1.000    
0.060(3)
 C22    C  Uani     0.4370(9)    0.3449(4)    0.4288(5)     1.000    
0.086(4)
 C23    C  Uani    0.4222(13)    0.3829(5)    0.3696(7)     1.000    
0.110(5)
 C24    C  Uani    0.5196(17)    0.3960(5)    0.3335(6)     1.000    
0.119(6)
 C25    C  Uani    0.6320(12)    0.3699(5)    0.3550(6)     1.000    
0.093(5)
 C26    C  Uani     0.6481(9)    0.3310(4)    0.4142(5)     1.000    
0.075(3)
 C27    C  Uani     0.9568(6)    0.3246(3)    0.5598(4)     1.000    
0.050(3)
 C28    C  Uani     0.9826(7)    0.3564(4)    0.4978(5)     1.000    
0.063(3)
 C29    C  Uani     1.0380(8)    0.3336(4)    0.4394(5)     1.000    
0.075(4)
 C30    C  Uani     1.0727(8)    0.2801(4)    0.4430(5)     1.000    
0.076(4)
 C31    C  Uani     1.0523(8)    0.2488(4)    0.5047(6)     1.000    
0.076(4)
 C32    C  Uani     0.9912(7)    0.2705(4)    0.5621(5)     1.000    
0.063(3)
 C33    C  Uani     0.8382(7)    0.4200(3)    0.6021(5)     1.000    
0.059(3)
 C34    C  Uani     0.7242(8)    0.4351(4)    0.5506(5)     1.000    
0.067(3)
 C35    C  Uani    0.7072(10)    0.4880(4)    0.5223(6)     1.000    
0.082(4)
 C36    C  Uani    0.7993(11)    0.5262(4)    0.5440(7)     1.000    
0.093(5)
 C37    C  Uani    0.9100(11)    0.5126(4)    0.5942(6)     1.000    
0.093(5)
 C38    C  Uani     0.9260(8)    0.4606(4)    0.6209(5)     1.000    
0.074(4)
 C39    C  Uani     0.9822(7)    0.3574(3)    0.7266(5)     1.000    
0.057(3)
 C40    C  Uani     1.0930(7)    0.3277(4)    0.7434(5)     1.000    
0.071(3)
 C41    C  Uani     1.1718(8)    0.3315(4)    0.8160(6)     1.000    
0.084(4)
 C42    C  Uani     1.1453(9)    0.3658(5)    0.8728(6)     1.000    
0.093(5)
 C43    C  Uani     1.0385(9)    0.3964(5)    0.8584(6)     1.000    
0.093(4)
 C44    C  Uani     0.9548(8)    0.3922(4)    0.7852(6)     1.000    
0.085(4)
 P3     P  Uani     1.0522(4)  0.10214(19)    0.6687(3)     1.000    
0.131(2)
 F1     F  Uani    1.0236(12)    0.0459(4)   0.6467(10)     1.000    
0.280(8)
 F2     F  Uani    1.1318(18)    0.1076(7)   0.6149(12)     1.000   
0.336(11)
 F3     F  Uani    0.9390(10)    0.1268(6)    0.6278(8)     1.000    
0.268(8)
 F4     F  Uani    1.1680(17)    0.0864(8)   0.7219(13)     1.000   
0.364(13)
 F5     F  Uani      0.991(2)    0.0973(7)    0.7382(9)     1.000   
0.324(12)
 F6     F  Uani    1.0831(11)    0.1624(5)   0.6991(11)     1.000    
0.286(8)
 H2     H  Uiso       0.71470      0.18110      0.64750     1.000      
0.0720
 H3     H  Uiso       0.90180      0.22210      0.73380     1.000      
0.0760
 H4     H  Uiso       0.82420      0.29000      0.82470     1.000      
0.0750
 H5     H  Uiso       0.59030      0.28830      0.79250     1.000      
0.0740
 H7A    H  Uiso       0.36850      0.25810      0.54450     1.000      
0.0720
 H9A    H  Uiso       0.24950      0.33650      0.59320     1.000      
0.0880
 H10A   H  Uiso       0.25370      0.42160      0.64640     1.000      
0.0950
 H11A   H  Uiso       0.44370      0.46060      0.70240     1.000      
0.0910
 H12A   H  Uiso       0.62730      0.41510      0.69880     1.000      
0.0750
 H13A   H  Uiso       0.50450      0.15770      0.59030     1.000      
0.0900
 H13B   H  Uiso       0.45780      0.14030      0.66830     1.000      
0.0900
 H13C   H  Uiso       0.36110      0.16120      0.59380     1.000      
0.0900
 H14A   H  Uiso       0.38420      0.20910      0.75390     1.000      
0.0990
 H14B   H  Uiso       0.38160      0.27080      0.73020     1.000      
0.0990
 H14C   H  Uiso       0.28600      0.23010      0.68020     1.000      
0.0990
 H16    H  Uiso       0.78790      0.19650      0.52330     1.000      
0.0780
 H17A   H  Uiso       0.80620      0.11800      0.45330     1.000      
0.0960
 H18A   H  Uiso       0.63020      0.07930      0.37140     1.000      
0.1060
 H19A   H  Uiso       0.43640      0.12150      0.36060     1.000      
0.0980
 H20A   H  Uiso       0.41980      0.20060      0.42710     1.000      
0.0810
 H22A   H  Uiso       0.36930      0.33700      0.45320     1.000      
0.1030
 H23A   H  Uiso       0.34480      0.40000      0.35370     1.000      
0.1310
 H24A   H  Uiso       0.50960      0.42280      0.29420     1.000      
0.1430
 H25A   H  Uiso       0.69820      0.37840      0.32950     1.000      
0.1110
 H26A   H  Uiso       0.72520      0.31330      0.42790     1.000      
0.0900
 H28A   H  Uiso       0.96250      0.39320      0.49550     1.000      
0.0760
 H29A   H  Uiso       1.05200      0.35490      0.39690     1.000      
0.0890
 H30A   H  Uiso       1.11020      0.26520      0.40310     1.000      
0.0910
 H31A   H  Uiso       1.07920      0.21270      0.50860     1.000      
0.0910
 H32A   H  Uiso       0.97320      0.24830      0.60270     1.000      
0.0760
 H34A   H  Uiso       0.66080      0.40950      0.53580     1.000      
0.0810
 H35A   H  Uiso       0.63260      0.49750      0.48820     1.000      
0.0980
 H36A   H  Uiso       0.78680      0.56170      0.52480     1.000      
0.1120
 H37A   H  Uiso       0.97270      0.53850      0.60950     1.000      
0.1120
 H38A   H  Uiso       1.00180      0.45190      0.65430     1.000      
0.0890
 H40A   H  Uiso       1.11390      0.30480      0.70440     1.000      
0.0850
 H41A   H  Uiso       1.24440      0.31040      0.82650     1.000      
0.1010
 H42A   H  Uiso       1.20030      0.36850      0.92190     1.000      
0.1110
 H43A   H  Uiso       1.02120      0.42020      0.89750     1.000      
0.1120
 H44A   H  Uiso       0.88110      0.41260      0.77570     1.000      
0.1020

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
  Ru1      0.0430(3)  0.0675(4)  0.0417(3)   0.0021(4)   0.0060(2)   
0.0002(4)
  P1      0.0431(10) 0.0717(15) 0.0460(12)  0.0026(10)   0.0064(9)  -0.0025(9)
  P2      0.0447(11) 0.0666(15) 0.0498(12)  0.0000(11)   0.0074(9)  
0.0012(10)
  N1        0.047(4)   0.075(5)   0.047(4)   -0.001(4)    0.013(3)   -0.004(3)
  C1        0.062(5)   0.069(5)   0.037(4)    0.007(4)    0.013(4)    
0.002(4)
  C2        0.048(4)   0.088(6)   0.046(4)   -0.014(5)    0.011(4)   -0.005(5)
  C3        0.055(5)   0.080(6)   0.056(5)    0.010(5)    0.013(4)    
0.002(4)
  C4        0.067(5)   0.073(6)   0.042(5)    0.004(4)   -0.001(4)   -0.004(4)
  C5        0.071(5)   0.070(6)   0.045(5)    0.009(4)    0.019(4)    
0.004(4)
  C6        0.055(4)   0.075(6)   0.054(5)   -0.003(4)    0.014(4)   -0.010(4)
  C7        0.044(4)   0.076(6)   0.055(5)   -0.002(5)    0.002(4)    
0.002(4)
  C8        0.047(5)   0.087(7)   0.052(5)    0.018(5)    0.008(4)    
0.004(4)
  C9        0.053(5)   0.100(8)   0.064(6)    0.011(6)    0.006(4)    
0.010(5)
  C10       0.065(6)   0.089(8)   0.084(7)    0.003(6)    0.018(5)    
0.019(5)
  C11       0.066(6)   0.081(7)   0.084(7)   -0.002(5)    0.023(5)    
0.017(5)
  C12       0.072(5)   0.065(6)   0.051(5)   -0.006(4)    0.014(4)    
0.000(4)
  C13       0.071(6)   0.090(7)   0.063(6)   -0.003(5)    0.009(4)   -0.012(5)
  C14       0.076(6)   0.105(7)   0.069(6)    0.018(5)    0.021(5)    
0.000(5)
  C15       0.050(4)   0.086(6)   0.042(4)   -0.008(5)    0.013(3)   -0.007(5)
  C16       0.070(5)   0.084(6)   0.044(5)   -0.007(4)    0.017(4)    
0.004(5)
  C17       0.073(6)   0.097(8)   0.073(7)    0.002(6)    0.020(5)    
0.020(5)
  C18       0.108(8)   0.095(8)   0.064(7)   -0.004(6)    0.018(6)    
0.005(7)
  C19       0.084(7)   0.089(7)   0.067(6)   -0.014(6)    0.005(5)   -0.013(6)
  C20       0.066(5)   0.080(7)   0.055(5)   -0.005(5)    0.013(4)   -0.003(5)
  C21       0.063(5)   0.071(6)   0.042(4)    0.003(4)    0.001(4)   -0.005(4)
  C22       0.082(6)   0.119(9)   0.052(6)    0.008(6)    0.003(5)    
0.026(6)
  C23      0.139(10)  0.122(10)   0.062(7)    0.022(7)    0.004(7)    
0.050(8)
  C24      0.223(16)   0.080(8)   0.049(7)    0.014(6)    0.014(9)   
0.020(10)
  C25      0.132(10)   0.100(9)   0.048(6)    0.000(6)    0.020(6)   -0.021(7)
  C26       0.087(6)   0.089(7)   0.050(5)   -0.007(5)    0.015(5)   -0.008(5)
  C27       0.036(4)   0.056(5)   0.055(5)    0.004(4)    0.003(3)   -0.003(4)
  C28       0.059(5)   0.076(6)   0.057(5)   -0.001(5)    0.015(4)   -0.002(4)
  C29       0.072(6)   0.083(7)   0.072(6)    0.007(5)    0.022(5)   -0.009(5)
  C30       0.067(5)   0.101(8)   0.066(6)   -0.016(6)    0.029(4)   -0.007(5)
  C31       0.065(5)   0.081(7)   0.083(7)   -0.008(6)    0.019(5)   -0.001(5)
  C32       0.048(4)   0.077(6)   0.067(6)    0.007(5)    0.015(4)   -0.004(4)
  C33       0.055(5)   0.064(6)   0.058(5)    0.000(4)    0.012(4)   -0.006(4)
  C34       0.069(5)   0.072(7)   0.060(6)   -0.007(5)    0.011(4)    
0.002(5)
  C35       0.098(7)   0.067(7)   0.079(7)    0.013(6)    0.013(5)    
0.026(6)
  C36       0.115(8)   0.059(7)   0.104(9)    0.005(6)    0.018(7)   -0.006(6)
  C37       0.105(8)   0.077(8)   0.089(8)    0.000(6)   -0.004(6)   -0.017(6)
  C38       0.064(5)   0.069(7)   0.082(7)    0.008(5)   -0.001(5)   -0.006(5)
  C39       0.051(4)   0.069(6)   0.052(5)   -0.005(4)    0.011(4)   -0.010(4)
  C40       0.053(5)   0.105(7)   0.052(5)    0.007(5)    0.003(4)   -0.004(5)
  C41       0.050(5)   0.125(9)   0.071(6)   -0.012(6)   -0.005(5)    
0.005(5)
  C42       0.061(6)  0.142(10)   0.065(7)    0.004(7)   -0.012(5)   -0.018(6)
  C43       0.079(7)   0.129(9)   0.068(7)   -0.028(6)    0.007(5)   -0.013(6)
  C44       0.063(6)   0.110(8)   0.076(7)   -0.015(6)   -0.002(5)    
0.002(5)
  P3        0.108(3)   0.132(4)   0.149(4)    0.037(3)    0.011(3)    
0.011(2)
  F1       0.255(13)   0.123(8)    0.48(2)  -0.111(10)   0.117(14)   -0.057(8)
  F2         0.37(2)  0.325(19)    0.40(2)  -0.029(16)     0.29(2)  -0.043(16)
  F3        0.157(8)  0.356(17)  0.252(13)  -0.004(12)   -0.062(9)   
0.109(10)
  F4       0.236(14)    0.44(3)    0.35(2)     0.04(2)  -0.107(17)   
0.116(17)
  F5         0.49(3)  0.314(18)  0.204(13)   0.057(12)   0.155(17)  -0.050(17)
  F6       0.185(10)  0.183(11)    0.49(2)  -0.022(13)   0.064(13)   -0.012(9)


_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All esds are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Ru1     P1         2.289(2)                     .       .
yes
 Ru1     P2         2.315(2)                     .       .
yes
 Ru1     N1         2.120(6)                     .       .
yes
 Ru1     C1         2.140(7)                     .       .
yes
 Ru1     C2        2.144(10)                     .       .
yes
 Ru1     C3         2.212(8)                     .       .
yes
 Ru1     C4         2.228(8)                     .       .
yes
 Ru1     C5         2.175(8)                     .       .
yes
 P1      C7         1.899(8)                     .       .
yes
 P1      C15        1.807(9)                     .       .
yes
 P1      C21        1.802(7)                     .       .
yes
 P2      C27        1.850(7)                     .       .
yes
 P2      C33        1.820(8)                     .       .
yes
 P2      C39        1.834(8)                     .       .
yes
 P3      F3        1.424(13)                     .       .
yes
 P3      F1        1.449(12)                     .       .
yes
 P3      F2          1.38(2)                     .       .
yes
 P3      F6        1.582(14)                     .       .
yes
 P3      F4          1.45(2)                     .       .
yes
 P3      F5        1.467(19)                     .       .
yes
 N1      C8        1.370(10)                     .       .
yes
 N1      C12       1.351(12)                     .       .
yes
 C1      C5        1.406(11)                     .       .
no
 C1      C2        1.420(11)                     .       .
no
 C1      C6        1.574(11)                     .       .
no
 C2      C3        1.393(11)                     .       .
no
 C3      C4        1.421(11)                     .       .
no
 C4      C5        1.403(12)                     .       .
no
 C6      C13       1.516(12)                     .       .
no
 C6      C14       1.521(12)                     .       .
no
 C6      C7        1.590(12)                     .       .
no
 C7      C8        1.518(14)                     .       .
no
 C8      C9        1.407(12)                     .       .
no
 C9      C10       1.345(14)                     .       .
no
 C10     C11       1.368(14)                     .       .
no
 C11     C12       1.378(13)                     .       .
no
 C15     C16       1.380(12)                     .       .
no
 C15     C20       1.416(11)                     .       .
no
 C16     C17       1.375(14)                     .       .
no
 C17     C18       1.406(15)                     .       .
no
 C18     C19       1.378(15)                     .       .
no
 C19     C20       1.357(13)                     .       .
no
 C21     C22       1.402(12)                     .       .
no
 C21     C26       1.401(12)                     .       .
no
 C22     C23       1.360(15)                     .       .
no
 C23     C24         1.36(2)                     .       .
no
 C24     C25         1.36(2)                     .       .
no
 C25     C26       1.375(14)                     .       .
no
 C27     C32       1.378(12)                     .       .
no
 C27     C28       1.383(11)                     .       .
no
 C28     C29       1.374(12)                     .       .
no
 C29     C30       1.365(14)                     .       .
no
 C30     C31       1.353(13)                     .       .
no
 C31     C32       1.387(13)                     .       .
no
 C33     C38       1.373(12)                     .       .
no
 C33     C34       1.419(12)                     .       .
no
 C34     C35       1.385(14)                     .       .
no
 C35     C36       1.368(15)                     .       .
no
 C36     C37       1.373(16)                     .       .
no
 C37     C38       1.355(14)                     .       .
no
 C39     C44       1.388(13)                     .       .
no
 C39     C40       1.387(11)                     .       .
no
 C40     C41       1.363(13)                     .       .
no
 C41     C42       1.353(15)                     .       .
no
 C42     C43       1.362(15)                     .       .
no
 C43     C44       1.396(14)                     .       .
no
 C2      H2           0.9304                     .       .
no
 C3      H3           0.9297                     .       .
no
 C4      H4           0.9309                     .       .
no
 C5      H5           0.9303                     .       .
no
 C7      H7A          0.9797                     .       .
no
 C9      H9A          0.9289                     .       .
no
 C10     H10A         0.9306                     .       .
no
 C11     H11A         0.9292                     .       .
no
 C12     H12A         0.9302                     .       .
no
 C13     H13A         0.9608                     .       .
no
 C13     H13B         0.9598                     .       .
no
 C13     H13C         0.9601                     .       .
no
 C14     H14C         0.9601                     .       .
no
 C14     H14B         0.9595                     .       .
no
 C14     H14A         0.9591                     .       .
no
 C16     H16          0.9293                     .       .
no
 C17     H17A         0.9309                     .       .
no
 C18     H18A         0.9291                     .       .
no
 C19     H19A         0.9298                     .       .
no
 C20     H20A         0.9306                     .       .
no
 C22     H22A         0.9298                     .       .
no
 C23     H23A         0.9303                     .       .
no
 C24     H24A         0.9294                     .       .
no
 C25     H25A         0.9303                     .       .
no
 C26     H26A         0.9306                     .       .
no
 C28     H28A         0.9287                     .       .
no
 C29     H29A         0.9280                     .       .
no
 C30     H30A         0.9302                     .       .
no
 C31     H31A         0.9317                     .       .
no
 C32     H32A         0.9294                     .       .
no
 C34     H34A         0.9295                     .       .
no
 C35     H35A         0.9294                     .       .
no
 C36     H36A         0.9317                     .       .
no
 C37     H37A         0.9305                     .       .
no
 C38     H38A         0.9292                     .       .
no
 C40     H40A         0.9302                     .       .
no
 C41     H41A         0.9301                     .       .
no
 C42     H42A         0.9303                     .       .
no
 C43     H43A         0.9310                     .       .
no
 C44     H44A         0.9300                     .       .
no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 P1      Ru1     P2        106.46(8)             .       .       .
yes
 P1      Ru1     N1        77.08(19)             .       .       .
yes
 P1      Ru1     C1        84.86(19)             .       .       .
yes
 P1      Ru1     C2        87.04(19)             .       .       .
yes
 P1      Ru1     C3         120.5(2)             .       .       .
yes
 P1      Ru1     C4         147.0(2)             .       .       .
yes
 P1      Ru1     C5         119.0(2)             .       .       .
yes
 P2      Ru1     N1       101.61(19)             .       .       .
yes
 P2      Ru1     C1         164.4(2)             .       .       .
yes
 P2      Ru1     C2       129.32(19)             .       .       .
yes
 P2      Ru1     C3         100.4(2)             .       .       .
yes
 P2      Ru1     C4         102.8(2)             .       .       .
yes
 P2      Ru1     C5         134.1(2)             .       .       .
yes
 N1      Ru1     C1          91.3(3)             .       .       .
yes
 N1      Ru1     C2         129.1(3)             .       .       .
yes
 N1      Ru1     C3         145.9(3)             .       .       .
yes
 N1      Ru1     C4         111.8(3)             .       .       .
yes
 N1      Ru1     C5          83.7(3)             .       .       .
yes
 C1      Ru1     C2          38.7(3)             .       .       .
yes
 C1      Ru1     C3          64.1(3)             .       .       .
yes
 C1      Ru1     C4          63.7(3)             .       .       .
yes
 C1      Ru1     C5          38.0(3)             .       .       .
yes
 C2      Ru1     C3          37.2(3)             .       .       .
yes
 C2      Ru1     C4          62.3(3)             .       .       .
yes
 C2      Ru1     C5          62.5(3)             .       .       .
yes
 C3      Ru1     C4          37.3(3)             .       .       .
yes
 C3      Ru1     C5          62.3(3)             .       .       .
yes
 C4      Ru1     C5          37.1(3)             .       .       .
yes
 Ru1     P1      C7          89.2(3)             .       .       .
yes
 Ru1     P1      C15        125.1(2)             .       .       .
yes
 Ru1     P1      C21        123.7(3)             .       .       .
yes
 C7      P1      C15        109.2(4)             .       .       .
yes
 C7      P1      C21        106.6(4)             .       .       .
yes
 C15     P1      C21        100.5(3)             .       .       .
yes
 Ru1     P2      C27        116.2(2)             .       .       .
yes
 Ru1     P2      C33        122.9(3)             .       .       .
yes
 Ru1     P2      C39        108.6(3)             .       .       .
yes
 C27     P2      C33        100.9(4)             .       .       .
yes
 C27     P2      C39        104.4(3)             .       .       .
yes
 C33     P2      C39        101.5(4)             .       .       .
yes
 F3      P3      F6          82.5(8)             .       .       .
yes
 F4      P3      F5         86.9(11)             .       .       .
yes
 F4      P3      F6         86.7(10)             .       .       .
yes
 F5      P3      F6          85.0(9)             .       .       .
yes
 F1      P3      F2         92.9(10)             .       .       .
yes
 F1      P3      F3          99.1(9)             .       .       .
yes
 F1      P3      F4         91.3(10)             .       .       .
yes
 F1      P3      F5          91.3(9)             .       .       .
yes
 F1      P3      F6        175.9(10)             .       .       .
yes
 F2      P3      F3        103.0(10)             .       .       .
yes
 F2      P3      F4         82.2(12)             .       .       .
yes
 F2      P3      F5        168.4(12)             .       .       .
yes
 F2      P3      F6          90.3(9)             .       .       .
yes
 F3      P3      F4        168.1(11)             .       .       .
yes
 F3      P3      F5          87.0(9)             .       .       .
yes
 Ru1     N1      C8         113.6(6)             .       .       .
yes
 Ru1     N1      C12        127.9(5)             .       .       .
yes
 C8      N1      C12        117.6(7)             .       .       .
yes
 Ru1     C1      C2          70.8(5)             .       .       .
yes
 C2      C1      C5         104.9(7)             .       .       .
no
 Ru1     C1      C5          72.3(5)             .       .       .
yes
 Ru1     C1      C6         114.2(5)             .       .       .
yes
 C2      C1      C6         126.7(6)             .       .       .
no
 C5      C1      C6         127.7(7)             .       .       .
no
 Ru1     C2      C3          74.0(5)             .       .       .
yes
 Ru1     C2      C1          70.5(5)             .       .       .
yes
 C1      C2      C3         110.5(7)             .       .       .
no
 Ru1     C3      C4          71.9(5)             .       .       .
yes
 Ru1     C3      C2          68.7(5)             .       .       .
yes
 C2      C3      C4         107.1(7)             .       .       .
no
 C3      C4      C5         107.0(7)             .       .       .
no
 Ru1     C4      C3          70.7(5)             .       .       .
yes
 Ru1     C4      C5          69.4(5)             .       .       .
yes
 Ru1     C5      C4          73.5(5)             .       .       .
yes
 Ru1     C5      C1          69.6(4)             .       .       .
yes
 C1      C5      C4         110.4(7)             .       .       .
no
 C1      C6      C7         107.3(6)             .       .       .
no
 C1      C6      C13        110.0(6)             .       .       .
no
 C1      C6      C14        109.1(6)             .       .       .
no
 C7      C6      C13        111.8(7)             .       .       .
no
 C7      C6      C14        109.5(6)             .       .       .
no
 C13     C6      C14        109.0(7)             .       .       .
no
 P1      C7      C6         111.0(5)             .       .       .
yes
 P1      C7      C8         101.0(6)             .       .       .
yes
 C6      C7      C8         111.5(7)             .       .       .
no
 N1      C8      C7         116.1(7)             .       .       .
yes
 N1      C8      C9         120.5(8)             .       .       .
yes
 C7      C8      C9         123.3(7)             .       .       .
no
 C8      C9      C10        120.1(8)             .       .       .
no
 C9      C10     C11        119.7(9)             .       .       .
no
 C10     C11     C12        119.4(9)             .       .       .
no
 N1      C12     C11        122.6(8)             .       .       .
yes
 P1      C15     C16        120.8(6)             .       .       .
yes
 C16     C15     C20        117.6(8)             .       .       .
no
 P1      C15     C20        121.7(6)             .       .       .
yes
 C15     C16     C17        120.5(8)             .       .       .
no
 C16     C17     C18        120.9(9)             .       .       .
no
 C17     C18     C19        118.9(9)             .       .       .
no
 C18     C19     C20        119.9(9)             .       .       .
no
 C15     C20     C19        122.2(8)             .       .       .
no
 C22     C21     C26        115.6(7)             .       .       .
no
 P1      C21     C26        117.1(6)             .       .       .
yes
 P1      C21     C22        127.1(6)             .       .       .
yes
 C21     C22     C23       122.2(10)             .       .       .
no
 C22     C23     C24       120.4(12)             .       .       .
no
 C23     C24     C25       120.0(11)             .       .       .
no
 C24     C25     C26       120.3(11)             .       .       .
no
 C21     C26     C25        121.5(9)             .       .       .
no
 P2      C27     C28        123.0(6)             .       .       .
yes
 P2      C27     C32        118.5(6)             .       .       .
yes
 C28     C27     C32        118.2(7)             .       .       .
no
 C27     C28     C29        120.1(9)             .       .       .
no
 C28     C29     C30        121.0(8)             .       .       .
no
 C29     C30     C31        119.8(8)             .       .       .
no
 C30     C31     C32        119.9(9)             .       .       .
no
 C27     C32     C31        120.9(8)             .       .       .
no
 P2      C33     C34        120.2(6)             .       .       .
yes
 P2      C33     C38        123.9(6)             .       .       .
yes
 C34     C33     C38        115.8(8)             .       .       .
no
 C33     C34     C35        120.1(8)             .       .       .
no
 C34     C35     C36       120.5(10)             .       .       .
no
 C35     C36     C37        120.4(9)             .       .       .
no
 C36     C37     C38       118.5(10)             .       .       .
no
 C33     C38     C37        124.6(9)             .       .       .
no
 P2      C39     C44        118.4(6)             .       .       .
yes
 P2      C39     C40        123.3(6)             .       .       .
yes
 C40     C39     C44        118.2(8)             .       .       .
no
 C39     C40     C41        121.2(8)             .       .       .
no
 C40     C41     C42        120.5(9)             .       .       .
no
 C41     C42     C43        120.3(9)             .       .       .
no
 C42     C43     C44       120.2(10)             .       .       .
no
 C39     C44     C43        119.6(9)             .       .       .
no
 Ru1     C2      H2           122.26             .       .       .
no
 C1      C2      H2           124.81             .       .       .
no
 C3      C2      H2           124.68             .       .       .
no
 C4      C3      H3           126.31             .       .       .
no
 Ru1     C3      H3           124.55             .       .       .
no
 C2      C3      H3           126.61             .       .       .
no
 Ru1     C4      H4           124.79             .       .       .
no
 C3      C4      H4           126.53             .       .       .
no
 C5      C4      H4           126.43             .       .       .
no
 Ru1     C5      H5           123.79             .       .       .
no
 C1      C5      H5           124.71             .       .       .
no
 C4      C5      H5           124.85             .       .       .
no
 P1      C7      H7A          110.96             .       .       .
no
 C6      C7      H7A          111.05             .       .       .
no
 C8      C7      H7A          110.96             .       .       .
no
 C8      C9      H9A          120.03             .       .       .
no
 C10     C9      H9A          119.82             .       .       .
no
 C9      C10     H10A         120.18             .       .       .
no
 C11     C10     H10A         120.16             .       .       .
no
 C10     C11     H11A         120.28             .       .       .
no
 C12     C11     H11A         120.29             .       .       .
no
 N1      C12     H12A         118.77             .       .       .
no
 C11     C12     H12A         118.60             .       .       .
no
 H13A    C13     H13C         109.46             .       .       .
no
 H13B    C13     H13C         109.43             .       .       .
no
 C6      C13     H13A         109.55             .       .       .
no
 C6      C13     H13B         109.55             .       .       .
no
 C6      C13     H13C         109.46             .       .       .
no
 H13A    C13     H13B         109.37             .       .       .
no
 H14B    C14     H14C         109.47             .       .       .
no
 C6      C14     H14C         109.41             .       .       .
no
 C6      C14     H14A         109.52             .       .       .
no
 C6      C14     H14B         109.43             .       .       .
no
 H14A    C14     H14B         109.51             .       .       .
no
 H14A    C14     H14C         109.49             .       .       .
no
 C15     C16     H16          119.79             .       .       .
no
 C17     C16     H16          119.69             .       .       .
no
 C18     C17     H17A         119.49             .       .       .
no
 C16     C17     H17A         119.58             .       .       .
no
 C17     C18     H18A         120.56             .       .       .
no
 C19     C18     H18A         120.54             .       .       .
no
 C18     C19     H19A         120.10             .       .       .
no
 C20     C19     H19A         120.00             .       .       .
no
 C15     C20     H20A         118.86             .       .       .
no
 C19     C20     H20A         118.97             .       .       .
no
 C21     C22     H22A         118.94             .       .       .
no
 C23     C22     H22A         118.87             .       .       .
no
 C22     C23     H23A         119.78             .       .       .
no
 C24     C23     H23A         119.80             .       .       .
no
 C23     C24     H24A         119.98             .       .       .
no
 C25     C24     H24A         120.06             .       .       .
no
 C24     C25     H25A         119.90             .       .       .
no
 C26     C25     H25A         119.78             .       .       .
no
 C21     C26     H26A         119.22             .       .       .
no
 C25     C26     H26A         119.31             .       .       .
no
 C29     C28     H28A         119.83             .       .       .
no
 C27     C28     H28A         120.10             .       .       .
no
 C28     C29     H29A         119.51             .       .       .
no
 C30     C29     H29A         119.53             .       .       .
no
 C31     C30     H30A         120.11             .       .       .
no
 C29     C30     H30A         120.07             .       .       .
no
 C30     C31     H31A         120.04             .       .       .
no
 C32     C31     H31A         120.04             .       .       .
no
 C27     C32     H32A         119.50             .       .       .
no
 C31     C32     H32A         119.61             .       .       .
no
 C35     C34     H34A         119.88             .       .       .
no
 C33     C34     H34A         120.03             .       .       .
no
 C36     C35     H35A         119.87             .       .       .
no
 C34     C35     H35A         119.59             .       .       .
no
 C35     C36     H36A         119.87             .       .       .
no
 C37     C36     H36A         119.76             .       .       .
no
 C36     C37     H37A         120.73             .       .       .
no
 C38     C37     H37A         120.73             .       .       .
no
 C33     C38     H38A         117.82             .       .       .
no
 C37     C38     H38A         117.56             .       .       .
no
 C39     C40     H40A         119.39             .       .       .
no
 C41     C40     H40A         119.44             .       .       .
no
 C40     C41     H41A         119.69             .       .       .
no
 C42     C41     H41A         119.82             .       .       .
no
 C41     C42     H42A         119.86             .       .       .
no
 C43     C42     H42A         119.84             .       .       .
no
 C42     C43     H43A         119.91             .       .       .
no
 C44     C43     H43A         119.86             .       .       .
no
 C39     C44     H44A         120.13             .       .       .
no
 C43     C44     H44A         120.26             .       .       .
no

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
 P2      Ru1     P1      C7        -148.3(3)     .       .       .       
.
no
 P2      Ru1     P1      C15         98.6(3)     .       .       .       
.
no
 P2      Ru1     P1      C21        -38.9(3)     .       .       .       
.
no
 N1      Ru1     P1      C7         -49.8(4)     .       .       .       
.
no
 N1      Ru1     P1      C15       -162.9(4)     .       .       .       
.
no
 N1      Ru1     P1      C21         59.6(4)     .       .       .       
.
no
 C1      Ru1     P1      C7          42.7(4)     .       .       .       
.
no
 C1      Ru1     P1      C15        -70.4(4)     .       .       .       
.
no
 C1      Ru1     P1      C21        152.1(4)     .       .       .       
.
no
 C2      Ru1     P1      C7          81.4(4)     .       .       .       
.
no
 C2      Ru1     P1      C15        -31.7(4)     .       .       .       
.
no
 C2      Ru1     P1      C21       -169.1(4)     .       .       .       
.
no
 C3      Ru1     P1      C7          98.5(4)     .       .       .       
.
no
 C3      Ru1     P1      C15        -14.6(4)     .       .       .       
.
no
 C3      Ru1     P1      C21       -152.0(4)     .       .       .       
.
no
 C4      Ru1     P1      C7          60.3(5)     .       .       .       
.
no
 C4      Ru1     P1      C15        -52.7(5)     .       .       .       
.
no
 C4      Ru1     P1      C21        169.8(5)     .       .       .       
.
no
 C5      Ru1     P1      C7          25.3(4)     .       .       .       
.
no
 C5      Ru1     P1      C15        -87.8(4)     .       .       .       
.
no
 C5      Ru1     P1      C21        134.8(4)     .       .       .       
.
no
 P1      Ru1     P2      C27        -50.8(3)     .       .       .       
.
no
 P1      Ru1     P2      C33         74.0(3)     .       .       .       
.
no
 P1      Ru1     P2      C39       -168.1(3)     .       .       .       
.
no
 N1      Ru1     P2      C27       -130.6(3)     .       .       .       
.
no
 N1      Ru1     P2      C33         -5.8(4)     .       .       .       
.
no
 N1      Ru1     P2      C39        112.2(3)     .       .       .       
.
no
 C2      Ru1     P2      C27         49.1(4)     .       .       .       
.
no
 C2      Ru1     P2      C33        173.9(4)     .       .       .       
.
no
 C2      Ru1     P2      C39        -68.1(4)     .       .       .       
.
no
 C3      Ru1     P2      C27         75.6(3)     .       .       .       
.
no
 C3      Ru1     P2      C33       -159.6(4)     .       .       .       
.
no
 C3      Ru1     P2      C39        -41.7(3)     .       .       .       
.
no
 C4      Ru1     P2      C27        113.7(3)     .       .       .       
.
no
 C4      Ru1     P2      C33       -121.6(4)     .       .       .       
.
no
 C4      Ru1     P2      C39         -3.6(3)     .       .       .       
.
no
 C5      Ru1     P2      C27        137.0(4)     .       .       .       
.
no
 C5      Ru1     P2      C33        -98.2(4)     .       .       .       
.
no
 C5      Ru1     P2      C39         19.7(4)     .       .       .       
.
no
 P1      Ru1     N1      C8          41.5(5)     .       .       .       
.
no
 P1      Ru1     N1      C12       -149.9(7)     .       .       .       
.
no
 P2      Ru1     N1      C8         145.9(5)     .       .       .       
.
no
 P2      Ru1     N1      C12        -45.4(7)     .       .       .       
.
no
 C1      Ru1     N1      C8         -43.0(6)     .       .       .       
.
no
 C1      Ru1     N1      C12        125.7(7)     .       .       .       
.
no
 C2      Ru1     N1      C8         -33.8(7)     .       .       .       
.
no
 C2      Ru1     N1      C12        134.9(7)     .       .       .       
.
no
 C3      Ru1     N1      C8         -84.8(7)     .       .       .       
.
no
 C3      Ru1     N1      C12         83.9(8)     .       .       .       
.
no
 C4      Ru1     N1      C8        -105.1(6)     .       .       .       
.
no
 C4      Ru1     N1      C12         63.6(7)     .       .       .       
.
no
 C5      Ru1     N1      C8         -80.3(6)     .       .       .       
.
no
 C5      Ru1     N1      C12         88.4(7)     .       .       .       
.
no
 P1      Ru1     C1      C2          91.7(4)     .       .       .       
.
no
 P1      Ru1     C1      C5        -154.9(5)     .       .       .       
.
no
 P1      Ru1     C1      C6         -30.9(5)     .       .       .       
.
no
 N1      Ru1     C1      C2         168.6(4)     .       .       .       
.
no
 N1      Ru1     C1      C5         -78.0(5)     .       .       .       
.
no
 N1      Ru1     C1      C6          46.0(5)     .       .       .       
.
no
 C2      Ru1     C1      C5         113.4(6)     .       .       .       
.
no
 C2      Ru1     C1      C6        -122.5(7)     .       .       .       
.
no
 C3      Ru1     C1      C2         -36.0(4)     .       .       .       
.
no
 C3      Ru1     C1      C5          77.4(5)     .       .       .       
.
no
 C3      Ru1     C1      C6        -158.5(6)     .       .       .       
.
no
 C4      Ru1     C1      C2         -77.7(4)     .       .       .       
.
no
 C4      Ru1     C1      C5          35.7(5)     .       .       .       
.
no
 C4      Ru1     C1      C6         159.8(6)     .       .       .       
.
no
 C5      Ru1     C1      C2        -113.4(6)     .       .       .       
.
no
 C5      Ru1     C1      C6         124.1(7)     .       .       .       
.
no
 P1      Ru1     C2      C1         -85.5(4)     .       .       .       
.
no
 P1      Ru1     C2      C3         155.3(4)     .       .       .       
.
no
 P2      Ru1     C2      C1         165.6(3)     .       .       .       
.
no
 P2      Ru1     C2      C3          46.4(5)     .       .       .       
.
no
 N1      Ru1     C2      C1         -14.8(5)     .       .       .       
.
no
 N1      Ru1     C2      C3        -134.0(5)     .       .       .       
.
no
 C1      Ru1     C2      C3        -119.2(6)     .       .       .       
.
no
 C3      Ru1     C2      C1         119.2(6)     .       .       .       
.
no
 C4      Ru1     C2      C1          81.7(5)     .       .       .       
.
no
 C4      Ru1     C2      C3         -37.5(5)     .       .       .       
.
no
 C5      Ru1     C2      C1          39.6(4)     .       .       .       
.
no
 C5      Ru1     C2      C3         -79.6(5)     .       .       .       
.
no
 P1      Ru1     C3      C2         -29.0(5)     .       .       .       
.
no
 P1      Ru1     C3      C4        -146.3(4)     .       .       .       
.
no
 P2      Ru1     C3      C2        -145.3(4)     .       .       .       
.
no
 P2      Ru1     C3      C4          97.4(4)     .       .       .       
.
no
 N1      Ru1     C3      C2          85.1(6)     .       .       .       
.
no
 N1      Ru1     C3      C4         -32.2(7)     .       .       .       
.
no
 C1      Ru1     C3      C2          37.3(4)     .       .       .       
.
no
 C1      Ru1     C3      C4         -79.9(5)     .       .       .       
.
no
 C2      Ru1     C3      C4        -117.3(7)     .       .       .       
.
no
 C4      Ru1     C3      C2         117.3(7)     .       .       .       
.
no
 C5      Ru1     C3      C2          80.1(5)     .       .       .       
.
no
 C5      Ru1     C3      C4         -37.2(5)     .       .       .       
.
no
 P1      Ru1     C4      C3          61.3(7)     .       .       .       
.
no
 P1      Ru1     C4      C5         -56.2(6)     .       .       .       
.
no
 P2      Ru1     C4      C3         -90.5(4)     .       .       .       
.
no
 P2      Ru1     C4      C5         151.9(4)     .       .       .       
.
no
 N1      Ru1     C4      C3         161.2(4)     .       .       .       
.
no
 N1      Ru1     C4      C5          43.7(5)     .       .       .       
.
no
 C1      Ru1     C4      C3          81.0(5)     .       .       .       
.
no
 C1      Ru1     C4      C5         -36.5(4)     .       .       .       
.
no
 C2      Ru1     C4      C3          37.4(4)     .       .       .       
.
no
 C2      Ru1     C4      C5         -80.2(5)     .       .       .       
.
no
 C3      Ru1     C4      C5        -117.6(6)     .       .       .       
.
no
 C5      Ru1     C4      C3         117.6(6)     .       .       .       
.
no
 P1      Ru1     C5      C1          28.9(5)     .       .       .       
.
no
 P1      Ru1     C5      C4         148.8(4)     .       .       .       
.
no
 P2      Ru1     C5      C1        -159.7(4)     .       .       .       
.
no
 P2      Ru1     C5      C4         -39.8(5)     .       .       .       
.
no
 N1      Ru1     C5      C1         100.3(5)     .       .       .       
.
no
 N1      Ru1     C5      C4        -139.8(5)     .       .       .       
.
no
 C1      Ru1     C5      C4         119.9(6)     .       .       .       
.
no
 C2      Ru1     C5      C1         -40.3(4)     .       .       .       
.
no
 C2      Ru1     C5      C4          79.6(5)     .       .       .       
.
no
 C3      Ru1     C5      C1         -82.6(5)     .       .       .       
.
no
 C3      Ru1     C5      C4          37.4(4)     .       .       .       
.
no
 C4      Ru1     C5      C1        -119.9(6)     .       .       .       
.
no
 C7      P1      C15     C20         45.5(8)     .       .       .       
.
no
 C7      P1      C15     C16       -135.2(7)     .       .       .       
.
no
 Ru1     P1      C21     C22       -101.6(7)     .       .       .       
.
no
 C21     P1      C15     C16        113.0(7)     .       .       .       
.
no
 C21     P1      C15     C20        -66.4(7)     .       .       .       
.
no
 Ru1     P1      C7      C6         -58.4(5)     .       .       .       
.
no
 Ru1     P1      C7      C8          60.0(5)     .       .       .       
.
no
 C15     P1      C7      C6          68.8(6)     .       .       .       
.
no
 C15     P1      C7      C8        -172.8(5)     .       .       .       
.
no
 C21     P1      C7      C6         176.6(5)     .       .       .       
.
no
 C21     P1      C7      C8         -65.1(6)     .       .       .       
.
no
 Ru1     P1      C15     C16        -32.1(8)     .       .       .       
.
no
 Ru1     P1      C15     C20        148.6(6)     .       .       .       
.
no
 C7      P1      C21     C26        174.0(6)     .       .       .       
.
no
 C15     P1      C21     C22        112.6(7)     .       .       .       
.
no
 C15     P1      C21     C26        -72.2(7)     .       .       .       
.
no
 C7      P1      C21     C22         -1.2(8)     .       .       .       
.
no
 Ru1     P1      C21     C26         73.6(7)     .       .       .       
.
no
 Ru1     P2      C39     C40         98.4(7)     .       .       .       
.
no
 C39     P2      C33     C38         27.5(8)     .       .       .       
.
no
 C27     P2      C33     C34         95.9(7)     .       .       .       
.
no
 C27     P2      C33     C38        -79.8(8)     .       .       .       
.
no
 C39     P2      C33     C34       -156.8(7)     .       .       .       
.
no
 Ru1     P2      C27     C28        132.2(6)     .       .       .       
.
no
 Ru1     P2      C27     C32        -41.8(6)     .       .       .       
.
no
 C33     P2      C27     C28         -3.2(7)     .       .       .       
.
no
 C33     P2      C27     C32       -177.1(6)     .       .       .       
.
no
 C39     P2      C27     C28       -108.2(7)     .       .       .       
.
no
 C39     P2      C27     C32         77.9(6)     .       .       .       
.
no
 Ru1     P2      C33     C34        -35.4(8)     .       .       .       
.
no
 Ru1     P2      C33     C38        148.9(6)     .       .       .       
.
no
 C33     P2      C39     C44         53.6(7)     .       .       .       
.
no
 C27     P2      C39     C40        -26.2(8)     .       .       .       
.
no
 C27     P2      C39     C44        158.1(7)     .       .       .       
.
no
 Ru1     P2      C39     C44        -77.3(7)     .       .       .       
.
no
 C33     P2      C39     C40       -130.8(7)     .       .       .       
.
no
 Ru1     N1      C8      C7          -8.1(9)     .       .       .       
.
no
 Ru1     N1      C8      C9         170.5(6)     .       .       .       
.
no
 C12     N1      C8      C7        -178.0(7)     .       .       .       
.
no
 C12     N1      C8      C9          0.6(12)     .       .       .       
.
no
 Ru1     N1      C12     C11       -167.4(7)     .       .       .       
.
no
 C8      N1      C12     C11         0.9(12)     .       .       .       
.
no
 C5      C1      C2      Ru1        -64.8(5)     .       .       .       
.
no
 Ru1     C1      C2      C3          63.6(6)     .       .       .       
.
no
 C6      C1      C2      C3         170.0(7)     .       .       .       
.
no
 C5      C1      C2      C3          -1.2(9)     .       .       .       
.
no
 C6      C1      C2      Ru1        106.4(7)     .       .       .       
.
no
 C2      C1      C5      C4           1.3(9)     .       .       .       
.
no
 C6      C1      C5      Ru1       -107.3(7)     .       .       .       
.
no
 C6      C1      C5      C4        -169.7(7)     .       .       .       
.
no
 Ru1     C1      C6      C7          -0.5(7)     .       .       .       
.
no
 Ru1     C1      C6      C13        121.3(6)     .       .       .       
.
no
 Ru1     C1      C6      C14       -119.1(6)     .       .       .       
.
no
 C2      C1      C6      C7         -83.9(9)     .       .       .       
.
no
 C2      C1      C6      C13        37.9(10)     .       .       .       
.
no
 C2      C1      C6      C14        157.5(8)     .       .       .       
.
no
 C5      C1      C6      C7          85.3(9)     .       .       .       
.
no
 C5      C1      C6      C13       -152.9(8)     .       .       .       
.
no
 C5      C1      C6      C14       -33.3(10)     .       .       .       
.
no
 Ru1     C1      C5      C4         -62.5(6)     .       .       .       
.
no
 C2      C1      C5      Ru1         63.8(5)     .       .       .       
.
no
 Ru1     C2      C3      C4          62.1(5)     .       .       .       
.
no
 C1      C2      C3      C4           0.7(9)     .       .       .       
.
no
 C1      C2      C3      Ru1        -61.4(6)     .       .       .       
.
no
 C2      C3      C4      Ru1        -60.1(6)     .       .       .       
.
no
 C2      C3      C4      C5          0.2(10)     .       .       .       
.
no
 Ru1     C3      C4      C5          60.2(5)     .       .       .       
.
no
 Ru1     C4      C5      C1          60.1(6)     .       .       .       
.
no
 C3      C4      C5      C1          -0.9(9)     .       .       .       
.
no
 C3      C4      C5      Ru1        -61.1(5)     .       .       .       
.
no
 C1      C6      C7      P1          42.2(7)     .       .       .       
.
no
 C13     C6      C7      P1         -78.5(7)     .       .       .       
.
no
 C13     C6      C7      C8         169.8(7)     .       .       .       
.
no
 C14     C6      C7      P1         160.5(6)     .       .       .       
.
no
 C14     C6      C7      C8          48.8(9)     .       .       .       
.
no
 C1      C6      C7      C8         -69.5(8)     .       .       .       
.
no
 P1      C7      C8      N1         -38.5(8)     .       .       .       
.
no
 P1      C7      C8      C9         142.9(7)     .       .       .       
.
no
 C6      C7      C8      C9         -99.2(9)     .       .       .       
.
no
 C6      C7      C8      N1          79.4(9)     .       .       .       
.
no
 C7      C8      C9      C10        177.5(8)     .       .       .       
.
no
 N1      C8      C9      C10        -1.0(13)     .       .       .       
.
no
 C8      C9      C10     C11         0.0(14)     .       .       .       
.
no
 C9      C10     C11     C12         1.4(15)     .       .       .       
.
no
 C10     C11     C12     N1         -1.9(14)     .       .       .       
.
no
 P1      C15     C16     C17       -179.0(7)     .       .       .       
.
no
 P1      C15     C20     C19       -180.0(7)     .       .       .       
.
no
 C16     C15     C20     C19         0.6(12)     .       .       .       
.
no
 C20     C15     C16     C17         0.4(13)     .       .       .       
.
no
 C15     C16     C17     C18        -0.8(14)     .       .       .       
.
no
 C16     C17     C18     C19         0.3(15)     .       .       .       
.
no
 C17     C18     C19     C20         0.7(14)     .       .       .       
.
no
 C18     C19     C20     C15        -1.1(14)     .       .       .       
.
no
 P1      C21     C26     C25       -174.4(8)     .       .       .       
.
no
 C22     C21     C26     C25         1.3(13)     .       .       .       
.
no
 C26     C21     C22     C23        -0.7(13)     .       .       .       
.
no
 P1      C21     C22     C23        174.6(8)     .       .       .       
.
no
 C21     C22     C23     C24        -0.9(17)     .       .       .       
.
no
 C22     C23     C24     C25         1.9(18)     .       .       .       
.
no
 C23     C24     C25     C26        -1.2(17)     .       .       .       
.
no
 C24     C25     C26     C21        -0.4(16)     .       .       .       
.
no
 C32     C27     C28     C29         1.7(11)     .       .       .       
.
no
 P2      C27     C28     C29       -172.2(6)     .       .       .       
.
no
 C28     C27     C32     C31         1.3(12)     .       .       .       
.
no
 P2      C27     C32     C31        175.5(6)     .       .       .       
.
no
 C27     C28     C29     C30        -2.5(13)     .       .       .       
.
no
 C28     C29     C30     C31         0.1(13)     .       .       .       
.
no
 C29     C30     C31     C32         2.9(14)     .       .       .       
.
no
 C30     C31     C32     C27        -3.6(13)     .       .       .       
.
no
 P2      C33     C34     C35       -175.8(7)     .       .       .       
.
no
 C34     C33     C38     C37         0.4(13)     .       .       .       
.
no
 P2      C33     C38     C37        176.2(8)     .       .       .       
.
no
 C38     C33     C34     C35         0.3(12)     .       .       .       
.
no
 C33     C34     C35     C36        -0.4(15)     .       .       .       
.
no
 C34     C35     C36     C37         0.0(17)     .       .       .       
.
no
 C35     C36     C37     C38         0.6(17)     .       .       .       
.
no
 C36     C37     C38     C33        -0.8(15)     .       .       .       
.
no
 P2      C39     C40     C41       -174.2(7)     .       .       .       
.
no
 C40     C39     C44     C43         0.1(14)     .       .       .       
.
no
 C44     C39     C40     C41         1.4(13)     .       .       .       
.
no
 P2      C39     C44     C43        176.0(8)     .       .       .       
.
no
 C39     C40     C41     C42        -2.0(15)     .       .       .       
.
no
 C40     C41     C42     C43         0.9(16)     .       .       .       
.
no
 C41     C42     C43     C44         0.7(17)     .       .       .       
.
no
 C42     C43     C44     C39        -1.2(16)     .       .       .       
.
no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 Ru1     H16          3.5346                     .       .
no
 Ru1     H32A         3.3959                     .       .
no
 Ru1     H34A         3.5262                     .       .
no
 P1      H13A         3.1015                     .       .
no
 F3      C16       3.303(16)                     .       .
no
 F3      H16          2.7660                     .       .
no
 F3      H2           2.8473                     .       .
no
 F4      H23A         2.6748                     .     4_655
no
 F6      H3           2.6078                     .       .
no
 F6      H14C         2.8232                     .     1_655
no
 F6      H32A         2.7940                     .       .
no
 N1      H34A         2.8527                     .       .
no
 C1      C25       3.526(13)                     .     4_555
no
 C2      C16       3.403(11)                     .       .
no
 C5      C26       3.473(12)                     .     4_555
no
 C8      C22       3.219(12)                     .       .
no
 C9      C14       3.310(13)                     .       .
no
 C12     C34       3.253(12)                     .       .
no
 C13     C20       3.438(12)                     .       .
no
 C13     C15       3.359(11)                     .       .
no
 C14     C9        3.310(13)                     .       .
no
 C15     C13       3.359(11)                     .       .
no
 C16     C2        3.403(11)                     .       .
no
 C16     F3        3.303(16)                     .       .
no
 C20     C13       3.438(12)                     .       .
no
 C22     C8        3.219(12)                     .       .
no
 C25     C1        3.526(13)                     .     4_554
no
 C26     C34       3.444(13)                     .       .
no
 C26     C5        3.473(12)                     .     4_554
no
 C28     C38       3.435(13)                     .       .
no
 C32     C40       3.375(12)                     .       .
no
 C34     C12       3.253(12)                     .       .
no
 C34     C26       3.444(13)                     .       .
no
 C38     C44       3.224(13)                     .       .
no
 C38     C28       3.435(13)                     .       .
no
 C40     C32       3.375(12)                     .       .
no
 C44     C38       3.224(13)                     .       .
no
 C2      H16          3.0489                     .       .
no
 C2      H13A         2.7984                     .       .
no
 C3      H32A         3.0818                     .       .
no
 C5      H14B         2.7793                     .       .
no
 C7      H22A         2.8213                     .       .
no
 C7      H20A         3.0961                     .       .
no
 C8      H22A         2.7430                     .       .
no
 C8      H14B         2.5186                     .       .
no
 C9      H14B         2.7848                     .       .
no
 C9      H22A         2.9089                     .       .
no
 C10     H36A         3.0717                     .     3_666
no
 C12     H34A         2.9037                     .       .
no
 C13     H2           2.8979                     .       .
no
 C14     H5           2.8508                     .       .
no
 C15     H13A         2.5841                     .       .
no
 C15     H2           2.8947                     .       .
no
 C16     H2           2.6791                     .       .
no
 C18     H5           3.0416                     .     4_554
no
 C19     H5           2.7738                     .     4_554
no
 C20     H41A         2.9872                     .     4_454
no
 C20     H13A         2.7388                     .       .
no
 C20     H5           2.8462                     .     4_554
no
 C21     H34A         2.7986                     .       .
no
 C22     H7A          3.0867                     .       .
no
 C23     H14A         2.9725                     .     4_554
no
 C24     H13B         2.9007                     .     4_554
no
 C26     H34A         2.8113                     .       .
no
 C27     H40A         2.7518                     .       .
no
 C27     H26A         3.0400                     .       .
no
 C28     H9A          3.0706                     .     1_655
no
 C28     H26A         3.0059                     .       .
no
 C32     H16          2.8338                     .       .
no
 C32     H40A         2.6641                     .       .
no
 C33     H28A         2.5438                     .       .
no
 C33     H12A         3.0630                     .       .
no
 C33     H44A         2.9049                     .       .
no
 C34     H12A         2.9516                     .       .
no
 C34     H28A         3.0871                     .       .
no
 C38     H28A         2.7872                     .       .
no
 C38     H44A         3.0082                     .       .
no
 C39     H38A         2.6540                     .       .
no
 C39     H4           3.0903                     .       .
no
 C41     H30A         2.9427                     .     4_555
no
 C41     H19A         3.0477                     .     4_655
no
 C41     H20A         3.0756                     .     4_655
no
 C44     H4           3.0196                     .       .
no
 C44     H38A         2.7929                     .       .
no
 H2      F3           2.8473                     .       .
no
 H2      C13          2.8979                     .       .
no
 H2      C15          2.8947                     .       .
no
 H2      C16          2.6791                     .       .
no
 H2      H13A         2.3687                     .       .
no
 H2      H16          2.4242                     .       .
no
 H3      F6           2.6078                     .       .
no
 H3      H32A         2.5779                     .       .
no
 H4      C39          3.0903                     .       .
no
 H4      C44          3.0196                     .       .
no
 H5      C19          2.7738                     .     4_555
no
 H5      C14          2.8508                     .       .
no
 H5      H14B         2.3449                     .       .
no
 H5      C18          3.0416                     .     4_555
no
 H5      C20          2.8462                     .     4_555
no
 H7A     C22          3.0867                     .       .
no
 H7A     H9A          2.5427                     .       .
no
 H7A     H13C         2.5296                     .       .
no
 H7A     H20A         2.5915                     .       .
no
 H7A     H22A         2.4842                     .       .
no
 H9A     C28          3.0706                     .     1_455
no
 H9A     H7A          2.5427                     .       .
no
 H12A    C33          3.0630                     .       .
no
 H12A    C34          2.9516                     .       .
no
 H13A    H2           2.3687                     .       .
no
 H13A    C20          2.7388                     .       .
no
 H13A    C15          2.5841                     .       .
no
 H13A    P1           3.1015                     .       .
no
 H13A    C2           2.7984                     .       .
no
 H13B    C24          2.9007                     .     4_555
no
 H13B    H14A         2.4609                     .       .
no
 H13C    H7A          2.5296                     .       .
no
 H13C    H14C         2.4786                     .       .
no
 H14A    H13B         2.4609                     .       .
no
 H14A    C23          2.9725                     .     4_555
no
 H14B    C5           2.7793                     .       .
no
 H14B    C8           2.5186                     .       .
no
 H14B    C9           2.7848                     .       .
no
 H14B    H5           2.3449                     .       .
no
 H14C    H13C         2.4786                     .       .
no
 H14C    F6           2.8232                     .     1_455
no
 H16     H2           2.4242                     .       .
no
 H16     Ru1          3.5346                     .       .
no
 H16     F3           2.7660                     .       .
no
 H16     C2           3.0489                     .       .
no
 H16     C32          2.8338                     .       .
no
 H16     H32A         2.5357                     .       .
no
 H19A    C41          3.0477                     .     4_454
no
 H20A    C7           3.0961                     .       .
no
 H20A    H7A          2.5915                     .       .
no
 H20A    C41          3.0756                     .     4_454
no
 H20A    H41A         2.3155                     .     4_454
no
 H22A    C7           2.8213                     .       .
no
 H22A    C9           2.9089                     .       .
no
 H22A    H7A          2.4842                     .       .
no
 H22A    C8           2.7430                     .       .
no
 H23A    F4           2.6748                     .     4_454
no
 H26A    C28          3.0059                     .       .
no
 H26A    C27          3.0400                     .       .
no
 H28A    C38          2.7872                     .       .
no
 H28A    C34          3.0871                     .       .
no
 H28A    C33          2.5438                     .       .
no
 H30A    C41          2.9427                     .     4_554
no
 H32A    Ru1          3.3959                     .       .
no
 H32A    F6           2.7940                     .       .
no
 H32A    C3           3.0818                     .       .
no
 H32A    H3           2.5779                     .       .
no
 H32A    H16          2.5357                     .       .
no
 H32A    H40A         2.4955                     .       .
no
 H34A    C12          2.9037                     .       .
no
 H34A    Ru1          3.5262                     .       .
no
 H34A    N1           2.8527                     .       .
no
 H34A    C21          2.7986                     .       .
no
 H34A    C26          2.8113                     .       .
no
 H36A    C10          3.0717                     .     3_666
no
 H38A    C44          2.7929                     .       .
no
 H38A    C39          2.6540                     .       .
no
 H40A    C27          2.7518                     .       .
no
 H40A    C32          2.6641                     .       .
no
 H40A    H32A         2.4955                     .       .
no
 H41A    C20          2.9872                     .     4_655
no
 H41A    H20A         2.3155                     .     4_655
no
 H44A    C33          2.9049                     .       .
no
 H44A    C38          3.0082                     .       .
no

# End of Crystallographic Information File



#======================================================================




data_99038

#======================================================================


# 5. CHEMICAL DATA

_chemical_name_systematic
;
 ?
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C58 H55 N O P3 Ru, F6 P'
_chemical_formula_structural         ?
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_sum
'C58 H55 F6 N O P4 Ru'
_chemical_formula_weight               1120.98
_chemical_compound_source           'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru  Ru   -1.2594    0.8363
 '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'
 O   O    0.0106    0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 N   N    0.0061    0.0033
 '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'
 H   H    0.0000    0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 C   C    0.0033    0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#======================================================================


# 6. CRYSTAL DATA

_symmetry_cell_setting                  Triclinic
_symmetry_space_group_name_Hall      '-P 1'
_symmetry_space_group_name_H-M       'P -1'

loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x,-y,-z

_cell_length_a                         10.9743(11)
_cell_length_b                         12.4718(14)
_cell_length_c                           21.493(3)
_cell_angle_alpha                       92.052(14)
_cell_angle_beta                        94.429(14)
_cell_angle_gamma                       91.384(13)
_cell_volume                             2930.0(6)
_cell_formula_units_Z                    2
_cell_measurement_temperature          297(2)
_cell_measurement_reflns_used        8000
_cell_measurement_theta_min          2.2
_cell_measurement_theta_max          25.6
_cell_special_details
;
Cell parameters were determined by indexing 8000 reflections with
I/sigma limit 6.0.
;

_exptl_crystal_description           'needle'
_exptl_crystal_colour                'translucent light yellow'
_exptl_crystal_size_max             0.12
_exptl_crystal_size_mid             0.05
_exptl_crystal_size_min             0.02
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.271
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                      1152
_exptl_absorpt_coefficient_mu             0.43
_exptl_crystal_density_meas_temp     ?
_exptl_absorpt_correction_type       none
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?

#======================================================================


# 7. EXPERIMENTAL DATA

_exptl_special_details
;
Data were collected applying an imaging plate system (STOE) with the
following  measurement parameters:

         Detector distance [mm]                                  70
         Phi movement mode                              Oscillation
         Phi incr. [degrees]                                    1.1
         Number of exposures                                    327
         Irradiation / exposure [min]                         15.00

For a detailed description of the method see: Sheldrick, G.M., Paulus, 
E.
Vertesy, L. & Hahn, F. (1995) Acta Cryst. B51, 89-98.
;
_diffrn_ambient_temperature          297(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type               'Mo K\a'
_diffrn_radiation_source             'fine-focus sealed tube'
_diffrn_radiation_monochromator      'graphite'

_diffrn_measurement_device_type      'STOE-IPDS diffractometer'
_diffrn_measurement_method           'rotation'
_diffrn_detector_area_resol_mean     ?

_diffrn_standards_number             0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time      0
_diffrn_standards_decay_%            0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number                41926
_diffrn_reflns_av_R_equivalents       0.2685
_diffrn_reflns_av_sigmaI/netI         0.2428
_diffrn_reflns_limit_h_min             -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min             -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min             -26
_diffrn_reflns_limit_l_max              26
_diffrn_reflns_theta_min              2.02
_diffrn_reflns_theta_max             25.94
_diffrn_reflns_theta_full            ?
_diffrn_measured_fraction_theta_max  0.93
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_reduction_process
;
 ?
;

# number of unique reflections
_reflns_number_total                   10664
# number of observed reflections ( n sig(I))
_reflns_number_gt                       4657
_reflns_threshold_expression         2sigma(i)

_computing_data_collection           'STOE (1998)'
_computing_cell_refinement           'STOE (1998)'
_computing_data_reduction            'STOE (1998)'
_computing_structure_solution        'SIR-97 (Altomare, 1993)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        'PLATON (Spek, 1990)'
_computing_publication_material      'PLATON (Spek, 1990)'

#======================================================================


# 8. REFINEMENT DATA

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR 
and
 goodness of fit S are based on F^2^, conventional R-factors R are 
based
 on F, with F set to zero for negative F^2^. The threshold expression 
of
 F^2^  2sigma(F^2^) is used only for calculating R-factors(gt) etc. 
and is
 not relevant to the choice of reflections for refinement.  R-factors 
based
 on F^2^ are statistically about twice as large as those based on F, 
and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type               full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method         none
_refine_ls_abs_structure_details     none
_refine_ls_abs_structure_Flack       ?
_refine_ls_number_reflns                 10664
_refine_ls_number_parameters               640
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.1600
_refine_ls_R_factor_gt                  0.0847
_refine_ls_wR_factor_ref                0.2124
_refine_ls_wR_factor_gt                 0.1836
_refine_ls_goodness_of_fit_ref           0.846
_refine_ls_restrained_S_all              0.846
_refine_ls_shift/su_max                  0.072
_refine_ls_shift/su_mean                 0.003
_refine_diff_density_max                 1.528
_refine_diff_density_min                -0.715
_refine_diff_density_rms                 0.122

#======================================================================


# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
 Ru1    Ru Uani    0.40634(6)   0.29640(5)   0.23542(3)     1.000   
0.0397(2)
 P1     P  Uani   0.25557(19)  0.18572(16)  0.17904(10)     1.000   
0.0421(7)
 P2     P  Uani     0.2987(2)  0.45403(16)  0.25299(10)     1.000   
0.0457(7)
 P3     P  Uani     0.4020(2)  0.24714(17)  0.33852(10)     1.000   
0.0477(8)
 O1     O  Uani     0.3600(6)    0.3451(5)    0.3817(2)     1.000  
0.0547(19)
 N1     N  Uani     0.2146(8)    0.1343(6)   -0.0032(3)     1.000    
0.061(3)
 C1     C  Uani     0.5775(8)    0.2194(7)    0.2130(4)     1.000    
0.054(3)
 C2     C  Uani     0.6080(8)    0.3200(8)    0.2436(4)     1.000    
0.057(3)
 C3     C  Uani     0.5604(7)    0.3999(7)    0.2068(4)     1.000    
0.050(3)
 C4     C  Uani     0.4960(8)    0.3499(7)    0.1505(4)     1.000    
0.051(3)
 C5     C  Uani     0.5122(8)    0.2391(7)    0.1569(4)     1.000    
0.050(3)
 C6     C  Uani     0.4638(8)    0.1570(7)    0.1061(4)     1.000    
0.048(3)
 C7     C  Uani     0.5114(9)    0.1859(9)    0.0439(5)     1.000    
0.072(4)
 C8     C  Uani     0.5059(9)    0.0425(7)    0.1208(5)     1.000    
0.062(3)
 C9     C  Uani     0.3180(7)    0.1652(6)    0.1004(3)     1.000    
0.041(3)
 C10    C  Uani     0.2516(8)    0.0891(7)    0.0527(4)     1.000    
0.050(3)
 C11    C  Uani     0.2338(9)   -0.0205(7)    0.0595(4)     1.000    
0.054(3)
 C12    C  Uani     0.1765(9)   -0.0817(8)    0.0121(5)     1.000    
0.067(4)
 C13    C  Uani    0.1391(12)   -0.0385(9)   -0.0423(6)     1.000    
0.083(5)
 C14    C  Uani    0.1616(11)    0.0715(8)   -0.0463(5)     1.000    
0.074(4)
 C15    C  Uani     0.2253(8)    0.0509(6)    0.2053(4)     1.000    
0.047(3)
 C16    C  Uani     0.1141(9)   -0.0052(8)    0.1928(5)     1.000    
0.063(4)
 C17    C  Uani    0.1002(11)   -0.1095(8)    0.2100(6)     1.000    
0.080(4)
 C18    C  Uani    0.1906(12)   -0.1587(9)    0.2436(7)     1.000    
0.094(5)
 C19    C  Uani    0.3004(10)   -0.1062(8)    0.2582(5)     1.000    
0.072(4)
 C20    C  Uani     0.3168(8)   -0.0012(7)    0.2404(4)     1.000    
0.053(3)
 C21    C  Uani     0.0998(8)    0.2331(7)    0.1557(4)     1.000    
0.054(3)
 C22    C  Uani     0.0103(8)    0.2259(8)    0.1979(5)     1.000    
0.064(4)
 C23    C  Uani    -0.1046(9)   0.2611(12)    0.1846(6)     1.000    
0.086(5)
 C24    C  Uani   -0.1334(10)   0.3083(10)    0.1285(7)     1.000    
0.085(5)
 C25    C  Uani   -0.0515(10)    0.3160(7)    0.0862(6)     1.000    
0.070(4)
 C26    C  Uani     0.0667(9)    0.2778(7)    0.0989(5)     1.000    
0.059(3)
 C27    C  Uani     0.3660(8)    0.5467(7)    0.3143(4)     1.000    
0.051(3)
 C28    C  Uani    0.4888(11)    0.5495(9)    0.3340(5)     1.000    
0.078(4)
 C29    C  Uani    0.5398(14)   0.6286(11)    0.3731(6)     1.000    
0.097(5)
 C30    C  Uani    0.4657(19)   0.7077(11)    0.3993(7)     1.000    
0.112(7)
 C31    C  Uani    0.3417(16)    0.7043(9)    0.3831(6)     1.000    
0.096(6)
 C32    C  Uani    0.2966(12)    0.6247(7)    0.3417(5)     1.000    
0.074(4)
 C33    C  Uani     0.3038(9)    0.5393(7)    0.1850(4)     1.000    
0.053(3)
 C34    C  Uani    0.3764(10)    0.6321(7)    0.1850(5)     1.000    
0.066(4)
 C35    C  Uani    0.3810(12)    0.6874(9)    0.1317(6)     1.000    
0.085(5)
 C36    C  Uani    0.3170(13)   0.6582(10)    0.0790(6)     1.000    
0.091(5)
 C37    C  Uani    0.2399(13)   0.5674(10)    0.0769(6)     1.000    
0.089(5)
 C38    C  Uani    0.2360(11)    0.5123(8)    0.1320(5)     1.000    
0.074(4)
 C39    C  Uani     0.1367(8)    0.4549(7)    0.2679(5)     1.000    
0.057(3)
 C40    C  Uani    0.0555(10)    0.5246(9)    0.2369(5)     1.000    
0.073(4)
 C41    C  Uani   -0.0652(10)   0.5284(10)    0.2574(7)     1.000    
0.090(5)
 C42    C  Uani   -0.1026(11)   0.4752(10)    0.3062(7)     1.000    
0.087(5)
 C43    C  Uani   -0.0201(11)    0.4070(9)    0.3359(6)     1.000    
0.081(5)
 C44    C  Uani     0.0977(9)    0.3979(7)    0.3182(5)     1.000    
0.065(4)
 C45    C  Uani     0.5553(9)    0.2230(8)    0.3736(4)     1.000    
0.056(3)
 C46    C  Uani     0.6207(9)    0.3022(8)    0.4126(4)     1.000    
0.064(3)
 C47    C  Uani    0.7372(12)   0.2839(11)    0.4355(6)     1.000    
0.085(5)
 C48    C  Uani    0.7939(11)   0.1945(13)    0.4227(5)     1.000    
0.085(5)
 C49    C  Uani    0.7313(13)   0.1198(12)    0.3853(6)     1.000    
0.096(6)
 C50    C  Uani    0.6130(10)    0.1275(8)    0.3596(5)     1.000    
0.066(4)
 C51    C  Uani     0.3120(9)    0.1358(7)    0.3678(4)     1.000    
0.052(3)
 C52    C  Uani    0.3605(12)    0.0685(8)    0.4160(5)     1.000    
0.077(4)
 C53    C  Uani    0.2880(13)   -0.0054(9)    0.4406(6)     1.000    
0.089(5)
 C54    C  Uani    0.1709(14)  -0.0174(10)    0.4203(6)     1.000    
0.098(6)
 C55    C  Uani    0.1167(11)   0.0482(10)    0.3752(6)     1.000    
0.090(5)
 C56    C  Uani    0.1931(10)    0.1222(7)    0.3468(5)     1.000    
0.066(4)
 C57    C  Uani    0.3323(11)    0.3393(8)    0.4460(4)     1.000    
0.073(4)
 C58    C  Uani    0.3137(16)    0.4453(9)    0.4710(5)     1.000    
0.107(6)
 P4     P  Uani     0.2816(3)    0.1506(3)   -0.2483(2)     1.000  
0.0925(14)
 F1     F  Uani    0.3125(19)   0.2721(12)   -0.2577(9)     1.000   
0.264(10)
 F2     F  Uani      0.367(2)   0.1709(12)  -0.1939(13)     1.000   
0.383(17)
 F3     F  Uani    0.2037(15)   0.1800(15)   -0.2011(8)     1.000   
0.304(10)
 F4     F  Uani      0.301(2)    0.0396(9)   -0.2402(7)     1.000   
0.312(14)
 F5     F  Uani    0.1751(14)     0.124(2)   -0.2915(6)     1.000   
0.288(11)
 F6     F  Uani      0.341(2)   0.1412(13)  -0.3072(11)     1.000   
0.327(13)
 H1     H  Uiso       0.59760      0.15240      0.22780     1.000      
0.0640
 H2     H  Uiso       0.65250      0.33050      0.28200     1.000      
0.0690
 H3     H  Uiso       0.56800      0.47320      0.21630     1.000      
0.0600
 H4     H  Uiso       0.45400      0.38380      0.11780     1.000      
0.0610
 H7A    H  Uiso       0.47490      0.13780      0.01140     1.000      
0.0860
 H7B    H  Uiso       0.49050      0.25820      0.03480     1.000      
0.0860
 H7C    H  Uiso       0.59860      0.17970      0.04630     1.000      
0.0860
 H8A    H  Uiso       0.47690      0.02210      0.15980     1.000      
0.0740
 H8B    H  Uiso       0.47340     -0.00700      0.08810     1.000      
0.0740
 H8C    H  Uiso       0.59360      0.04140      0.12360     1.000      
0.0740
 H9     H  Uiso       0.30580      0.23510      0.08170     1.000      
0.0490
 H11    H  Uiso       0.26110     -0.05160      0.09660     1.000      
0.0640
 H12    H  Uiso       0.16280     -0.15460      0.01730     1.000      
0.0810
 H13    H  Uiso       0.10040     -0.07960     -0.07530     1.000      
0.0990
 H14    H  Uiso       0.13580      0.10230     -0.08360     1.000      
0.0890
 H16    H  Uiso       0.04840      0.02860      0.17260     1.000      
0.0750
 H17    H  Uiso       0.02730     -0.14710      0.19830     1.000      
0.0970
 H18    H  Uiso       0.17800     -0.22810      0.25670     1.000      
0.1130
 H19    H  Uiso       0.36380     -0.14060      0.27990     1.000      
0.0870
 H20    H  Uiso       0.39040      0.03520      0.25220     1.000      
0.0630
 H22    H  Uiso       0.02980      0.19620      0.23640     1.000      
0.0770
 H23    H  Uiso      -0.16340      0.25340      0.21320     1.000      
0.1040
 H24    H  Uiso      -0.21110      0.33500      0.12010     1.000      
0.1020
 H25    H  Uiso      -0.07270      0.34680      0.04820     1.000      
0.0840
 H26    H  Uiso       0.12330      0.28250      0.06890     1.000      
0.0710
 H28    H  Uiso       0.53800      0.49530      0.32010     1.000      
0.0930
 H29    H  Uiso       0.62390      0.63130      0.38280     1.000      
0.1160
 H30    H  Uiso       0.50040      0.76090      0.42700     1.000      
0.1340
 H31    H  Uiso       0.29060      0.75450      0.39960     1.000      
0.1150
 H32    H  Uiso       0.21280      0.62240      0.33110     1.000      
0.0880
 H34    H  Uiso       0.42180      0.65640      0.22140     1.000      
0.0790
 H35    H  Uiso       0.43150      0.74850      0.13250     1.000      
0.1020
 H36    H  Uiso       0.32340      0.69780      0.04350     1.000      
0.1090
 H37    H  Uiso       0.19340      0.54490      0.04060     1.000      
0.1070
 H38    H  Uiso       0.18300      0.45300      0.13190     1.000      
0.0890
 H40    H  Uiso       0.07920      0.56620      0.20460     1.000      
0.0870
 H41    H  Uiso      -0.12160      0.57040      0.23560     1.000      
0.1070
 H42    H  Uiso      -0.18050      0.48380      0.31960     1.000      
0.1040
 H43    H  Uiso      -0.04490      0.36650      0.36840     1.000      
0.0970
 H44    H  Uiso       0.15170      0.35360      0.33990     1.000      
0.0770
 H46    H  Uiso       0.58430      0.36650      0.42260     1.000      
0.0770
 H47    H  Uiso       0.77870      0.33650      0.46120     1.000      
0.1020
 H48    H  Uiso       0.87350      0.18350      0.43890     1.000      
0.1020
 H49    H  Uiso       0.77170      0.05730      0.37600     1.000      
0.1140
 H50    H  Uiso       0.57410      0.07270      0.33450     1.000      
0.0790
 H52    H  Uiso       0.44250      0.07580      0.43050     1.000      
0.0930
 H53    H  Uiso       0.32030     -0.04820      0.47210     1.000      
0.1070
 H54    H  Uiso       0.12370     -0.07090      0.43660     1.000      
0.1180
 H55    H  Uiso       0.03300      0.04340      0.36410     1.000      
0.1080
 H56    H  Uiso       0.16130      0.16150      0.31370     1.000      
0.0790
 H57A   H  Uiso       0.39930      0.30700      0.47000     1.000      
0.0870
 H57B   H  Uiso       0.25930      0.29500      0.44870     1.000      
0.0870
 H58A   H  Uiso       0.29920      0.44180      0.51440     1.000      
0.1600
 H58B   H  Uiso       0.24440      0.47540      0.44860     1.000      
0.1600
 H58C   H  Uiso       0.38510      0.48960      0.46680     1.000      
0.1600

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
  Ru1      0.0348(4)  0.0338(3)  0.0506(4)   0.0020(3)   0.0059(3)  -0.0033(3)
  P1      0.0343(12) 0.0367(11) 0.0556(13)   0.0010(9)   0.0057(9)  
0.0004(10)
  P2      0.0466(13) 0.0319(11) 0.0587(13)   0.0037(9)  0.0052(10) -0.0037(10)
  P3      0.0479(14) 0.0416(12) 0.0544(13)  0.0046(10)  0.0076(10)  
0.0041(11)
  O1        0.066(4)   0.052(3)   0.047(3)    0.003(3)    0.010(3)    
0.000(3)
  N1        0.070(5)   0.055(5)   0.057(5)   -0.001(4)   -0.004(4)    
0.000(4)
  C1        0.037(5)   0.052(5)   0.075(6)    0.011(4)    0.016(4)    
0.001(4)
  C2        0.045(5)   0.072(6)   0.054(5)   -0.001(5)    0.006(4)   -0.025(5)
  C3        0.041(5)   0.056(5)   0.051(5)   -0.005(4)    0.001(4)   -0.016(4)
  C4        0.034(5)   0.058(5)   0.061(5)    0.009(4)    0.005(4)    
0.003(4)
  C5        0.042(5)   0.057(5)   0.052(5)    0.003(4)    0.010(4)    
0.001(5)
  C6        0.043(5)   0.051(5)   0.051(5)    0.002(4)    0.008(4)    
0.006(4)
  C7        0.051(6)   0.085(8)   0.081(7)   -0.002(6)    0.016(5)    
0.011(6)
  C8        0.050(6)   0.052(5)   0.083(7)   -0.010(5)    0.001(5)    
0.013(5)
  C9        0.043(5)   0.035(4)   0.043(4)   -0.002(3)   -0.003(3)    
0.000(4)
  C10       0.044(5)   0.043(5)   0.062(5)   -0.002(4)    0.007(4)    
0.007(4)
  C11       0.062(6)   0.045(5)   0.054(5)    0.001(4)    0.005(4)    
0.003(5)
  C12       0.068(7)   0.047(5)   0.084(7)   -0.007(5)   -0.010(5)    
0.002(5)
  C13       0.094(9)   0.059(7)   0.091(8)   -0.027(6)   -0.009(7)    
0.006(6)
  C14       0.095(9)   0.061(6)   0.064(6)    0.000(5)   -0.017(6)    
0.012(6)
  C15       0.046(5)   0.034(4)   0.060(5)   -0.003(4)    0.007(4)   -0.001(4)
  C16       0.052(6)   0.055(6)   0.079(7)    0.001(5)   -0.004(5)   -0.008(5)
  C17       0.064(7)   0.042(5)  0.134(10)    0.006(6)    0.006(7)   -0.014(6)
  C18       0.074(8)   0.045(6)  0.164(12)    0.021(7)    0.012(8)   -0.015(6)
  C19       0.074(8)   0.047(6)   0.098(8)    0.018(5)    0.010(6)    
0.013(6)
  C20       0.045(5)   0.047(5)   0.067(6)   -0.002(4)    0.009(4)   -0.006(5)
  C21       0.035(5)   0.047(5)   0.080(6)   -0.004(4)   -0.002(4)    
0.001(4)
  C22       0.029(5)   0.074(7)   0.089(7)   -0.005(5)    0.003(4)    
0.000(5)
  C23       0.035(6)  0.129(11)   0.094(9)   -0.028(8)    0.012(5)   -0.001(7)
  C24       0.041(6)   0.073(8)  0.137(12)   -0.022(8)   -0.005(7)    
0.012(6)
  C25       0.061(7)   0.036(5)   0.109(8)   -0.006(5)   -0.019(6)    
0.004(5)
  C26       0.057(6)   0.042(5)   0.075(6)   -0.003(4)   -0.009(5)   -0.001(5)
  C27       0.053(6)   0.042(5)   0.057(5)    0.008(4)    0.000(4)   -0.013(4)
  C28       0.084(8)   0.070(7)   0.078(7)   -0.007(6)    0.010(6)   -0.026(6)
  C29      0.107(10)   0.081(9)   0.096(9)    0.009(7)   -0.019(7)   -0.038(8)
  C30      0.172(17)   0.062(8)  0.094(10)    0.005(7)  -0.033(10)  -0.021(10)
  C31      0.151(14)   0.045(6)   0.089(9)   -0.007(6)   -0.008(8)    
0.001(8)
  C32       0.105(9)   0.042(5)   0.071(7)   -0.002(5)   -0.011(6)    
0.003(6)
  C33       0.060(6)   0.042(5)   0.056(5)   -0.002(4)    0.002(4)    
0.001(4)
  C34       0.074(7)   0.043(5)   0.081(7)    0.009(5)    0.010(5)   -0.003(5)
  C35       0.089(9)   0.067(7)   0.102(9)    0.034(7)    0.012(7)   -0.008(7)
  C36      0.102(10)   0.081(8)   0.094(9)    0.026(7)    0.023(8)    
0.012(8)
  C37      0.108(10)   0.081(8)   0.076(8)    0.008(6)   -0.009(7)    
0.010(8)
  C38       0.088(8)   0.056(6)   0.076(7)    0.006(5)   -0.002(6)   -0.006(6)
  C39       0.049(6)   0.040(5)   0.080(6)   -0.004(4)   -0.002(5)   -0.002(5)
  C40       0.061(7)   0.076(7)   0.080(7)    0.004(6)   -0.001(5)    
0.009(6)
  C41       0.050(7)   0.081(8)  0.140(11)    0.009(8)    0.010(7)    
0.020(7)
  C42       0.046(7)   0.075(8)  0.137(11)   -0.018(8)    0.007(7)   -0.005(7)
  C43       0.069(8)   0.065(7)   0.110(9)   -0.009(6)    0.025(7)   -0.021(7)
  C44       0.061(7)   0.042(5)   0.093(7)    0.005(5)    0.018(5)    
0.001(5)
  C45       0.055(6)   0.066(6)   0.048(5)    0.017(4)   -0.001(4)    
0.004(5)
  C46       0.056(6)   0.070(6)   0.063(6)    0.003(5)   -0.003(5)   -0.023(5)
  C47       0.066(8)   0.081(9)   0.106(9)    0.012(7)   -0.007(7)   -0.013(7)
  C48       0.065(8)  0.120(11)   0.068(7)    0.009(7)   -0.007(6)    
0.008(8)
  C49      0.093(10)  0.107(10)   0.091(9)    0.028(8)    0.020(7)    
0.014(9)
  C50       0.055(7)   0.053(6)   0.090(7)    0.003(5)    0.001(5)    
0.012(5)
  C51       0.064(6)   0.037(4)   0.057(5)    0.002(4)    0.013(4)   -0.006(4)
  C52       0.092(9)   0.058(6)   0.084(7)    0.023(5)    0.013(6)    
0.010(6)
  C53      0.096(10)   0.066(7)   0.109(9)    0.030(6)    0.026(7)   -0.015(7)
  C54      0.108(11)   0.072(8)  0.119(10)    0.013(7)    0.035(9)   -0.022(8)
  C55       0.070(8)   0.079(8)  0.127(10)    0.017(7)    0.049(7)   -0.002(7)
  C56       0.074(7)   0.036(5)   0.089(7)    0.004(5)    0.015(5)   -0.005(5)
  C57       0.103(9)   0.062(6)   0.058(6)    0.010(5)    0.029(6)    
0.011(6)
  C58      0.196(16)   0.052(6)   0.078(8)    0.003(6)    0.037(9)    
0.030(8)
  P4        0.069(2)   0.084(2)   0.125(3)   -0.001(2)    0.009(2)  
0.0131(19)
  F1         0.31(2)  0.151(12)    0.35(2)   0.065(13)   0.112(17)   
0.024(13)
  F2         0.40(3)  0.133(12)    0.56(4)   0.006(17)    -0.31(3)   
0.001(15)
  F3       0.226(14)    0.37(2)  0.313(18)  -0.225(17)   0.173(14)  -0.194(15)
  F4         0.59(4)   0.100(8)  0.216(13)    0.001(8)  -0.170(18)   
0.070(14)
  F5       0.172(12)    0.53(3)  0.155(11)   0.002(14)   -0.036(9)   
0.017(16)
  F6         0.38(2)  0.180(13)    0.45(3)  -0.102(16)     0.30(2)  -0.108(15)


_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All esds are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Ru1     P1         2.360(2)                     .       .
yes
 Ru1     P2         2.352(2)                     .       .
yes
 Ru1     P3         2.324(2)                     .       .
yes
 Ru1     C1         2.208(9)                     .       .
yes
 Ru1     C2         2.218(9)                     .       .
yes
 Ru1     C3         2.239(8)                     .       .
yes
 Ru1     C4         2.253(9)                     .       .
yes
 Ru1     C5         2.228(9)                     .       .
yes
 P1      C9         1.884(7)                     .       .
yes
 P1      C15        1.824(8)                     .       .
yes
 P1      C21        1.860(9)                     .       .
yes
 P2      C27        1.821(9)                     .       .
yes
 P2      C33        1.841(9)                     .       .
yes
 P2      C39        1.831(9)                     .       .
yes
 P3      O1         1.606(6)                     .       .
yes
 P3      C45       1.826(10)                     .       .
yes
 P3      C51        1.842(9)                     .       .
yes
 P4      F2          1.45(3)                     .       .
yes
 P4      F3        1.420(17)                     .       .
yes
 P4      F4        1.421(12)                     .       .
yes
 P4      F5        1.459(15)                     .       .
yes
 P4      F6          1.47(2)                     .       .
yes
 P4      F1        1.568(16)                     .       .
yes
 O1      C57       1.442(10)                     .       .
yes
 N1      C10       1.382(11)                     .       .
yes
 N1      C14       1.286(13)                     .       .
yes
 C1      C5        1.387(12)                     .       .
no
 C1      C2        1.416(13)                     .       .
no
 C2      C3        1.382(13)                     .       .
no
 C3      C4        1.465(12)                     .       .
no
 C4      C5        1.408(12)                     .       .
no
 C5      C6        1.525(12)                     .       .
no
 C6      C9        1.601(12)                     .       .
no
 C6      C7        1.524(14)                     .       .
no
 C6      C8        1.547(12)                     .       .
no
 C9      C10       1.505(11)                     .       .
no
 C10     C11       1.391(12)                     .       .
no
 C11     C12       1.356(14)                     .       .
no
 C12     C13       1.344(16)                     .       .
no
 C13     C14       1.395(15)                     .       .
no
 C15     C16       1.395(13)                     .       .
no
 C15     C20       1.396(12)                     .       .
no
 C16     C17       1.373(14)                     .       .
no
 C17     C18       1.354(18)                     .       .
no
 C18     C19       1.367(17)                     .       .
no
 C19     C20       1.389(13)                     .       .
no
 C21     C22       1.391(13)                     .       .
no
 C21     C26       1.387(13)                     .       .
no
 C22     C23       1.358(14)                     .       .
no
 C23     C24         1.38(2)                     .       .
no
 C24     C25       1.331(18)                     .       .
no
 C25     C26       1.403(15)                     .       .
no
 C27     C28       1.380(15)                     .       .
no
 C27     C32       1.392(14)                     .       .
no
 C28     C29       1.354(18)                     .       .
no
 C29     C30         1.42(2)                     .       .
no
 C30     C31         1.38(3)                     .       .
no
 C31     C32       1.366(16)                     .       .
no
 C33     C38       1.339(14)                     .       .
no
 C33     C34       1.389(13)                     .       .
no
 C34     C35       1.362(16)                     .       .
no
 C35     C36       1.321(18)                     .       .
no
 C36     C37       1.394(19)                     .       .
no
 C37     C38       1.393(17)                     .       .
no
 C39     C44       1.403(14)                     .       .
no
 C39     C40       1.407(14)                     .       .
no
 C40     C41       1.429(16)                     .       .
no
 C41     C42         1.35(2)                     .       .
no
 C42     C43       1.392(18)                     .       .
no
 C43     C44       1.382(16)                     .       .
no
 C45     C46       1.417(13)                     .       .
no
 C45     C50       1.397(14)                     .       .
no
 C46     C47       1.362(16)                     .       .
no
 C47     C48         1.32(2)                     .       .
no
 C48     C49         1.35(2)                     .       .
no
 C49     C50       1.378(18)                     .       .
no
 C51     C56       1.352(15)                     .       .
no
 C51     C52       1.435(14)                     .       .
no
 C52     C53       1.351(17)                     .       .
no
 C53     C54         1.33(2)                     .       .
no
 C54     C55       1.398(18)                     .       .
no
 C55     C56       1.418(16)                     .       .
no
 C57     C58       1.434(15)                     .       .
no
 C1      H1           0.9302                     .       .
no
 C2      H2           0.9294                     .       .
no
 C3      H3           0.9299                     .       .
no
 C4      H4           0.9305                     .       .
no
 C7      H7A          0.9609                     .       .
no
 C7      H7B          0.9590                     .       .
no
 C7      H7C          0.9595                     .       .
no
 C8      H8B          0.9601                     .       .
no
 C8      H8A          0.9598                     .       .
no
 C8      H8C          0.9601                     .       .
no
 C9      H9           0.9808                     .       .
no
 C11     H11          0.9311                     .       .
no
 C12     H12          0.9301                     .       .
no
 C13     H13          0.9290                     .       .
no
 C14     H14          0.9288                     .       .
no
 C16     H16          0.9303                     .       .
no
 C17     H17          0.9303                     .       .
no
 C18     H18          0.9302                     .       .
no
 C19     H19          0.9297                     .       .
no
 C20     H20          0.9302                     .       .
no
 C22     H22          0.9307                     .       .
no
 C23     H23          0.9306                     .       .
no
 C24     H24          0.9300                     .       .
no
 C25     H25          0.9307                     .       .
no
 C26     H26          0.9316                     .       .
no
 C28     H28          0.9305                     .       .
no
 C29     H29          0.9299                     .       .
no
 C30     H30          0.9296                     .       .
no
 C31     H31          0.9295                     .       .
no
 C32     H32          0.9297                     .       .
no
 C34     H34          0.9315                     .       .
no
 C35     H35          0.9302                     .       .
no
 C36     H36          0.9298                     .       .
no
 C37     H37          0.9294                     .       .
no
 C38     H38          0.9296                     .       .
no
 C40     H40          0.9306                     .       .
no
 C41     H41          0.9303                     .       .
no
 C42     H42          0.9303                     .       .
no
 C43     H43          0.9301                     .       .
no
 C44     H44          0.9304                     .       .
no
 C46     H46          0.9302                     .       .
no
 C47     H47          0.9293                     .       .
no
 C48     H48          0.9303                     .       .
no
 C49     H49          0.9292                     .       .
no
 C50     H50          0.9297                     .       .
no
 C52     H52          0.9305                     .       .
no
 C53     H53          0.9311                     .       .
no
 C54     H54          0.9297                     .       .
no
 C55     H55          0.9310                     .       .
no
 C56     H56          0.9290                     .       .
no
 C57     H57A         0.9693                     .       .
no
 C57     H57B         0.9688                     .       .
no
 C58     H58C         0.9597                     .       .
no
 C58     H58A         0.9606                     .       .
no
 C58     H58B         0.9598                     .       .
no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 P1      Ru1     P2        101.81(8)             .       .       .
yes
 P1      Ru1     P3        105.03(8)             .       .       .
yes
 P1      Ru1     C1         102.5(2)             .       .       .
yes
 P1      Ru1     C2         138.9(2)             .       .       .
yes
 P1      Ru1     C3         133.2(2)             .       .       .
yes
 P1      Ru1     C4          95.2(2)             .       .       .
yes
 P1      Ru1     C5          80.2(2)             .       .       .
yes
 P2      Ru1     P3         92.87(8)             .       .       .
yes
 P2      Ru1     C1         149.1(2)             .       .       .
yes
 P2      Ru1     C2         114.1(3)             .       .       .
yes
 P2      Ru1     C3          88.0(2)             .       .       .
yes
 P2      Ru1     C4          97.0(2)             .       .       .
yes
 P2      Ru1     C5         132.6(2)             .       .       .
yes
 P3      Ru1     C1          98.9(2)             .       .       .
yes
 P3      Ru1     C2          92.9(2)             .       .       .
yes
 P3      Ru1     C3         120.2(2)             .       .       .
yes
 P3      Ru1     C4         155.2(2)             .       .       .
yes
 P3      Ru1     C5         132.9(2)             .       .       .
yes
 C1      Ru1     C2          37.3(3)             .       .       .
yes
 C1      Ru1     C3          61.4(3)             .       .       .
yes
 C1      Ru1     C4          62.1(3)             .       .       .
yes
 C1      Ru1     C5          36.4(3)             .       .       .
yes
 C2      Ru1     C3          36.1(3)             .       .       .
yes
 C2      Ru1     C4          62.3(3)             .       .       .
yes
 C2      Ru1     C5          61.1(3)             .       .       .
yes
 C3      Ru1     C4          38.1(3)             .       .       .
yes
 C3      Ru1     C5          61.1(3)             .       .       .
yes
 C4      Ru1     C5          36.6(3)             .       .       .
yes
 Ru1     P1      C9         103.4(2)             .       .       .
yes
 Ru1     P1      C15        119.3(3)             .       .       .
yes
 Ru1     P1      C21        122.6(3)             .       .       .
yes
 C9      P1      C15        105.1(4)             .       .       .
yes
 C9      P1      C21        100.9(4)             .       .       .
yes
 C15     P1      C21        102.8(4)             .       .       .
yes
 Ru1     P2      C27        116.1(3)             .       .       .
yes
 Ru1     P2      C33        109.6(3)             .       .       .
yes
 Ru1     P2      C39        123.6(3)             .       .       .
yes
 C27     P2      C33        100.1(4)             .       .       .
yes
 C27     P2      C39        101.8(4)             .       .       .
yes
 C33     P2      C39        102.4(5)             .       .       .
yes
 Ru1     P3      O1         110.8(2)             .       .       .
yes
 Ru1     P3      C45        111.5(3)             .       .       .
yes
 Ru1     P3      C51        127.0(3)             .       .       .
yes
 O1      P3      C45        102.1(4)             .       .       .
yes
 O1      P3      C51        100.4(4)             .       .       .
yes
 C45     P3      C51        102.0(4)             .       .       .
yes
 F4      P4      F5         90.0(13)             .       .       .
yes
 F4      P4      F6         88.5(10)             .       .       .
yes
 F5      P4      F6         80.1(10)             .       .       .
yes
 F2      P4      F4         87.0(10)             .       .       .
yes
 F1      P4      F2         81.1(10)             .       .       .
yes
 F1      P4      F3         90.1(11)             .       .       .
yes
 F1      P4      F4        158.9(12)             .       .       .
yes
 F1      P4      F5        105.5(12)             .       .       .
yes
 F1      P4      F6         80.3(10)             .       .       .
yes
 F2      P4      F3         77.3(12)             .       .       .
yes
 F3      P4      F4        104.4(11)             .       .       .
yes
 F2      P4      F5        165.9(11)             .       .       .
yes
 F2      P4      F6        113.5(13)             .       .       .
yes
 F3      P4      F5          90.2(9)             .       .       .
yes
 F3      P4      F6        163.9(11)             .       .       .
yes
 P3      O1      C57        125.8(6)             .       .       .
yes
 C10     N1      C14        117.1(8)             .       .       .
yes
 Ru1     C1      C5          72.6(5)             .       .       .
yes
 Ru1     C1      C2          71.7(5)             .       .       .
yes
 C2      C1      C5         107.4(8)             .       .       .
no
 Ru1     C2      C1          71.0(5)             .       .       .
yes
 Ru1     C2      C3          72.8(5)             .       .       .
yes
 C1      C2      C3         108.5(8)             .       .       .
no
 Ru1     C3      C2          71.1(5)             .       .       .
yes
 Ru1     C3      C4          71.5(5)             .       .       .
yes
 C2      C3      C4         108.7(8)             .       .       .
no
 Ru1     C4      C3          70.5(5)             .       .       .
yes
 Ru1     C4      C5          70.7(5)             .       .       .
yes
 C3      C4      C5         104.5(7)             .       .       .
no
 Ru1     C5      C1          71.0(5)             .       .       .
yes
 Ru1     C5      C4          72.7(5)             .       .       .
yes
 Ru1     C5      C6         124.3(6)             .       .       .
yes
 C1      C5      C4         110.8(8)             .       .       .
no
 C1      C5      C6         127.4(8)             .       .       .
no
 C4      C5      C6         121.7(8)             .       .       .
no
 C7      C6      C9         108.5(7)             .       .       .
no
 C8      C6      C9         112.4(7)             .       .       .
no
 C5      C6      C7         109.7(8)             .       .       .
no
 C5      C6      C8         111.7(7)             .       .       .
no
 C5      C6      C9         106.7(7)             .       .       .
no
 C7      C6      C8         107.8(8)             .       .       .
no
 P1      C9      C10        119.1(6)             .       .       .
yes
 C6      C9      C10        115.2(6)             .       .       .
no
 P1      C9      C6         111.9(5)             .       .       .
yes
 C9      C10     C11        125.3(8)             .       .       .
no
 N1      C10     C9         114.8(7)             .       .       .
yes
 N1      C10     C11        119.7(8)             .       .       .
yes
 C10     C11     C12        119.9(8)             .       .       .
no
 C11     C12     C13       120.9(10)             .       .       .
no
 C12     C13     C14       116.2(11)             .       .       .
no
 N1      C14     C13       126.1(10)             .       .       .
yes
 P1      C15     C16        123.9(7)             .       .       .
yes
 P1      C15     C20        119.5(6)             .       .       .
yes
 C16     C15     C20        116.6(8)             .       .       .
no
 C15     C16     C17        120.9(9)             .       .       .
no
 C16     C17     C18       121.3(11)             .       .       .
no
 C17     C18     C19       119.9(11)             .       .       .
no
 C18     C19     C20       119.6(10)             .       .       .
no
 C15     C20     C19        121.5(8)             .       .       .
no
 P1      C21     C22        118.7(7)             .       .       .
yes
 P1      C21     C26        124.2(7)             .       .       .
yes
 C22     C21     C26        117.1(8)             .       .       .
no
 C21     C22     C23       121.9(10)             .       .       .
no
 C22     C23     C24       119.5(10)             .       .       .
no
 C23     C24     C25       120.9(11)             .       .       .
no
 C24     C25     C26       120.0(11)             .       .       .
no
 C21     C26     C25       120.5(10)             .       .       .
no
 P2      C27     C32        121.3(7)             .       .       .
yes
 P2      C27     C28        123.2(7)             .       .       .
yes
 C28     C27     C32        115.5(9)             .       .       .
no
 C27     C28     C29       122.0(11)             .       .       .
no
 C28     C29     C30       120.5(14)             .       .       .
no
 C29     C30     C31       119.0(13)             .       .       .
no
 C30     C31     C32       117.6(13)             .       .       .
no
 C27     C32     C31       125.2(12)             .       .       .
no
 P2      C33     C34        123.3(7)             .       .       .
yes
 P2      C33     C38        119.9(7)             .       .       .
yes
 C34     C33     C38        116.8(9)             .       .       .
no
 C33     C34     C35       119.9(10)             .       .       .
no
 C34     C35     C36       123.0(11)             .       .       .
no
 C35     C36     C37       119.5(12)             .       .       .
no
 C36     C37     C38       116.6(12)             .       .       .
no
 C33     C38     C37       124.2(10)             .       .       .
no
 P2      C39     C40        121.3(8)             .       .       .
yes
 P2      C39     C44        118.8(7)             .       .       .
yes
 C40     C39     C44        119.1(9)             .       .       .
no
 C39     C40     C41       116.8(10)             .       .       .
no
 C40     C41     C42       124.3(11)             .       .       .
no
 C41     C42     C43       117.4(11)             .       .       .
no
 C42     C43     C44       121.6(11)             .       .       .
no
 C39     C44     C43        120.7(9)             .       .       .
no
 P3      C45     C46        121.2(7)             .       .       .
yes
 P3      C45     C50        120.2(7)             .       .       .
yes
 C46     C45     C50        118.6(9)             .       .       .
no
 C45     C46     C47       119.8(10)             .       .       .
no
 C46     C47     C48       122.8(12)             .       .       .
no
 C47     C48     C49       117.1(12)             .       .       .
no
 C48     C49     C50       126.1(13)             .       .       .
no
 C45     C50     C49       115.7(10)             .       .       .
no
 P3      C51     C52        122.3(8)             .       .       .
yes
 C52     C51     C56        118.6(9)             .       .       .
no
 P3      C51     C56        118.9(7)             .       .       .
yes
 C51     C52     C53       120.5(12)             .       .       .
no
 C52     C53     C54       120.6(12)             .       .       .
no
 C53     C54     C55       121.8(12)             .       .       .
no
 C54     C55     C56       118.0(11)             .       .       .
no
 C51     C56     C55       120.2(10)             .       .       .
no
 O1      C57     C58        109.5(8)             .       .       .
yes
 C2      C1      H1           126.27             .       .       .
no
 C5      C1      H1           126.28             .       .       .
no
 Ru1     C1      H1           121.24             .       .       .
no
 Ru1     C2      H2           122.14             .       .       .
no
 C3      C2      H2           125.74             .       .       .
no
 C1      C2      H2           125.72             .       .       .
no
 Ru1     C3      H3           123.31             .       .       .
no
 C2      C3      H3           125.57             .       .       .
no
 C4      C3      H3           125.77             .       .       .
no
 Ru1     C4      H4           122.99             .       .       .
no
 C3      C4      H4           127.73             .       .       .
no
 C5      C4      H4           127.77             .       .       .
no
 C6      C7      H7A          109.40             .       .       .
no
 C6      C7      H7B          109.47             .       .       .
no
 C6      C7      H7C          109.49             .       .       .
no
 H7A     C7      H7B          109.47             .       .       .
no
 H7A     C7      H7C          109.48             .       .       .
no
 H7B     C7      H7C          109.52             .       .       .
no
 C6      C8      H8A          109.53             .       .       .
no
 C6      C8      H8B          109.43             .       .       .
no
 C6      C8      H8C          109.43             .       .       .
no
 H8A     C8      H8B          109.49             .       .       .
no
 H8A     C8      H8C          109.42             .       .       .
no
 H8B     C8      H8C          109.52             .       .       .
no
 P1      C9      H9           102.57             .       .       .
no
 C6      C9      H9           102.54             .       .       .
no
 C10     C9      H9           102.54             .       .       .
no
 C12     C11     H11          120.21             .       .       .
no
 C10     C11     H11          119.93             .       .       .
no
 C11     C12     H12          119.53             .       .       .
no
 C13     C12     H12          119.52             .       .       .
no
 C12     C13     H13          121.86             .       .       .
no
 C14     C13     H13          121.96             .       .       .
no
 C13     C14     H14          116.94             .       .       .
no
 N1      C14     H14          116.91             .       .       .
no
 C17     C16     H16          119.56             .       .       .
no
 C15     C16     H16          119.51             .       .       .
no
 C16     C17     H17          119.37             .       .       .
no
 C18     C17     H17          119.37             .       .       .
no
 C17     C18     H18          120.05             .       .       .
no
 C19     C18     H18          120.09             .       .       .
no
 C18     C19     H19          120.19             .       .       .
no
 C20     C19     H19          120.17             .       .       .
no
 C15     C20     H20          119.32             .       .       .
no
 C19     C20     H20          119.19             .       .       .
no
 C21     C22     H22          119.01             .       .       .
no
 C23     C22     H22          119.07             .       .       .
no
 C22     C23     H23          120.14             .       .       .
no
 C24     C23     H23          120.31             .       .       .
no
 C23     C24     H24          119.54             .       .       .
no
 C25     C24     H24          119.60             .       .       .
no
 C24     C25     H25          119.93             .       .       .
no
 C26     C25     H25          120.03             .       .       .
no
 C25     C26     H26          119.67             .       .       .
no
 C21     C26     H26          119.81             .       .       .
no
 C27     C28     H28          119.02             .       .       .
no
 C29     C28     H28          118.99             .       .       .
no
 C30     C29     H29          119.77             .       .       .
no
 C28     C29     H29          119.77             .       .       .
no
 C29     C30     H30          120.49             .       .       .
no
 C31     C30     H30          120.47             .       .       .
no
 C30     C31     H31          121.22             .       .       .
no
 C32     C31     H31          121.20             .       .       .
no
 C31     C32     H32          117.32             .       .       .
no
 C27     C32     H32          117.44             .       .       .
no
 C33     C34     H34          120.02             .       .       .
no
 C35     C34     H34          120.12             .       .       .
no
 C34     C35     H35          118.45             .       .       .
no
 C36     C35     H35          118.59             .       .       .
no
 C35     C36     H36          120.26             .       .       .
no
 C37     C36     H36          120.19             .       .       .
no
 C36     C37     H37          121.66             .       .       .
no
 C38     C37     H37          121.74             .       .       .
no
 C33     C38     H38          118.01             .       .       .
no
 C37     C38     H38          117.83             .       .       .
no
 C39     C40     H40          121.64             .       .       .
no
 C41     C40     H40          121.57             .       .       .
no
 C40     C41     H41          117.86             .       .       .
no
 C42     C41     H41          117.86             .       .       .
no
 C41     C42     H42          121.29             .       .       .
no
 C43     C42     H42          121.31             .       .       .
no
 C42     C43     H43          119.22             .       .       .
no
 C44     C43     H43          119.20             .       .       .
no
 C39     C44     H44          119.71             .       .       .
no
 C43     C44     H44          119.63             .       .       .
no
 C45     C46     H46          120.23             .       .       .
no
 C47     C46     H46          120.00             .       .       .
no
 C46     C47     H47          118.71             .       .       .
no
 C48     C47     H47          118.52             .       .       .
no
 C49     C48     H48          121.47             .       .       .
no
 C47     C48     H48          121.43             .       .       .
no
 C48     C49     H49          116.93             .       .       .
no
 C50     C49     H49          117.00             .       .       .
no
 C49     C50     H50          122.17             .       .       .
no
 C45     C50     H50          122.12             .       .       .
no
 C51     C52     H52          119.80             .       .       .
no
 C53     C52     H52          119.66             .       .       .
no
 C54     C53     H53          119.66             .       .       .
no
 C52     C53     H53          119.79             .       .       .
no
 C55     C54     H54          119.14             .       .       .
no
 C53     C54     H54          119.01             .       .       .
no
 C54     C55     H55          121.04             .       .       .
no
 C56     C55     H55          120.98             .       .       .
no
 C51     C56     H56          119.95             .       .       .
no
 C55     C56     H56          119.86             .       .       .
no
 O1      C57     H57A         109.73             .       .       .
no
 O1      C57     H57B         109.78             .       .       .
no
 C58     C57     H57A         109.76             .       .       .
no
 C58     C57     H57B         109.81             .       .       .
no
 H57A    C57     H57B         108.30             .       .       .
no
 C57     C58     H58A         109.45             .       .       .
no
 C57     C58     H58B         109.45             .       .       .
no
 C57     C58     H58C         109.50             .       .       .
no
 H58A    C58     H58B         109.53             .       .       .
no
 H58A    C58     H58C         109.40             .       .       .
no
 H58B    C58     H58C         109.50             .       .       .
no

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
 P2      Ru1     P1      C9         115.7(2)     .       .       .       
.
no
 P2      Ru1     P1      C15       -128.1(3)     .       .       .       
.
no
 P2      Ru1     P1      C21          3.2(3)     .       .       .       
.
no
 P3      Ru1     P1      C9        -148.0(2)     .       .       .       
.
no
 P3      Ru1     P1      C15        -31.8(3)     .       .       .       
.
no
 P3      Ru1     P1      C21         99.5(3)     .       .       .       
.
no
 C1      Ru1     P1      C9         -45.0(3)     .       .       .       
.
no
 C1      Ru1     P1      C15         71.1(4)     .       .       .       
.
no
 C1      Ru1     P1      C21       -157.5(4)     .       .       .       
.
no
 C2      Ru1     P1      C9         -35.2(5)     .       .       .       
.
no
 C2      Ru1     P1      C15         81.0(5)     .       .       .       
.
no
 C2      Ru1     P1      C21       -147.7(5)     .       .       .       
.
no
 C3      Ru1     P1      C9          17.3(4)     .       .       .       
.
no
 C3      Ru1     P1      C15        133.5(4)     .       .       .       
.
no
 C3      Ru1     P1      C21        -95.2(4)     .       .       .       
.
no
 C4      Ru1     P1      C9          17.5(3)     .       .       .       
.
no
 C4      Ru1     P1      C15        133.7(4)     .       .       .       
.
no
 C4      Ru1     P1      C21        -95.0(4)     .       .       .       
.
no
 C5      Ru1     P1      C9         -16.0(3)     .       .       .       
.
no
 C5      Ru1     P1      C15        100.2(4)     .       .       .       
.
no
 C5      Ru1     P1      C21       -128.5(4)     .       .       .       
.
no
 P1      Ru1     P2      C27        162.5(3)     .       .       .       
.
no
 P1      Ru1     P2      C33        -85.1(3)     .       .       .       
.
no
 P1      Ru1     P2      C39         35.7(4)     .       .       .       
.
no
 P3      Ru1     P2      C27         56.5(3)     .       .       .       
.
no
 P3      Ru1     P2      C33        168.9(3)     .       .       .       
.
no
 P3      Ru1     P2      C39        -70.3(4)     .       .       .       
.
no
 C1      Ru1     P2      C27        -56.3(6)     .       .       .       
.
no
 C1      Ru1     P2      C33         56.1(6)     .       .       .       
.
no
 C1      Ru1     P2      C39        176.9(6)     .       .       .       
.
no
 C2      Ru1     P2      C27        -38.0(4)     .       .       .       
.
no
 C2      Ru1     P2      C33         74.5(4)     .       .       .       
.
no
 C2      Ru1     P2      C39       -164.8(5)     .       .       .       
.
no
 C3      Ru1     P2      C27        -63.7(4)     .       .       .       
.
no
 C3      Ru1     P2      C33         48.8(4)     .       .       .       
.
no
 C3      Ru1     P2      C39        169.5(5)     .       .       .       
.
no
 C4      Ru1     P2      C27       -100.7(4)     .       .       .       
.
no
 C4      Ru1     P2      C33         11.8(4)     .       .       .       
.
no
 C4      Ru1     P2      C39        132.5(5)     .       .       .       
.
no
 C5      Ru1     P2      C27       -110.1(4)     .       .       .       
.
no
 C5      Ru1     P2      C33          2.4(5)     .       .       .       
.
no
 C5      Ru1     P2      C39        123.1(5)     .       .       .       
.
no
 P1      Ru1     P3      O1        -115.8(3)     .       .       .       
.
no
 P1      Ru1     P3      C45        131.2(3)     .       .       .       
.
no
 P1      Ru1     P3      C51          6.0(4)     .       .       .       
.
no
 P2      Ru1     P3      O1         -12.8(3)     .       .       .       
.
no
 P2      Ru1     P3      C45       -125.8(3)     .       .       .       
.
no
 P2      Ru1     P3      C51        109.0(4)     .       .       .       
.
no
 C1      Ru1     P3      O1         138.6(4)     .       .       .       
.
no
 C1      Ru1     P3      C45         25.6(4)     .       .       .       
.
no
 C1      Ru1     P3      C51        -99.6(5)     .       .       .       
.
no
 C2      Ru1     P3      O1         101.5(4)     .       .       .       
.
no
 C2      Ru1     P3      C45        -11.4(4)     .       .       .       
.
no
 C2      Ru1     P3      C51       -136.6(5)     .       .       .       
.
no
 C3      Ru1     P3      O1          76.5(4)     .       .       .       
.
no
 C3      Ru1     P3      C45        -36.4(4)     .       .       .       
.
no
 C3      Ru1     P3      C51       -161.6(5)     .       .       .       
.
no
 C4      Ru1     P3      O1         100.7(6)     .       .       .       
.
no
 C4      Ru1     P3      C45        -12.3(7)     .       .       .       
.
no
 C4      Ru1     P3      C51       -137.5(7)     .       .       .       
.
no
 C5      Ru1     P3      O1         153.7(4)     .       .       .       
.
no
 C5      Ru1     P3      C45         40.7(5)     .       .       .       
.
no
 C5      Ru1     P3      C51        -84.5(5)     .       .       .       
.
no
 P1      Ru1     C1      C2         169.3(5)     .       .       .       
.
no
 P1      Ru1     C1      C5          53.6(5)     .       .       .       
.
no
 P2      Ru1     C1      C2          28.2(8)     .       .       .       
.
no
 P2      Ru1     C1      C5         -87.5(6)     .       .       .       
.
no
 P3      Ru1     C1      C2         -83.0(5)     .       .       .       
.
no
 P3      Ru1     C1      C5         161.2(5)     .       .       .       
.
no
 C2      Ru1     C1      C5        -115.8(7)     .       .       .       
.
no
 C3      Ru1     C1      C2          36.6(5)     .       .       .       
.
no
 C3      Ru1     C1      C5         -79.2(5)     .       .       .       
.
no
 C4      Ru1     C1      C2          80.0(5)     .       .       .       
.
no
 C4      Ru1     C1      C5         -35.7(5)     .       .       .       
.
no
 C5      Ru1     C1      C2         115.8(7)     .       .       .       
.
no
 P1      Ru1     C2      C1         -16.0(7)     .       .       .       
.
no
 P1      Ru1     C2      C3         101.4(6)     .       .       .       
.
no
 P2      Ru1     C2      C1        -164.6(4)     .       .       .       
.
no
 P2      Ru1     C2      C3         -47.3(5)     .       .       .       
.
no
 P3      Ru1     C2      C1         101.0(5)     .       .       .       
.
no
 P3      Ru1     C2      C3        -141.7(5)     .       .       .       
.
no
 C1      Ru1     C2      C3         117.3(7)     .       .       .       
.
no
 C3      Ru1     C2      C1        -117.3(7)     .       .       .       
.
no
 C4      Ru1     C2      C1         -79.4(5)     .       .       .       
.
no
 C4      Ru1     C2      C3          37.9(5)     .       .       .       
.
no
 C5      Ru1     C2      C1         -37.7(5)     .       .       .       
.
no
 C5      Ru1     C2      C3          79.7(5)     .       .       .       
.
no
 P1      Ru1     C3      C2        -117.8(5)     .       .       .       
.
no
 P1      Ru1     C3      C4           0.4(6)     .       .       .       
.
no
 P2      Ru1     C3      C2         137.9(5)     .       .       .       
.
no
 P2      Ru1     C3      C4        -104.0(5)     .       .       .       
.
no
 P3      Ru1     C3      C2          45.7(6)     .       .       .       
.
no
 P3      Ru1     C3      C4         163.8(4)     .       .       .       
.
no
 C1      Ru1     C3      C2         -37.8(5)     .       .       .       
.
no
 C1      Ru1     C3      C4          80.3(5)     .       .       .       
.
no
 C2      Ru1     C3      C4         118.1(7)     .       .       .       
.
no
 C4      Ru1     C3      C2        -118.1(7)     .       .       .       
.
no
 C5      Ru1     C3      C2         -79.6(6)     .       .       .       
.
no
 C5      Ru1     C3      C4          38.5(5)     .       .       .       
.
no
 P1      Ru1     C4      C3        -179.7(4)     .       .       .       
.
no
 P1      Ru1     C4      C5         -65.8(5)     .       .       .       
.
no
 P2      Ru1     C4      C3          77.7(5)     .       .       .       
.
no
 P2      Ru1     C4      C5        -168.4(5)     .       .       .       
.
no
 P3      Ru1     C4      C3         -35.0(8)     .       .       .       
.
no
 P3      Ru1     C4      C5          78.9(7)     .       .       .       
.
no
 C1      Ru1     C4      C3         -78.4(5)     .       .       .       
.
no
 C1      Ru1     C4      C5          35.6(5)     .       .       .       
.
no
 C2      Ru1     C4      C3         -36.0(5)     .       .       .       
.
no
 C2      Ru1     C4      C5          78.0(6)     .       .       .       
.
no
 C3      Ru1     C4      C5         113.9(7)     .       .       .       
.
no
 C5      Ru1     C4      C3        -113.9(7)     .       .       .       
.
no
 P1      Ru1     C5      C1        -127.1(5)     .       .       .       
.
no
 P1      Ru1     C5      C4         112.8(5)     .       .       .       
.
no
 P1      Ru1     C5      C6          -4.2(6)     .       .       .       
.
no
 P2      Ru1     C5      C1         135.8(4)     .       .       .       
.
no
 P2      Ru1     C5      C4          15.7(6)     .       .       .       
.
no
 P2      Ru1     C5      C6        -101.3(7)     .       .       .       
.
no
 P3      Ru1     C5      C1         -25.7(6)     .       .       .       
.
no
 P3      Ru1     C5      C4        -145.8(4)     .       .       .       
.
no
 P3      Ru1     C5      C6          97.2(7)     .       .       .       
.
no
 C1      Ru1     C5      C4        -120.1(8)     .       .       .       
.
no
 C1      Ru1     C5      C6         122.9(9)     .       .       .       
.
no
 C2      Ru1     C5      C1          38.6(5)     .       .       .       
.
no
 C2      Ru1     C5      C4         -81.5(6)     .       .       .       
.
no
 C2      Ru1     C5      C6         161.5(8)     .       .       .       
.
no
 C3      Ru1     C5      C1          80.0(5)     .       .       .       
.
no
 C3      Ru1     C5      C4         -40.1(5)     .       .       .       
.
no
 C3      Ru1     C5      C6        -157.0(8)     .       .       .       
.
no
 C4      Ru1     C5      C1         120.1(8)     .       .       .       
.
no
 C4      Ru1     C5      C6        -117.0(9)     .       .       .       
.
no
 C9      P1      C15     C20         90.2(7)     .       .       .       
.
no
 C21     P1      C15     C16         15.0(9)     .       .       .       
.
no
 C9      P1      C15     C16        -90.2(8)     .       .       .       
.
no
 Ru1     P1      C9      C6          35.8(5)     .       .       .       
.
no
 Ru1     P1      C9      C10        174.3(6)     .       .       .       
.
no
 C15     P1      C9      C6         -90.0(6)     .       .       .       
.
no
 C15     P1      C9      C10         48.5(7)     .       .       .       
.
no
 C21     P1      C9      C6         163.4(6)     .       .       .       
.
no
 C21     P1      C9      C10        -58.1(7)     .       .       .       
.
no
 Ru1     P1      C15     C16        154.5(7)     .       .       .       
.
no
 Ru1     P1      C15     C20        -25.1(8)     .       .       .       
.
no
 C9      P1      C21     C26        -21.2(8)     .       .       .       
.
no
 C15     P1      C21     C22         51.8(8)     .       .       .       
.
no
 C15     P1      C21     C26       -129.6(8)     .       .       .       
.
no
 C21     P1      C15     C20       -164.6(7)     .       .       .       
.
no
 Ru1     P1      C21     C22        -86.0(8)     .       .       .       
.
no
 Ru1     P1      C21     C26         92.6(8)     .       .       .       
.
no
 C9      P1      C21     C22        160.2(7)     .       .       .       
.
no
 Ru1     P2      C33     C34       -105.5(8)     .       .       .       
.
no
 Ru1     P2      C33     C38         73.9(9)     .       .       .       
.
no
 C27     P2      C33     C34         17.0(9)     .       .       .       
.
no
 Ru1     P2      C27     C28         23.4(9)     .       .       .       
.
no
 Ru1     P2      C27     C32       -160.8(7)     .       .       .       
.
no
 C33     P2      C27     C28        -94.4(9)     .       .       .       
.
no
 C33     P2      C27     C32         81.4(8)     .       .       .       
.
no
 C39     P2      C27     C28        160.5(8)     .       .       .       
.
no
 C39     P2      C27     C32        -23.7(9)     .       .       .       
.
no
 C39     P2      C33     C38        -59.0(9)     .       .       .       
.
no
 Ru1     P2      C39     C40       -133.6(7)     .       .       .       
.
no
 Ru1     P2      C39     C44         56.8(9)     .       .       .       
.
no
 C27     P2      C39     C40         93.6(9)     .       .       .       
.
no
 C27     P2      C39     C44        -75.9(8)     .       .       .       
.
no
 C27     P2      C33     C38       -163.5(9)     .       .       .       
.
no
 C39     P2      C33     C34        121.6(9)     .       .       .       
.
no
 C33     P2      C39     C44       -179.2(8)     .       .       .       
.
no
 C33     P2      C39     C40         -9.6(9)     .       .       .       
.
no
 C51     P3      O1      C57         35.3(8)     .       .       .       
.
no
 C45     P3      O1      C57        -69.5(8)     .       .       .       
.
no
 O1      P3      C45     C46        -19.1(8)     .       .       .       
.
no
 Ru1     P3      C45     C46         99.3(7)     .       .       .       
.
no
 Ru1     P3      C45     C50        -77.2(8)     .       .       .       
.
no
 Ru1     P3      O1      C57        171.6(7)     .       .       .       
.
no
 C51     P3      C45     C50         60.9(9)     .       .       .       
.
no
 Ru1     P3      C51     C52        139.9(7)     .       .       .       
.
no
 Ru1     P3      C51     C56        -45.5(9)     .       .       .       
.
no
 O1      P3      C51     C52        -93.9(8)     .       .       .       
.
no
 O1      P3      C51     C56         80.7(8)     .       .       .       
.
no
 O1      P3      C45     C50        164.4(8)     .       .       .       
.
no
 C51     P3      C45     C46       -122.6(8)     .       .       .       
.
no
 C45     P3      C51     C56       -174.5(8)     .       .       .       
.
no
 C45     P3      C51     C52         10.9(9)     .       .       .       
.
no
 P3      O1      C57     C58        172.6(9)     .       .       .       
.
no
 C14     N1      C10     C9         177.4(9)     .       .       .       
.
no
 C10     N1      C14     C13        -0.8(17)     .       .       .       
.
no
 C14     N1      C10     C11         1.8(14)     .       .       .       
.
no
 C5      C1      C2      C3          0.7(10)     .       .       .       
.
no
 Ru1     C1      C5      C4          62.1(7)     .       .       .       
.
no
 Ru1     C1      C5      C6        -119.2(9)     .       .       .       
.
no
 C2      C1      C5      C6         177.2(8)     .       .       .       
.
no
 C5      C1      C2      Ru1         64.2(6)     .       .       .       
.
no
 C2      C1      C5      C4         -1.6(10)     .       .       .       
.
no
 C2      C1      C5      Ru1        -63.7(6)     .       .       .       
.
no
 Ru1     C1      C2      C3         -63.5(6)     .       .       .       
.
no
 C1      C2      C3      C4          0.4(10)     .       .       .       
.
no
 C1      C2      C3      Ru1         62.4(6)     .       .       .       
.
no
 Ru1     C2      C3      C4         -62.0(6)     .       .       .       
.
no
 Ru1     C3      C4      C5         -63.0(6)     .       .       .       
.
no
 C2      C3      C4      C5          -1.3(9)     .       .       .       
.
no
 C2      C3      C4      Ru1         61.7(6)     .       .       .       
.
no
 Ru1     C4      C5      C1         -61.1(6)     .       .       .       
.
no
 C3      C4      C5      C6        -177.1(8)     .       .       .       
.
no
 C3      C4      C5      Ru1         62.8(5)     .       .       .       
.
no
 Ru1     C4      C5      C6         120.1(8)     .       .       .       
.
no
 C3      C4      C5      C1          1.8(10)     .       .       .       
.
no
 Ru1     C5      C6      C9          26.5(9)     .       .       .       
.
no
 C4      C5      C6      C9        -63.4(10)     .       .       .       
.
no
 C1      C5      C6      C7       -124.6(10)     .       .       .       
.
no
 Ru1     C5      C6      C8         -96.7(8)     .       .       .       
.
no
 C4      C5      C6      C8         173.5(8)     .       .       .       
.
no
 Ru1     C5      C6      C7         143.9(7)     .       .       .       
.
no
 C1      C5      C6      C8         -5.2(13)     .       .       .       
.
no
 C1      C5      C6      C9         118.0(9)     .       .       .       
.
no
 C4      C5      C6      C7         54.0(11)     .       .       .       
.
no
 C5      C6      C9      C10       -179.4(7)     .       .       .       
.
no
 C7      C6      C9      P1        -157.3(6)     .       .       .       
.
no
 C5      C6      C9      P1         -39.2(8)     .       .       .       
.
no
 C8      C6      C9      P1          83.6(8)     .       .       .       
.
no
 C7      C6      C9      C10         62.4(9)     .       .       .       
.
no
 C8      C6      C9      C10        -56.7(9)     .       .       .       
.
no
 C6      C9      C10     N1        -100.7(9)     .       .       .       
.
no
 P1      C9      C10     C11       -62.5(11)     .       .       .       
.
no
 C6      C9      C10     C11        74.7(11)     .       .       .       
.
no
 P1      C9      C10     N1         122.1(7)     .       .       .       
.
no
 C9      C10     C11     C12       -177.4(9)     .       .       .       
.
no
 N1      C10     C11     C12        -2.3(14)     .       .       .       
.
no
 C10     C11     C12     C13         1.7(16)     .       .       .       
.
no
 C11     C12     C13     C14        -0.7(17)     .       .       .       
.
no
 C12     C13     C14     N1          0.2(19)     .       .       .       
.
no
 P1      C15     C16     C17        175.2(9)     .       .       .       
.
no
 P1      C15     C20     C19       -176.1(7)     .       .       .       
.
no
 C20     C15     C16     C17        -5.2(15)     .       .       .       
.
no
 C16     C15     C20     C19         4.3(13)     .       .       .       
.
no
 C15     C16     C17     C18         4.9(18)     .       .       .       
.
no
 C16     C17     C18     C19           -3(2)     .       .       .       
.
no
 C17     C18     C19     C20         2.4(19)     .       .       .       
.
no
 C18     C19     C20     C15        -2.9(16)     .       .       .       
.
no
 P1      C21     C22     C23        178.5(9)     .       .       .       
.
no
 P1      C21     C26     C25       -177.1(7)     .       .       .       
.
no
 C22     C21     C26     C25         1.5(13)     .       .       .       
.
no
 C26     C21     C22     C23        -0.2(15)     .       .       .       
.
no
 C21     C22     C23     C24        -1.9(19)     .       .       .       
.
no
 C22     C23     C24     C25            3(2)     .       .       .       
.
no
 C23     C24     C25     C26        -1.3(18)     .       .       .       
.
no
 C24     C25     C26     C21        -0.8(15)     .       .       .       
.
no
 C28     C27     C32     C31         3.3(15)     .       .       .       
.
no
 C32     C27     C28     C29        -5.6(15)     .       .       .       
.
no
 P2      C27     C32     C31       -172.8(9)     .       .       .       
.
no
 P2      C27     C28     C29        170.4(9)     .       .       .       
.
no
 C27     C28     C29     C30         5.0(19)     .       .       .       
.
no
 C28     C29     C30     C31           -2(2)     .       .       .       
.
no
 C29     C30     C31     C32        -0.7(19)     .       .       .       
.
no
 C30     C31     C32     C27        -0.2(18)     .       .       .       
.
no
 C38     C33     C34     C35        -3.5(15)     .       .       .       
.
no
 P2      C33     C38     C37      -175.4(10)     .       .       .       
.
no
 C34     C33     C38     C37         4.0(17)     .       .       .       
.
no
 P2      C33     C34     C35        176.0(9)     .       .       .       
.
no
 C33     C34     C35     C36         1.3(18)     .       .       .       
.
no
 C34     C35     C36     C37            1(2)     .       .       .       
.
no
 C35     C36     C37     C38            0(2)     .       .       .       
.
no
 C36     C37     C38     C33        -2.2(19)     .       .       .       
.
no
 P2      C39     C40     C41       -172.5(9)     .       .       .       
.
no
 C44     C39     C40     C41        -3.0(15)     .       .       .       
.
no
 P2      C39     C44     C43        172.0(8)     .       .       .       
.
no
 C40     C39     C44     C43         2.2(15)     .       .       .       
.
no
 C39     C40     C41     C42         4.2(19)     .       .       .       
.
no
 C40     C41     C42     C43           -4(2)     .       .       .       
.
no
 C41     C42     C43     C44         3.1(19)     .       .       .       
.
no
 C42     C43     C44     C39        -2.2(17)     .       .       .       
.
no
 C46     C45     C50     C49        -0.6(14)     .       .       .       
.
no
 P3      C45     C50     C49        176.1(9)     .       .       .       
.
no
 P3      C45     C46     C47       -176.7(8)     .       .       .       
.
no
 C50     C45     C46     C47        -0.1(14)     .       .       .       
.
no
 C45     C46     C47     C48         0.4(18)     .       .       .       
.
no
 C46     C47     C48     C49         0.0(19)     .       .       .       
.
no
 C47     C48     C49     C50           -1(2)     .       .       .       
.
no
 C48     C49     C50     C45         1.0(19)     .       .       .       
.
no
 P3      C51     C52     C53        173.4(9)     .       .       .       
.
no
 C52     C51     C56     C55         4.5(15)     .       .       .       
.
no
 C56     C51     C52     C53        -1.3(15)     .       .       .       
.
no
 P3      C51     C56     C55       -170.4(8)     .       .       .       
.
no
 C51     C52     C53     C54         0.4(18)     .       .       .       
.
no
 C52     C53     C54     C55           -3(2)     .       .       .       
.
no
 C53     C54     C55     C56         6.0(19)     .       .       .       
.
no
 C54     C55     C56     C51        -6.7(17)     .       .       .       
.
no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 Ru1     H20          3.2923                     .       .
no
 Ru1     H28          3.2636                     .       .
no
 Ru1     H56          3.6845                     .       .
no
 P1      H56          3.1699                     .       .
no
 P3      H20          3.1688                     .       .
no
 P3      H44          3.0814                     .       .
no
 F1      C29         3.33(2)                     .     2_665
no
 F2      H35          2.6436                     .     2_665
no
 F3      H17          2.5639                     .     2_555
no
 F4      H1           2.6781                     .     2_655
no
 O1      C27       2.948(10)                     .       .
no
 O1      C28       3.128(13)                     .       .
no
 O1      C44       3.183(12)                     .       .
no
 O1      H44          2.3969                     .       .
no
 O1      H46          2.5535                     .       .
no
 N1      C26       3.326(12)                     .       .
no
 N1      C7        3.375(13)                     .       .
no
 N1      H7A          2.8487                     .       .
no
 N1      H26          2.6355                     .       .
no
 C1      C50       3.389(14)                     .       .
no
 C2      C23       3.572(14)                     .     1_655
no
 C2      C50       3.521(14)                     .       .
no
 C3      C34       3.594(13)                     .       .
no
 C3      C28       3.407(14)                     .       .
no
 C4      C38       3.544(14)                     .       .
no
 C7      N1        3.375(13)                     .       .
no
 C8      C11       3.237(14)                     .       .
no
 C8      C20       3.476(13)                     .       .
no
 C10     C26       3.319(13)                     .       .
no
 C11     C8        3.237(14)                     .       .
no
 C11     C16       3.244(14)                     .       .
no
 C11     C15       3.236(12)                     .       .
no
 C15     C56       3.186(14)                     .       .
no
 C15     C11       3.236(12)                     .       .
no
 C16     C22       3.126(14)                     .       .
no
 C16     C11       3.244(14)                     .       .
no
 C20     C8        3.476(13)                     .       .
no
 C20     C51       3.180(12)                     .       .
no
 C20     C56       3.126(14)                     .       .
no
 C21     C39       3.598(13)                     .       .
no
 C22     C16       3.126(14)                     .       .
no
 C22     C44       3.366(14)                     .       .
no
 C22     C39       3.395(14)                     .       .
no
 C23     C2        3.572(14)                     .     1_455
no
 C26     C10       3.319(13)                     .       .
no
 C26     N1        3.326(12)                     .       .
no
 C26     C38       3.449(14)                     .       .
no
 C27     O1        2.948(10)                     .       .
no
 C28     C34       3.539(15)                     .       .
no
 C28     O1        3.128(13)                     .       .
no
 C28     C3        3.407(14)                     .       .
no
 C29     F1          3.33(2)                     .     2_665
no
 C32     C44       3.528(14)                     .       .
no
 C32     C34       3.549(15)                     .       .
no
 C32     C40       3.514(16)                     .       .
no
 C34     C32       3.549(15)                     .       .
no
 C34     C3        3.594(13)                     .       .
no
 C34     C28       3.539(15)                     .       .
no
 C38     C4        3.544(14)                     .       .
no
 C38     C26       3.449(14)                     .       .
no
 C38     C40       3.116(16)                     .       .
no
 C39     C21       3.598(13)                     .       .
no
 C39     C22       3.395(14)                     .       .
no
 C40     C38       3.116(16)                     .       .
no
 C40     C32       3.514(16)                     .       .
no
 C44     C22       3.366(14)                     .       .
no
 C44     C32       3.528(14)                     .       .
no
 C44     O1        3.183(12)                     .       .
no
 C46     C57       3.338(15)                     .       .
no
 C50     C52       3.190(17)                     .       .
no
 C50     C1        3.389(14)                     .       .
no
 C50     C2        3.521(14)                     .       .
no
 C51     C20       3.180(12)                     .       .
no
 C52     C50       3.190(17)                     .       .
no
 C52     C57       3.441(14)                     .       .
no
 C56     C20       3.126(14)                     .       .
no
 C56     C15       3.186(14)                     .       .
no
 C57     C52       3.441(14)                     .       .
no
 C57     C46       3.338(15)                     .       .
no
 C1      H23          2.8644                     .     1_655
no
 C1      H8C          2.9013                     .       .
no
 C1      H8A          2.8379                     .       .
no
 C2      H23          2.7795                     .     1_655
no
 C2      H28          2.8447                     .       .
no
 C3      H28          2.7028                     .       .
no
 C4      H7B          2.6954                     .       .
no
 C4      H9           2.7966                     .       .
no
 C7      H36          3.0844                     .     2_665
no
 C7      H4           2.9934                     .       .
no
 C8      H1           2.7442                     .       .
no
 C8      H11          2.9075                     .       .
no
 C9      H4           3.0732                     .       .
no
 C9      H26          2.6763                     .       .
no
 C10     H7A          2.7322                     .       .
no
 C10     H8B          2.8036                     .       .
no
 C10     H26          2.8463                     .       .
no
 C11     H8B          2.6536                     .       .
no
 C15     H8A          3.0247                     .       .
no
 C15     H22          2.9422                     .       .
no
 C15     H56          2.8095                     .       .
no
 C15     H11          2.6831                     .       .
no
 C16     H11          2.7725                     .       .
no
 C16     H22          2.8497                     .       .
no
 C20     H8A          2.5795                     .       .
no
 C21     H16          2.6426                     .       .
no
 C21     H38          2.9442                     .       .
no
 C22     H16          2.5523                     .       .
no
 C22     H56          3.0259                     .       .
no
 C24     H13          3.0748                     .     2_555
no
 C25     H13          2.9816                     .     2_555
no
 C26     H38          2.5536                     .       .
no
 C26     H13          3.0460                     .     2_555
no
 C26     H9           2.7402                     .       .
no
 C27     H34          2.5647                     .       .
no
 C28     H34          2.8598                     .       .
no
 C28     H3           2.8754                     .       .
no
 C29     H58A         3.0506                     .     2_666
no
 C30     H57A         3.0866                     .     2_666
no
 C31     H19          3.0147                     .     1_565
no
 C32     H18          2.8966                     .     1_565
no
 C32     H34          3.0537                     .       .
no
 C32     H58B         3.0875                     .       .
no
 C33     H3           3.0647                     .       .
no
 C33     H40          2.5604                     .       .
no
 C33     H4           2.9809                     .       .
no
 C34     H3           2.9799                     .       .
no
 C38     H40          2.4986                     .       .
no
 C38     H4           2.9408                     .       .
no
 C39     H38          3.0047                     .       .
no
 C39     H32          2.5385                     .       .
no
 C40     H38          2.8726                     .       .
no
 C40     H32          2.7836                     .       .
no
 C44     H56          3.0461                     .       .
no
 C44     H32          3.0383                     .       .
no
 C44     H22          3.0602                     .       .
no
 C45     H52          2.5852                     .       .
no
 C45     H2           2.6936                     .       .
no
 C45     H57A         2.9665                     .       .
no
 C46     H2           2.8882                     .       .
no
 C46     H57A         2.8096                     .       .
no
 C47     H43          3.0626                     .     1_655
no
 C48     H43          3.0673                     .     1_655
no
 C50     H1           2.8533                     .       .
no
 C50     H52          2.5868                     .       .
no
 C51     H20          2.9405                     .       .
no
 C51     H57A         3.0890                     .       .
no
 C51     H57B         2.6951                     .       .
no
 C52     H50          3.0333                     .       .
no
 C53     H31          3.0925                     .     1_545
no
 C56     H22          3.0453                     .       .
no
 C56     H44          2.9395                     .       .
no
 C56     H57B         3.0512                     .       .
no
 C57     H44          2.9169                     .       .
no
 C57     H46          2.8632                     .       .
no
 H1      H50          2.5605                     .       .
no
 H1      F4           2.6781                     .     2_655
no
 H1      H8A          2.4410                     .       .
no
 H1      C8           2.7442                     .       .
no
 H1      C50          2.8533                     .       .
no
 H1      H8C          2.5873                     .       .
no
 H2      C45          2.6936                     .       .
no
 H2      H28          2.5763                     .       .
no
 H2      C46          2.8882                     .       .
no
 H3      C33          3.0647                     .       .
no
 H3      C28          2.8754                     .       .
no
 H3      H28          2.2881                     .       .
no
 H3      C34          2.9799                     .       .
no
 H4      C9           3.0732                     .       .
no
 H4      C33          2.9809                     .       .
no
 H4      C38          2.9408                     .       .
no
 H4      H7B          2.3952                     .       .
no
 H4      C7           2.9934                     .       .
no
 H4      H9           2.4986                     .       .
no
 H7A     N1           2.8487                     .       .
no
 H7A     C10          2.7322                     .       .
no
 H7A     H8B          2.4890                     .       .
no
 H7B     H4           2.3952                     .       .
no
 H7B     H9           2.3486                     .       .
no
 H7B     C4           2.6954                     .       .
no
 H7C     H8C          2.4399                     .       .
no
 H8A     H1           2.4410                     .       .
no
 H8A     C1           2.8379                     .       .
no
 H8A     C15          3.0247                     .       .
no
 H8A     H20          2.2688                     .       .
no
 H8A     C20          2.5795                     .       .
no
 H8B     C10          2.8036                     .       .
no
 H8B     C11          2.6536                     .       .
no
 H8B     H7A          2.4890                     .       .
no
 H8B     H11          2.4044                     .       .
no
 H8C     C1           2.9013                     .       .
no
 H8C     H7C          2.4399                     .       .
no
 H8C     H1           2.5873                     .       .
no
 H9      C4           2.7966                     .       .
no
 H9      C26          2.7402                     .       .
no
 H9      H26          2.1024                     .       .
no
 H9      H4           2.4986                     .       .
no
 H9      H7B          2.3486                     .       .
no
 H11     C16          2.7725                     .       .
no
 H11     C15          2.6831                     .       .
no
 H11     H8B          2.4044                     .       .
no
 H11     C8           2.9075                     .       .
no
 H13     C24          3.0748                     .     2_555
no
 H13     C25          2.9816                     .     2_555
no
 H13     C26          3.0460                     .     2_555
no
 H16     C21          2.6426                     .       .
no
 H16     C22          2.5523                     .       .
no
 H16     H22          2.4799                     .       .
no
 H17     F3           2.5639                     .     2_555
no
 H18     C32          2.8966                     .     1_545
no
 H18     H32          2.5165                     .     1_545
no
 H19     C31          3.0147                     .     1_545
no
 H20     H8A          2.2688                     .       .
no
 H20     Ru1          3.2923                     .       .
no
 H20     P3           3.1688                     .       .
no
 H20     H50          2.5993                     .       .
no
 H20     C51          2.9405                     .       .
no
 H22     C15          2.9422                     .       .
no
 H22     C16          2.8497                     .       .
no
 H22     C44          3.0602                     .       .
no
 H22     C56          3.0453                     .       .
no
 H22     H16          2.4799                     .       .
no
 H22     H56          2.1775                     .       .
no
 H23     C2           2.7795                     .     1_455
no
 H23     C1           2.8644                     .     1_455
no
 H26     N1           2.6355                     .       .
no
 H26     H38          2.5247                     .       .
no
 H26     H9           2.1024                     .       .
no
 H26     C9           2.6763                     .       .
no
 H26     C10          2.8463                     .       .
no
 H28     C3           2.7028                     .       .
no
 H28     C2           2.8447                     .       .
no
 H28     H2           2.5763                     .       .
no
 H28     H3           2.2881                     .       .
no
 H28     Ru1          3.2636                     .       .
no
 H29     H58A         2.5137                     .     2_666
no
 H30     H57A         2.5754                     .     2_666
no
 H31     C53          3.0925                     .     1_565
no
 H32     C39          2.5385                     .       .
no
 H32     C44          3.0383                     .       .
no
 H32     H18          2.5165                     .     1_565
no
 H32     C40          2.7836                     .       .
no
 H34     C27          2.5647                     .       .
no
 H34     C28          2.8598                     .       .
no
 H34     C32          3.0537                     .       .
no
 H35     F2           2.6436                     .     2_665
no
 H36     C7           3.0844                     .     2_665
no
 H38     C26          2.5536                     .       .
no
 H38     C39          3.0047                     .       .
no
 H38     C40          2.8726                     .       .
no
 H38     C21          2.9442                     .       .
no
 H38     H26          2.5247                     .       .
no
 H38     H40          2.4345                     .       .
no
 H40     C33          2.5604                     .       .
no
 H40     H38          2.4345                     .       .
no
 H40     C38          2.4986                     .       .
no
 H43     C47          3.0626                     .     1_455
no
 H43     C48          3.0673                     .     1_455
no
 H44     H56          2.4481                     .       .
no
 H44     C57          2.9169                     .       .
no
 H44     P3           3.0814                     .       .
no
 H44     O1           2.3969                     .       .
no
 H44     C56          2.9395                     .       .
no
 H46     C57          2.8632                     .       .
no
 H46     H57A         2.4518                     .       .
no
 H46     O1           2.5535                     .       .
no
 H50     C52          3.0333                     .       .
no
 H50     H1           2.5605                     .       .
no
 H50     H20          2.5993                     .       .
no
 H52     C45          2.5852                     .       .
no
 H52     C50          2.5868                     .       .
no
 H56     P1           3.1699                     .       .
no
 H56     C15          2.8095                     .       .
no
 H56     Ru1          3.6845                     .       .
no
 H56     H44          2.4481                     .       .
no
 H56     C22          3.0259                     .       .
no
 H56     C44          3.0461                     .       .
no
 H56     H22          2.1775                     .       .
no
 H57A    C46          2.8096                     .       .
no
 H57A    C51          3.0890                     .       .
no
 H57A    H46          2.4518                     .       .
no
 H57A    C45          2.9665                     .       .
no
 H57A    C30          3.0866                     .     2_666
no
 H57A    H30          2.5754                     .     2_666
no
 H57B    C51          2.6951                     .       .
no
 H57B    C56          3.0512                     .       .
no
 H58A    H29          2.5137                     .     2_666
no
 H58A    C29          3.0506                     .     2_666
no
 H58B    C32          3.0875                     .       .
no

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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C44     H44     O1          0.9304     2.3969  3.183(12)     142.13     
.
yes
C46     H46     O1          0.9302     2.5535  2.953(12)     106.30     
.
yes

# End of Crystallographic Information File