# CIF-file for Dalton.  Hotze et al.: Characterization by NMR spectroscopy, X-ray
# analysis and cytotoxic activity of the ruthenium(II) compounds
# [RuL~3~](PF~6~)~2~ (L = 2-phenylazopyridine and o-tolylazopyridine)
# and [RuL'~2~L''](PF~6~)~2~ (L', L'' = 2-phenylazopyridine,
# 2,2'-bipyridine)

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

# 0. AUDIT DETAILS

_audit_creation_date                 'Aug 16 12:24:10 2004'
_audit_creation_method               'PLATON <TABLE ACC> option' 
_audit_update_record                
; ?
;

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

# 1. SUBMISSION DETAILS

_publ_contact_author_name           # Crystallographic correspondence author
;   Dr. H. Kooijman
;
_publ_contact_author_address        # Address of author for correspondence
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email           'h.kooijman@chem.uu.nl'
_publ_contact_author_fax             '+31 30 2533940'
_publ_contact_author_phone           '+31 30 2532533'

_publ_requested_journal              'J. Chem. Soc., Dalton Trans.' 

_publ_contact_letter             
;
Date of submission: September 17, 2004

L.S. 

This CIF submission is intended as supporting
information for a paper to be submitted to 
J. Chem. Soc., Dalton Trans.
It describes the crystal structure determniation 
of complexes 1 and 5.

Yours faithfully,

Huub Kooijman
;

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

# 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                 
; 
Characterization by NMR spectroscopy, X-ray analysis and cytotoxic
activity of the ruthenium(II) compounds [RuL₃](PF₆)₂ (L =
2-phenylazopyridine and o-tolylazopyridine) and [RuL'₂L''](PF₆)₂
(L', L'' = 2-phenylazopyridine, 2,2'-bipyridine)
;

loop_
_publ_author_name                   
'Anna C.G. Hotze'
'Erwin P.L. van der Geer'
'Huub Kooijman'
'Anthony L. Spek'
'Jaap G. Haasnoot'
'Jan Reedijk'


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

# 4. TEXT


_publ_section_references            
;
 Nonius (1998). Collect Software, Nonius B.V., Delft, The Netherlands.

 Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
   Macromolecular Crystallography, Part A, edited by C.W. Carter &
    R.M. Sweet, pp. 307-326. London: Academic Press.

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

 Sheldrick, G.M. SHELXS86. Program for Crystal Structure
   solution. University of G"ottingen, Germany, 1986.

 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.

 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_acknowledgements      
;
This work was supported in part (ALS) by the Council for the Chemical
Sciences of the Netherlands Organization for Scientific Research (CW-NWO).
;

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

data_1

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

# 5. CHEMICAL DATA

_chemical_name_systematic           
; ?
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety            'C33 H27 N9 Ru, 2(F6 P)'
_chemical_formula_structural         ?
_chemical_formula_sum               'C33 H27 F12 N9 P2 Ru'
_chemical_formula_iupac              ?
_chemical_formula_weight                940.65
_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                  Triclinic
_symmetry_space_group_name_Hall      '-P 1'
_symmetry_space_group_name_H-M       'P -1'
_symmetry_Int_Tables_number                  2

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

_cell_length_a                          9.4164(12)
_cell_length_b                         10.1664(12)
_cell_length_c                           19.230(3)
_cell_angle_alpha                       86.606(10)
_cell_angle_beta                        88.751(10)
_cell_angle_gamma                       88.105(10)
_cell_volume                             1836.3(4)
_cell_formula_units_Z                    2
_cell_measurement_temperature          150
_cell_measurement_reflns_used        1441
_cell_measurement_theta_min          2.0
_cell_measurement_theta_max          25.0
_cell_special_details               
;
Quoted _cell_measurement_* data items refer to the initial cell
determination. The cell parameters as reported in _cell_* are based
on the complete data set.
;

_exptl_crystal_description          block
_exptl_crystal_colour               'dark red'

_exptl_crystal_size_max                  0.300
_exptl_crystal_size_mid                  0.300
_exptl_crystal_size_min                  0.100
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.701
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                       940
_exptl_absorpt_coefficient_mu            0.615
_exptl_crystal_density_meas_temp     ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type      none
# Example: '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details              
; ?
;
_diffrn_ambient_temperature            150
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_probe              'x-ray'
_diffrn_radiation_type               'MoK\a'
_diffrn_radiation_source             'Rotating Anode' 
_diffrn_radiation_monochromator      'graphite' 

_diffrn_measurement_device_type      'Nonius KappaCCD area detector'
_diffrn_measurement_method           'φ scans and ω scans with κ offset'
_diffrn_detector_area_resol_mean          18.4

_diffrn_standards_number             0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time      ?
_diffrn_standards_decay_%            ?

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                21053
_diffrn_reflns_av_R_equivalents       0.0350
_diffrn_reflns_av_sigmaI/netI         0.0514
_diffrn_reflns_limit_h_min             -11
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min             -12
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min             -23
_diffrn_reflns_limit_l_max              23
_diffrn_reflns_theta_min              2.01
_diffrn_reflns_theta_max             25.25
_diffrn_reflns_theta_full            25.25
_diffrn_measured_fraction_theta_max  0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_reduction_process    
; ?
;

# number of unique reflections
_reflns_number_total                    6474
# number of reflections > n sig(I)
_reflns_number_gt                       5629
_reflns_threshold_expression         I>2σ(I)  

_computing_data_collection           'Collect (Nonius, 1998)'
_computing_cell_refinement           'Denzo (Otwinowski & Minor, 1997)'
_computing_data_reduction            'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_solution        'SHELXS86 (Sheldrick, 1986)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        'PLATON (Spek, 2003)'
_computing_publication_material      'PLATON (Spek, 2003)' 

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

# 8. REFINEMENT DATA

_refine_special_details             
;
 Refinement on F^2 for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses 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
 observed criterion of F^2 > 2sigma(F^2) is used only
 for calculating -R-factor-obs 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        
'w=1/[σ²(Fₒ²)+1.73P] where P=(Fₒ²+2Fc²)/3'
_atom_sites_solution_primary        'direct'
_atom_sites_solution_secondary      'difmap'
_atom_sites_solution_hydrogens      'geom'


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment       noref

_refine_ls_extinction_method         'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack      .
_refine_ls_number_reflns                  6474
_refine_ls_number_parameters               537
_refine_ls_number_restraints                18
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.0400
_refine_ls_R_factor_gt                  0.0312
_refine_ls_wR_factor_ref                0.0732
_refine_ls_wR_factor_gt                 0.0690
_refine_ls_goodness_of_fit_ref           1.074
_refine_ls_restrained_S_all              1.072
_refine_ls_shift/su_max                  0.001
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 0.397
_refine_diff_density_min                -0.780
_refine_diff_density_rms                 0.069

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT 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           
_atom_site_calc_flag                
_atom_site_refinement_flags         
Ru1 Ru Uani 0.07596(2) 0.64755(2) 0.25461(1) 1.000 0.0177(1) . .                
N1 N Uani -0.0032(2) 0.4819(2) 0.21382(10) 1.000 0.0196(7) . .                  
N7 N Uani -0.2133(2) 0.5538(2) 0.27159(11) 1.000 0.0239(7) . .                  
N8 N Uani -0.1290(2) 0.6347(2) 0.29612(10) 1.000 0.0190(7) . .                  
N21 N Uani 0.1224(2) 0.8188(2) 0.29879(10) 1.000 0.0194(7) . .                  
N27 N Uani -0.0339(2) 0.9091(2) 0.21280(11) 1.000 0.0228(7) . .                 
N28 N Uani -0.0250(2) 0.7911(2) 0.19276(10) 1.000 0.0201(7) . .                 
N41 N Uani 0.1961(2) 0.5310(2) 0.32321(10) 1.000 0.0188(7) . .                  
N47 N Uani 0.3709(2) 0.5638(2) 0.23506(11) 1.000 0.0232(7) . .                  
N48 N Uani 0.2690(2) 0.6334(2) 0.20705(10) 1.000 0.0191(7) . .                  
C2 C Uani -0.1437(3) 0.4652(3) 0.22830(13) 1.000 0.0219(9) . .                  
C3 C Uani -0.2192(3) 0.3631(3) 0.20463(14) 1.000 0.0295(9) . .                  
C4 C Uani -0.1490(3) 0.2716(3) 0.16584(14) 1.000 0.0328(10) . .                 
C5 C Uani -0.0049(3) 0.2853(3) 0.15154(14) 1.000 0.0301(9) . .                  
C6 C Uani 0.0639(3) 0.3905(3) 0.17609(13) 1.000 0.0259(9) . .                   
C9 C Uani -0.1997(3) 0.7296(3) 0.33819(13) 1.000 0.0215(8) . .                  
C10 C Uani -0.3292(3) 0.7868(3) 0.31782(14) 1.000 0.0290(10) . .                
C11 C Uani -0.3903(3) 0.8845(3) 0.35742(16) 1.000 0.0360(10) . .                
C12 C Uani -0.3255(3) 0.9213(3) 0.41653(15) 1.000 0.0345(10) . .                
C13 C Uani -0.1973(3) 0.8609(3) 0.43699(14) 1.000 0.0286(9) . .                 
C14 C Uani -0.1326(3) 0.7662(3) 0.39741(13) 1.000 0.0229(8) . .                 
C22 C Uani 0.0457(3) 0.9258(3) 0.27192(13) 1.000 0.0212(8) . .                  
C23 C Uani 0.0455(3) 1.0474(3) 0.30035(14) 1.000 0.0250(9) . .                  
C24 C Uani 0.1297(3) 1.0629(3) 0.35731(14) 1.000 0.0275(9) . .                  
C25 C Uani 0.2098(3) 0.9562(3) 0.38385(14) 1.000 0.0259(9) . .                  
C26 C Uani 0.2037(3) 0.8365(3) 0.35377(13) 1.000 0.0226(8) . .                  
C29 C Uani -0.1108(3) 0.7717(3) 0.13302(13) 1.000 0.0204(8) . .                 
C30 C Uani -0.2387(3) 0.8426(3) 0.12366(14) 1.000 0.0260(9) . .                 
C31 C Uani -0.3193(3) 0.8204(3) 0.06620(15) 1.000 0.0339(10) . .                
C32 C Uani -0.2717(3) 0.7303(3) 0.01883(15) 1.000 0.0334(10) . .                
C33 C Uani -0.1440(3) 0.6604(3) 0.02872(14) 1.000 0.0305(10) . .                
C34 C Uani -0.0632(3) 0.6804(3) 0.08632(13) 1.000 0.0252(9) . .                 
C42 C Uani 0.3344(3) 0.5122(3) 0.30170(13) 1.000 0.0220(8) . .                  
C43 C Uani 0.4351(3) 0.4479(3) 0.34283(14) 1.000 0.0305(10) . .                 
C44 C Uani 0.3959(3) 0.4002(3) 0.40902(15) 1.000 0.0327(10) . .                 
C45 C Uani 0.2566(3) 0.4190(3) 0.43163(14) 1.000 0.0265(9) . .                  
C46 C Uani 0.1596(3) 0.4839(3) 0.38754(13) 1.000 0.0218(8) . .                  
C49 C Uani 0.2977(3) 0.6811(3) 0.13605(13) 1.000 0.0211(8) . .                  
C50 C Uani 0.3476(3) 0.5932(3) 0.08747(13) 1.000 0.0266(9) . .                  
C51 C Uani 0.3622(3) 0.6391(4) 0.01844(14) 1.000 0.0343(10) . .                 
C52 C Uani 0.3328(3) 0.7699(4) -0.00091(14) 1.000 0.0357(12) . .                
C53 C Uani 0.2868(3) 0.8566(3) 0.04845(15) 1.000 0.0320(10) . .                 
C54 C Uani 0.2677(3) 0.8121(3) 0.11770(14) 1.000 0.0246(9) . .                  
P1A P Uani 0.41758(18) 0.14228(18) 0.19162(9) 0.858(6) 0.0282(4) . .            
F11A F Uani 0.5148(3) 0.0642(3) 0.13779(17) 0.858(6) 0.0598(10) . .             
F12A F Uani 0.2853(3) 0.1270(3) 0.14218(16) 0.858(6) 0.0487(9) . .              
F13A F Uani 0.3168(4) 0.2211(3) 0.24294(13) 0.858(6) 0.0561(10) . .             
F14A F Uani 0.5489(3) 0.1579(3) 0.23966(18) 0.858(6) 0.0686(11) . .             
F15A F Uani 0.4544(3) 0.2788(3) 0.14870(17) 0.858(6) 0.0502(9) . .              
F16A F Uani 0.3805(3) 0.0063(3) 0.23275(12) 0.858(6) 0.0360(8) . .              
P1B P Uiso 0.4253(11) 0.1215(11) 0.1869(6) 0.142(6) 0.0280 . .                  
F11B F Uiso 0.4596(17) 0.0702(16) 0.1121(7) 0.142(6) 0.0600 . .                 
F12B F Uiso 0.2610(13) 0.1179(15) 0.1725(8) 0.142(6) 0.0490 . .                 
F13B F Uiso 0.3910(17) 0.1743(15) 0.2616(7) 0.142(6) 0.0560 . .                 
F14B F Uiso 0.5899(14) 0.1240(15) 0.2013(9) 0.142(6) 0.0680 . .                 
F15B F Uiso 0.4283(19) 0.2690(15) 0.1549(9) 0.142(6) 0.0500 . .                 
F16B F Uiso 0.4224(15) -0.0258(12) 0.2189(7) 0.142(6) 0.0360 . .                
P2 P Uani 0.80621(7) 0.29690(8) 0.43517(4) 1.000 0.0258(3) . .                  
F21 F Uani 0.69253(17) 0.23838(18) 0.38640(9) 1.000 0.0407(6) . .               
F22 F Uani 0.91528(16) 0.31245(17) 0.36979(8) 1.000 0.0342(5) . .               
F23 F Uani 0.74354(17) 0.44269(17) 0.41707(8) 1.000 0.0354(6) . .               
F24 F Uani 0.69762(16) 0.28245(19) 0.50046(8) 1.000 0.0392(6) . .               
F25 F Uani 0.87164(18) 0.15261(17) 0.45439(9) 1.000 0.0404(6) . .               
F26 F Uani 0.92109(17) 0.35716(18) 0.48405(8) 1.000 0.0366(6) . .               
H3 H Uiso -0.31790 0.35640 0.21510 1.000 0.0350 calc R                          
H4 H Uiso -0.19800 0.20010 0.14900 1.000 0.0390 calc R                          
H5 H Uiso 0.04600 0.22270 0.12500 1.000 0.0360 calc R                           
H6 H Uiso 0.16250 0.39870 0.16590 1.000 0.0310 calc R                           
H10 H Uiso -0.37490 0.75970 0.27770 1.000 0.0350 calc R                         
H11 H Uiso -0.47780 0.92640 0.34360 1.000 0.0430 calc R                         
H12 H Uiso -0.36840 0.98810 0.44330 1.000 0.0410 calc R                         
H13 H Uiso -0.15410 0.88480 0.47840 1.000 0.0340 calc R                         
H14 H Uiso -0.04360 0.72660 0.41040 1.000 0.0280 calc R                         
H23 H Uiso -0.01130 1.11900 0.28120 1.000 0.0300 calc R                         
H24 H Uiso 0.13220 1.14560 0.37770 1.000 0.0330 calc R                          
H25 H Uiso 0.26890 0.96500 0.42260 1.000 0.0310 calc R                          
H26 H Uiso 0.25910 0.76390 0.37270 1.000 0.0270 calc R                          
H30 H Uiso -0.27020 0.90500 0.15600 1.000 0.0310 calc R                         
H31 H Uiso -0.40740 0.86700 0.05930 1.000 0.0400 calc R                         
H32 H Uiso -0.32690 0.71630 -0.02070 1.000 0.0400 calc R                        
H33 H Uiso -0.11200 0.59890 -0.00400 1.000 0.0370 calc R                        
H34 H Uiso 0.02380 0.63210 0.09370 1.000 0.0300 calc R                          
H43 H Uiso 0.53010 0.43630 0.32610 1.000 0.0370 calc R                          
H44 H Uiso 0.46350 0.35520 0.43850 1.000 0.0390 calc R                          
H45 H Uiso 0.22770 0.38760 0.47710 1.000 0.0320 calc R                          
H46 H Uiso 0.06390 0.49550 0.40340 1.000 0.0260 calc R                          
H50 H Uiso 0.37100 0.50400 0.10130 1.000 0.0320 calc R                          
H51 H Uiso 0.39280 0.58010 -0.01580 1.000 0.0410 calc R                         
H52 H Uiso 0.34420 0.80070 -0.04830 1.000 0.0430 calc R                         
H53 H Uiso 0.26830 0.94680 0.03490 1.000 0.0380 calc R                          
H54 H Uiso 0.23470 0.87060 0.15160 1.000 0.0290 calc R                          


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

# 10. MOLECULAR GEOMETRY

_geom_special_details               
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's 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     N1         2.067(2)                     .       .                   yes
 Ru1     N8       2.0776(19)                     .       .                   yes
 Ru1     N21        2.046(2)                     .       .                   yes
 Ru1     N28        2.049(2)                     .       .                   yes
 Ru1     N41        2.053(2)                     .       .                   yes
 Ru1     N48      2.0216(19)                     .       .                   yes
 P1A     F16A       1.597(3)                     .       .                   yes
 P1A     F13A       1.587(4)                     .       .                   yes
 P1A     F11A       1.596(4)                     .       .                   yes
 P1A     F12A       1.601(3)                     .       .                   yes
 P1A     F14A       1.577(4)                     .       .                   yes
 P1A     F15A       1.616(4)                     .       .                   yes
 P1B     F12B      1.580(16)                     .       .                   yes
 P1B     F11B      1.582(18)                     .       .                   yes
 P1B     F15B      1.588(19)                     .       .                   yes
 P1B     F13B      1.586(18)                     .       .                   yes
 P1B     F14B      1.582(17)                     .       .                   yes
 P1B     F16B      1.586(17)                     .       .                   yes
 P2      F23      1.5988(19)                     .       .                   yes
 P2      F21      1.5910(19)                     .       .                   yes
 P2      F22      1.6098(17)                     .       .                   yes
 P2      F25      1.5981(19)                     .       .                   yes
 P2      F26      1.6079(18)                     .       .                   yes
 P2      F24      1.6049(17)                     .       .                   yes
 N1      C2         1.360(3)                     .       .                   yes
 N1      C6         1.345(3)                     .       .                   yes
 N7      N8         1.279(3)                     .       .                   yes
 N7      C2         1.400(3)                     .       .                   yes
 N8      C9         1.434(3)                     .       .                   yes
 N21     C22        1.367(4)                     .       .                   yes
 N21     C26        1.343(3)                     .       .                   yes
 N27     N28        1.281(3)                     .       .                   yes
 N27     C22        1.397(3)                     .       .                   yes
 N28     C29        1.445(3)                     .       .                   yes
 N41     C46        1.342(3)                     .       .                   yes
 N41     C42        1.369(3)                     .       .                   yes
 N47     N48        1.282(3)                     .       .                   yes
 N47     C42        1.396(3)                     .       .                   yes
 N48     C49        1.445(3)                     .       .                   yes
 C2      C3         1.382(4)                     .       .                   no 
 C3      C4         1.371(4)                     .       .                   no 
 C4      C5         1.389(4)                     .       .                   no 
 C5      C6         1.380(4)                     .       .                   no 
 C9      C10        1.388(4)                     .       .                   no 
 C9      C14        1.390(4)                     .       .                   no 
 C10     C11        1.389(4)                     .       .                   no 
 C11     C12        1.378(4)                     .       .                   no 
 C12     C13        1.390(4)                     .       .                   no 
 C13     C14        1.380(4)                     .       .                   no 
 C22     C23        1.381(4)                     .       .                   no 
 C23     C24        1.386(4)                     .       .                   no 
 C24     C25        1.380(4)                     .       .                   no 
 C25     C26        1.381(4)                     .       .                   no 
 C29     C34        1.387(4)                     .       .                   no 
 C29     C30        1.393(4)                     .       .                   no 
 C30     C31        1.388(4)                     .       .                   no 
 C31     C32        1.387(4)                     .       .                   no 
 C32     C33        1.387(4)                     .       .                   no 
 C33     C34        1.386(4)                     .       .                   no 
 C42     C43        1.372(4)                     .       .                   no 
 C43     C44        1.382(4)                     .       .                   no 
 C44     C45        1.384(4)                     .       .                   no 
 C45     C46        1.384(4)                     .       .                   no 
 C49     C50        1.394(4)                     .       .                   no 
 C49     C54        1.379(4)                     .       .                   no 
 C50     C51        1.386(4)                     .       .                   no 
 C51     C52        1.380(6)                     .       .                   no 
 C52     C53        1.386(5)                     .       .                   no 
 C53     C54        1.391(4)                     .       .                   no 
 C3      H3           0.9500                     .       .                   no 
 C4      H4           0.9500                     .       .                   no 
 C5      H5           0.9500                     .       .                   no 
 C6      H6           0.9500                     .       .                   no 
 C10     H10          0.9500                     .       .                   no 
 C11     H11          0.9500                     .       .                   no 
 C12     H12          0.9500                     .       .                   no 
 C13     H13          0.9500                     .       .                   no 
 C14     H14          0.9500                     .       .                   no 
 C23     H23          0.9500                     .       .                   no 
 C24     H24          0.9500                     .       .                   no 
 C25     H25          0.9500                     .       .                   no 
 C26     H26          0.9500                     .       .                   no 
 C30     H30          0.9500                     .       .                   no 
 C31     H31          0.9500                     .       .                   no 
 C32     H32          0.9500                     .       .                   no 
 C33     H33          0.9500                     .       .                   no 
 C34     H34          0.9500                     .       .                   no 
 C43     H43          0.9500                     .       .                   no 
 C44     H44          0.9500                     .       .                   no 
 C45     H45          0.9500                     .       .                   no 
 C46     H46          0.9500                     .       .                   no 
 C50     H50          0.9500                     .       .                   no 
 C51     H51          0.9500                     .       .                   no 
 C52     H52          0.9500                     .       .                   no 
 C53     H53          0.9500                     .       .                   no 
 C54     H54          0.9500                     .       .                   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               
 N1      Ru1     N8         75.30(8)             .       .       .           yes
 N1      Ru1     N21       171.16(8)             .       .       .           yes
 N1      Ru1     N28        99.69(8)             .       .       .           yes
 N1      Ru1     N41        90.45(8)             .       .       .           yes
 N1      Ru1     N48        95.65(8)             .       .       .           yes
 N8      Ru1     N21        96.19(8)             .       .       .           yes
 N8      Ru1     N28        80.30(8)             .       .       .           yes
 N8      Ru1     N41       103.65(8)             .       .       .           yes
 N8      Ru1     N48       170.95(8)             .       .       .           yes
 N21     Ru1     N28        76.16(8)             .       .       .           yes
 N21     Ru1     N41        93.95(8)             .       .       .           yes
 N21     Ru1     N48        92.86(8)             .       .       .           yes
 N28     Ru1     N41       169.79(8)             .       .       .           yes
 N28     Ru1     N48       101.91(8)             .       .       .           yes
 N41     Ru1     N48        75.68(8)             .       .       .           yes
 F12A    P1A     F15A      89.49(18)             .       .       .           yes
 F12A    P1A     F16A      89.71(17)             .       .       .           yes
 F13A    P1A     F14A      91.06(19)             .       .       .           yes
 F13A    P1A     F15A      89.98(18)             .       .       .           yes
 F13A    P1A     F16A      90.65(17)             .       .       .           yes
 F14A    P1A     F15A      90.04(18)             .       .       .           yes
 F14A    P1A     F16A      90.75(17)             .       .       .           yes
 F15A    P1A     F16A     178.98(19)             .       .       .           yes
 F11A    P1A     F16A      90.06(17)             .       .       .           yes
 F12A    P1A     F13A      89.33(18)             .       .       .           yes
 F12A    P1A     F14A       179.4(2)             .       .       .           yes
 F11A    P1A     F12A      88.69(18)             .       .       .           yes
 F11A    P1A     F13A       177.9(2)             .       .       .           yes
 F11A    P1A     F14A      90.92(18)             .       .       .           yes
 F11A    P1A     F15A      89.28(18)             .       .       .           yes
 F11B    P1B     F12B       90.0(10)             .       .       .           yes
 F11B    P1B     F13B      179.5(12)             .       .       .           yes
 F11B    P1B     F14B       89.9(10)             .       .       .           yes
 F13B    P1B     F15B       89.8(10)             .       .       .           yes
 F13B    P1B     F16B        90.2(9)             .       .       .           yes
 F14B    P1B     F15B       90.2(10)             .       .       .           yes
 F14B    P1B     F16B        89.8(9)             .       .       .           yes
 F15B    P1B     F16B      180.0(16)             .       .       .           yes
 F12B    P1B     F15B       90.2(10)             .       .       .           yes
 F12B    P1B     F16B        89.9(9)             .       .       .           yes
 F13B    P1B     F14B       90.1(10)             .       .       .           yes
 F11B    P1B     F15B       89.7(10)             .       .       .           yes
 F11B    P1B     F16B        90.3(9)             .       .       .           yes
 F12B    P1B     F13B       90.1(10)             .       .       .           yes
 F12B    P1B     F14B      179.6(13)             .       .       .           yes
 F21     P2      F22        89.92(9)             .       .       .           yes
 F21     P2      F23        90.32(9)             .       .       .           yes
 F21     P2      F24        90.33(9)             .       .       .           yes
 F23     P2      F25      178.63(10)             .       .       .           yes
 F23     P2      F26       89.26(10)             .       .       .           yes
 F24     P2      F25       90.17(10)             .       .       .           yes
 F24     P2      F26        89.91(9)             .       .       .           yes
 F25     P2      F26       89.37(10)             .       .       .           yes
 F22     P2      F24      179.60(11)             .       .       .           yes
 F22     P2      F25        90.14(9)             .       .       .           yes
 F22     P2      F26        89.84(9)             .       .       .           yes
 F23     P2      F24       89.86(10)             .       .       .           yes
 F21     P2      F25       91.05(10)             .       .       .           yes
 F21     P2      F26      179.52(11)             .       .       .           yes
 F22     P2      F23        89.82(9)             .       .       .           yes
 C2      N1      C6         116.9(2)             .       .       .           yes
 Ru1     N1      C2       113.70(17)             .       .       .           yes
 Ru1     N1      C6       129.46(17)             .       .       .           yes
 N8      N7      C2         112.8(2)             .       .       .           yes
 N7      N8      C9         113.4(2)             .       .       .           yes
 Ru1     N8      N7       119.05(15)             .       .       .           yes
 Ru1     N8      C9       125.74(17)             .       .       .           yes
 Ru1     N21     C26      129.17(18)             .       .       .           yes
 Ru1     N21     C22      113.07(16)             .       .       .           yes
 C22     N21     C26        117.3(2)             .       .       .           yes
 N28     N27     C22        112.9(2)             .       .       .           yes
 Ru1     N28     N27      119.01(15)             .       .       .           yes
 N27     N28     C29        113.4(2)             .       .       .           yes
 Ru1     N28     C29      126.77(17)             .       .       .           yes
 Ru1     N41     C42      113.87(16)             .       .       .           yes
 Ru1     N41     C46      128.18(17)             .       .       .           yes
 C42     N41     C46        117.6(2)             .       .       .           yes
 N48     N47     C42        112.2(2)             .       .       .           yes
 Ru1     N48     N47      121.19(15)             .       .       .           yes
 N47     N48     C49        114.3(2)             .       .       .           yes
 Ru1     N48     C49      123.78(16)             .       .       .           yes
 N1      C2      C3         123.5(3)             .       .       .           yes
 N7      C2      C3         118.7(2)             .       .       .           yes
 N1      C2      N7         117.8(2)             .       .       .           yes
 C2      C3      C4         118.7(3)             .       .       .           no 
 C3      C4      C5         118.8(3)             .       .       .           no 
 C4      C5      C6         119.6(3)             .       .       .           no 
 N1      C6      C5         122.6(3)             .       .       .           yes
 N8      C9      C10        120.0(2)             .       .       .           yes
 N8      C9      C14        118.5(2)             .       .       .           yes
 C10     C9      C14        121.5(3)             .       .       .           no 
 C9      C10     C11        118.4(3)             .       .       .           no 
 C10     C11     C12        120.7(3)             .       .       .           no 
 C11     C12     C13        120.0(3)             .       .       .           no 
 C12     C13     C14        120.3(3)             .       .       .           no 
 C9      C14     C13        119.0(3)             .       .       .           no 
 N21     C22     N27        117.4(2)             .       .       .           yes
 N21     C22     C23        122.8(2)             .       .       .           yes
 N27     C22     C23        119.8(3)             .       .       .           yes
 C22     C23     C24        118.7(3)             .       .       .           no 
 C23     C24     C25        118.9(3)             .       .       .           no 
 C24     C25     C26        119.7(3)             .       .       .           no 
 N21     C26     C25        122.6(3)             .       .       .           yes
 N28     C29     C34        118.4(2)             .       .       .           yes
 N28     C29     C30        120.2(2)             .       .       .           yes
 C30     C29     C34        121.4(2)             .       .       .           no 
 C29     C30     C31        118.7(3)             .       .       .           no 
 C30     C31     C32        120.2(3)             .       .       .           no 
 C31     C32     C33        120.5(3)             .       .       .           no 
 C32     C33     C34        119.9(3)             .       .       .           no 
 C29     C34     C33        119.2(3)             .       .       .           no 
 N41     C42     N47        116.8(2)             .       .       .           yes
 N41     C42     C43        122.9(2)             .       .       .           yes
 N47     C42     C43        120.4(2)             .       .       .           yes
 C42     C43     C44        118.8(3)             .       .       .           no 
 C43     C44     C45        119.0(3)             .       .       .           no 
 C44     C45     C46        119.5(3)             .       .       .           no 
 N41     C46     C45        122.2(2)             .       .       .           yes
 N48     C49     C50        119.6(3)             .       .       .           yes
 N48     C49     C54        118.4(2)             .       .       .           yes
 C50     C49     C54        121.9(2)             .       .       .           no 
 C49     C50     C51        118.4(3)             .       .       .           no 
 C50     C51     C52        120.5(3)             .       .       .           no 
 C51     C52     C53        120.3(3)             .       .       .           no 
 C52     C53     C54        120.3(3)             .       .       .           no 
 C49     C54     C53        118.6(3)             .       .       .           no 
 C2      C3      H3           121.00             .       .       .           no 
 C4      C3      H3           121.00             .       .       .           no 
 C3      C4      H4           121.00             .       .       .           no 
 C5      C4      H4           121.00             .       .       .           no 
 C4      C5      H5           120.00             .       .       .           no 
 C6      C5      H5           120.00             .       .       .           no 
 N1      C6      H6           119.00             .       .       .           no 
 C5      C6      H6           119.00             .       .       .           no 
 C9      C10     H10          121.00             .       .       .           no 
 C11     C10     H10          121.00             .       .       .           no 
 C12     C11     H11          120.00             .       .       .           no 
 C10     C11     H11          120.00             .       .       .           no 
 C13     C12     H12          120.00             .       .       .           no 
 C11     C12     H12          120.00             .       .       .           no 
 C14     C13     H13          120.00             .       .       .           no 
 C12     C13     H13          120.00             .       .       .           no 
 C9      C14     H14          120.00             .       .       .           no 
 C13     C14     H14          121.00             .       .       .           no 
 C24     C23     H23          121.00             .       .       .           no 
 C22     C23     H23          121.00             .       .       .           no 
 C25     C24     H24          121.00             .       .       .           no 
 C23     C24     H24          121.00             .       .       .           no 
 C24     C25     H25          120.00             .       .       .           no 
 C26     C25     H25          120.00             .       .       .           no 
 N21     C26     H26          119.00             .       .       .           no 
 C25     C26     H26          119.00             .       .       .           no 
 C31     C30     H30          121.00             .       .       .           no 
 C29     C30     H30          121.00             .       .       .           no 
 C30     C31     H31          120.00             .       .       .           no 
 C32     C31     H31          120.00             .       .       .           no 
 C31     C32     H32          120.00             .       .       .           no 
 C33     C32     H32          120.00             .       .       .           no 
 C34     C33     H33          120.00             .       .       .           no 
 C32     C33     H33          120.00             .       .       .           no 
 C29     C34     H34          120.00             .       .       .           no 
 C33     C34     H34          120.00             .       .       .           no 
 C42     C43     H43          121.00             .       .       .           no 
 C44     C43     H43          121.00             .       .       .           no 
 C43     C44     H44          121.00             .       .       .           no 
 C45     C44     H44          121.00             .       .       .           no 
 C46     C45     H45          120.00             .       .       .           no 
 C44     C45     H45          120.00             .       .       .           no 
 N41     C46     H46          119.00             .       .       .           no 
 C45     C46     H46          119.00             .       .       .           no 
 C51     C50     H50          121.00             .       .       .           no 
 C49     C50     H50          121.00             .       .       .           no 
 C50     C51     H51          120.00             .       .       .           no 
 C52     C51     H51          120.00             .       .       .           no 
 C51     C52     H52          120.00             .       .       .           no 
 C53     C52     H52          120.00             .       .       .           no 
 C54     C53     H53          120.00             .       .       .           no 
 C52     C53     H53          120.00             .       .       .           no 
 C53     C54     H54          121.00             .       .       .           no 
 C49     C54     H54          121.00             .       .       .           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             
 N8      Ru1     N1      C2         7.52(17)     .       .       .       .   no 
 N8      Ru1     N1      C6        -172.2(2)     .       .       .       .   no 
 N28     Ru1     N1      C2       -69.69(18)     .       .       .       .   no 
 N28     Ru1     N1      C6         110.6(2)     .       .       .       .   no 
 N41     Ru1     N1      C2       111.52(18)     .       .       .       .   no 
 N41     Ru1     N1      C6         -68.2(2)     .       .       .       .   no 
 N48     Ru1     N1      C2      -172.83(17)     .       .       .       .   no 
 N48     Ru1     N1      C6           7.5(2)     .       .       .       .   no 
 N1      Ru1     N8      N7       -11.17(17)     .       .       .       .   no 
 N1      Ru1     N8      C9        -174.7(2)     .       .       .       .   no 
 N21     Ru1     N8      N7       166.40(17)     .       .       .       .   no 
 N21     Ru1     N8      C9           2.9(2)     .       .       .       .   no 
 N28     Ru1     N8      N7        91.62(18)     .       .       .       .   no 
 N28     Ru1     N8      C9       -71.92(19)     .       .       .       .   no 
 N41     Ru1     N8      N7       -98.00(18)     .       .       .       .   no 
 N41     Ru1     N8      C9          98.5(2)     .       .       .       .   no 
 N8      Ru1     N21     C22      -68.37(17)     .       .       .       .   no 
 N8      Ru1     N21     C26        103.8(2)     .       .       .       .   no 
 N28     Ru1     N21     C22       10.02(17)     .       .       .       .   no 
 N28     Ru1     N21     C26       -177.8(2)     .       .       .       .   no 
 N41     Ru1     N21     C22     -172.58(17)     .       .       .       .   no 
 N41     Ru1     N21     C26         -0.4(2)     .       .       .       .   no 
 N48     Ru1     N21     C22      111.59(17)     .       .       .       .   no 
 N48     Ru1     N21     C26        -76.3(2)     .       .       .       .   no 
 N1      Ru1     N28     N27      161.75(16)     .       .       .       .   no 
 N1      Ru1     N28     C29         -6.8(2)     .       .       .       .   no 
 N8      Ru1     N28     N27       88.63(17)     .       .       .       .   no 
 N8      Ru1     N28     C29        -79.9(2)     .       .       .       .   no 
 N21     Ru1     N28     N27      -10.28(16)     .       .       .       .   no 
 N21     Ru1     N28     C29       -178.8(2)     .       .       .       .   no 
 N48     Ru1     N28     N27     -100.32(17)     .       .       .       .   no 
 N48     Ru1     N28     C29         91.1(2)     .       .       .       .   no 
 N1      Ru1     N41     C42       97.75(19)     .       .       .       .   no 
 N1      Ru1     N41     C46        -89.4(2)     .       .       .       .   no 
 N8      Ru1     N41     C42      172.72(18)     .       .       .       .   no 
 N8      Ru1     N41     C46        -14.5(2)     .       .       .       .   no 
 N21     Ru1     N41     C42      -89.92(19)     .       .       .       .   no 
 N21     Ru1     N41     C46         82.9(2)     .       .       .       .   no 
 N48     Ru1     N41     C42        2.03(18)     .       .       .       .   no 
 N48     Ru1     N41     C46        174.9(2)     .       .       .       .   no 
 N1      Ru1     N48     N47      -87.28(18)     .       .       .       .   no 
 N1      Ru1     N48     C49         82.5(2)     .       .       .       .   no 
 N21     Ru1     N48     N47       95.09(18)     .       .       .       .   no 
 N21     Ru1     N48     C49        -95.1(2)     .       .       .       .   no 
 N28     Ru1     N48     N47      171.55(18)     .       .       .       .   no 
 N28     Ru1     N48     C49        -18.6(2)     .       .       .       .   no 
 N41     Ru1     N48     N47        1.74(17)     .       .       .       .   no 
 N41     Ru1     N48     C49        171.6(2)     .       .       .       .   no 
 Ru1     N1      C2      N7          -4.2(3)     .       .       .       .   no 
 Ru1     N1      C2      C3         178.2(2)     .       .       .       .   no 
 C6      N1      C2      N7         175.6(2)     .       .       .       .   no 
 C6      N1      C2      C3          -2.0(4)     .       .       .       .   no 
 Ru1     N1      C6      C5        -179.1(2)     .       .       .       .   no 
 C2      N1      C6      C5           1.2(4)     .       .       .       .   no 
 C2      N7      N8      Ru1         12.0(3)     .       .       .       .   no 
 C2      N7      N8      C9         177.5(2)     .       .       .       .   no 
 N8      N7      C2      N1          -4.9(3)     .       .       .       .   no 
 N8      N7      C2      C3         172.8(2)     .       .       .       .   no 
 Ru1     N8      C9      C10        123.5(2)     .       .       .       .   no 
 Ru1     N8      C9      C14        -53.8(3)     .       .       .       .   no 
 N7      N8      C9      C10        -40.9(3)     .       .       .       .   no 
 N7      N8      C9      C14        141.9(3)     .       .       .       .   no 
 Ru1     N21     C22     N27         -9.7(3)     .       .       .       .   no 
 Ru1     N21     C22     C23        170.9(2)     .       .       .       .   no 
 C26     N21     C22     N27        177.2(2)     .       .       .       .   no 
 C26     N21     C22     C23         -2.2(4)     .       .       .       .   no 
 Ru1     N21     C26     C25       -170.8(2)     .       .       .       .   no 
 C22     N21     C26     C25          1.1(4)     .       .       .       .   no 
 C22     N27     N28     Ru1          8.0(3)     .       .       .       .   no 
 C22     N27     N28     C29        178.0(2)     .       .       .       .   no 
 N28     N27     C22     N21          1.4(3)     .       .       .       .   no 
 N28     N27     C22     C23       -179.2(2)     .       .       .       .   no 
 Ru1     N28     C29     C30        136.8(2)     .       .       .       .   no 
 Ru1     N28     C29     C34        -42.5(3)     .       .       .       .   no 
 N27     N28     C29     C30        -32.3(3)     .       .       .       .   no 
 N27     N28     C29     C34        148.4(2)     .       .       .       .   no 
 Ru1     N41     C42     N47         -5.3(3)     .       .       .       .   no 
 Ru1     N41     C42     C43        173.7(2)     .       .       .       .   no 
 C46     N41     C42     N47       -179.0(2)     .       .       .       .   no 
 C46     N41     C42     C43          0.1(4)     .       .       .       .   no 
 Ru1     N41     C46     C45       -172.2(2)     .       .       .       .   no 
 C42     N41     C46     C45          0.4(4)     .       .       .       .   no 
 C42     N47     N48     Ru1         -5.0(3)     .       .       .       .   no 
 C42     N47     N48     C49       -175.7(2)     .       .       .       .   no 
 N48     N47     C42     N41          6.6(3)     .       .       .       .   no 
 N48     N47     C42     C43       -172.5(3)     .       .       .       .   no 
 Ru1     N48     C49     C50       -120.0(2)     .       .       .       .   no 
 Ru1     N48     C49     C54         56.8(3)     .       .       .       .   no 
 N47     N48     C49     C50         50.5(3)     .       .       .       .   no 
 N47     N48     C49     C54       -132.7(3)     .       .       .       .   no 
 N1      C2      C3      C4           1.6(4)     .       .       .       .   no 
 N7      C2      C3      C4        -176.0(2)     .       .       .       .   no 
 C2      C3      C4      C5          -0.3(4)     .       .       .       .   no 
 C3      C4      C5      C6          -0.5(4)     .       .       .       .   no 
 C4      C5      C6      N1           0.0(4)     .       .       .       .   no 
 N8      C9      C14     C13        177.7(2)     .       .       .       .   no 
 N8      C9      C10     C11       -175.9(3)     .       .       .       .   no 
 C14     C9      C10     C11          1.2(4)     .       .       .       .   no 
 C10     C9      C14     C13          0.5(4)     .       .       .       .   no 
 C9      C10     C11     C12         -1.6(4)     .       .       .       .   no 
 C10     C11     C12     C13          0.3(4)     .       .       .       .   no 
 C11     C12     C13     C14          1.6(4)     .       .       .       .   no 
 C12     C13     C14     C9          -1.9(4)     .       .       .       .   no 
 N21     C22     C23     C24          1.9(4)     .       .       .       .   no 
 N27     C22     C23     C24       -177.5(2)     .       .       .       .   no 
 C22     C23     C24     C25         -0.5(4)     .       .       .       .   no 
 C23     C24     C25     C26         -0.6(4)     .       .       .       .   no 
 C24     C25     C26     N21          0.2(4)     .       .       .       .   no 
 C34     C29     C30     C31          0.1(4)     .       .       .       .   no 
 N28     C29     C30     C31       -179.2(3)     .       .       .       .   no 
 N28     C29     C34     C33        180.0(2)     .       .       .       .   no 
 C30     C29     C34     C33          0.7(4)     .       .       .       .   no 
 C29     C30     C31     C32         -0.8(4)     .       .       .       .   no 
 C30     C31     C32     C33          0.7(4)     .       .       .       .   no 
 C31     C32     C33     C34          0.1(4)     .       .       .       .   no 
 C32     C33     C34     C29         -0.8(4)     .       .       .       .   no 
 N41     C42     C43     C44         -0.2(4)     .       .       .       .   no 
 N47     C42     C43     C44        178.8(3)     .       .       .       .   no 
 C42     C43     C44     C45         -0.1(4)     .       .       .       .   no 
 C43     C44     C45     C46          0.5(4)     .       .       .       .   no 
 C44     C45     C46     N41         -0.7(5)     .       .       .       .   no 
 N48     C49     C50     C51        174.3(2)     .       .       .       .   no 
 C50     C49     C54     C53          0.6(4)     .       .       .       .   no 
 C54     C49     C50     C51         -2.3(4)     .       .       .       .   no 
 N48     C49     C54     C53       -176.1(2)     .       .       .       .   no 
 C49     C50     C51     C52          2.3(4)     .       .       .       .   no 
 C50     C51     C52     C53         -0.7(4)     .       .       .       .   no 
 C51     C52     C53     C54         -1.0(4)     .       .       .       .   no 
 C52     C53     C54     C49          1.1(4)     .       .       .       .   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     H14          3.3100                     .       .                   no 
 Ru1     H34          3.1600                     .       .                   no 
 Ru1     H54          3.3000                     .       .                   no 
 F11A    C31        3.246(4)                     .     1_645                 no 
 F11A    C30        3.199(4)                     .     1_645                 no 
 F11A    C52        3.362(4)                     .     2_665                 no 
 F11B    C53       3.082(16)                     .     1_545                 no 
 F11B    C52       3.264(15)                     .     2_665                 no 
 F11B    C54       3.230(16)                     .     1_545                 no 
 F12A    C32        3.344(4)                     .     2_565                 no 
 F12A    C5         3.132(4)                     .       .                   no 
 F12A    C54        3.273(4)                     .     1_545                 no 
 F12B    C23       3.217(15)                     .     1_545                 no 
 F12B    C54       3.339(16)                     .     1_545                 no 
 F12B    C22       3.351(15)                     .     1_545                 no 
 F12B    C6        3.287(15)                     .       .                   no 
 F12B    C5        3.002(14)                     .       .                   no 
 F13A    C42        3.240(4)                     .       .                   no 
 F13A    C6         3.145(4)                     .       .                   no 
 F13A    C43        3.322(4)                     .       .                   no 
 F13A    C24        3.182(4)                     .     1_545                 no 
 F13A    C23        3.288(5)                     .     1_545                 no 
 F13B    C43       3.312(15)                     .       .                   no 
 F13B    C24       3.235(15)                     .     1_545                 no 
 F14A    C3         3.106(4)                     .     1_655                 no 
 F14A    C4         3.360(4)                     .     1_655                 no 
 F14B    C4        2.968(14)                     .     1_655                 no 
 F14B    C3        3.075(15)                     .     1_655                 no 
 F16A    C25        3.311(4)                     .     1_545                 no 
 F16A    C26        3.273(4)                     .     1_545                 no 
 F16A    C22        3.342(4)                     .     1_545                 no 
 F16A    C54        3.268(4)                     .     1_545                 no 
 F16B    C54       3.048(14)                     .     1_545                 no 
 F16B    C11       3.294(14)                     .     1_645                 no 
 F21     C44        3.229(3)                     .       .                   no 
 F21     C43        3.264(3)                     .       .                   no 
 F21     C12        3.251(4)                     .     1_645                 no 
 F22     C46        2.969(3)                     .     1_655                 no 
 F22     C2         3.104(3)                     .     1_655                 no 
 F22     C23        3.269(3)                     .     1_645                 no 
 F22     C24        3.207(3)                     .     1_645                 no 
 F23     C45        3.306(3)                     .     2_666                 no 
 F23     C9         3.262(3)                     .     1_655                 no 
 F23     C44        3.324(3)                     .       .                   no 
 F23     N8         3.187(3)                     .     1_655                 no 
 F23     N7         2.979(3)                     .     1_655                 no 
 F23     C43        3.262(3)                     .       .                   no 
 F24     C25        3.302(3)                     .     2_666                 no 
 F24     C26        3.134(3)                     .     2_666                 no 
 F25     C12        3.171(3)                     .     1_645                 no 
 F25     C24        3.175(3)                     .     1_645                 no 
 F25     C25        3.322(3)                     .     2_666                 no 
 F25     C13        3.096(4)                     .     1_645                 no 
 F26     C46        3.098(3)                     .     2_666                 no 
 F26     C46        3.143(3)                     .     1_655                 no 
 F26     C14        3.230(3)                     .     2_666                 no 
 F26     C45        3.363(3)                     .     1_655                 no 
 F26     C45        3.267(3)                     .     2_666                 no 
 F11A    H30          2.5700                     .     1_645                 no 
 F11A    H52          2.5200                     .     2_665                 no 
 F11A    H31          2.6500                     .     1_645                 no 
 F11B    H31          2.6200                     .     1_645                 no 
 F11B    H52          2.5500                     .     2_665                 no 
 F11B    H53          2.7400                     .     1_545                 no 
 F12A    H32          2.7800                     .     2_565                 no 
 F12A    H5           2.4500                     .       .                   no 
 F12A    H54          2.6600                     .     1_545                 no 
 F12A    H53          2.8500                     .     1_545                 no 
 F12B    H5           2.4300                     .       .                   no 
 F12B    H54          2.5900                     .     1_545                 no 
 F13A    H6           2.6800                     .       .                   no 
 F14A    H3           2.4300                     .     1_655                 no 
 F14B    H3           2.5700                     .     1_655                 no 
 F14B    H30          2.7300                     .     1_645                 no 
 F14B    H4           2.3500                     .     1_655                 no 
 F15A    H52          2.8100                     .     2_665                 no 
 F15A    H32          2.7600                     .     2_565                 no 
 F15A    H3           2.6800                     .     1_655                 no 
 F15A    H50          2.5200                     .       .                   no 
 F15B    H32          2.7700                     .     2_565                 no 
 F15B    H6           2.8000                     .       .                   no 
 F15B    H50          2.5900                     .       .                   no 
 F15B    H3           2.8700                     .     1_655                 no 
 F16A    H11          2.6100                     .     1_645                 no 
 F16A    H54          2.5900                     .     1_545                 no 
 F16B    H54          2.5100                     .     1_545                 no 
 F16B    H11          2.6100                     .     1_645                 no 
 F21     H44          2.6300                     .       .                   no 
 F21     H12          2.7800                     .     1_645                 no 
 F21     H43          2.7100                     .       .                   no 
 F22     H24          2.6100                     .     1_645                 no 
 F22     H46          2.4900                     .     1_655                 no 
 F22     H23          2.7400                     .     1_645                 no 
 F23     H43          2.7000                     .       .                   no 
 F23     H45          2.7700                     .     2_666                 no 
 F23     H44          2.8200                     .       .                   no 
 F24     H25          2.8500                     .     2_666                 no 
 F24     H44          2.5900                     .       .                   no 
 F24     H26          2.5000                     .     2_666                 no 
 F25     H24          2.8400                     .     1_645                 no 
 F25     H13          2.7500                     .     1_645                 no 
 F26     H46          2.7100                     .     2_666                 no 
 F26     H46          2.4400                     .     1_655                 no 
 F26     H14          2.4500                     .     2_666                 no 
 N1      N8         2.532(3)                     .       .                   no 
 N1      N28        3.146(3)                     .       .                   no 
 N1      N41        2.925(3)                     .       .                   no 
 N1      N7         2.364(3)                     .       .                   no 
 N1      N48        3.030(3)                     .       .                   no 
 N1      C29        3.384(4)                     .       .                   no 
 N1      C34        3.131(3)                     .       .                   no 
 N7      F23        2.979(3)                     .     1_455                 no 
 N7      N1         2.364(3)                     .       .                   no 
 N8      C2         2.231(4)                     .       .                   no 
 N8      F23        3.187(3)                     .     1_455                 no 
 N8      N28        2.661(3)                     .       .                   no 
 N8      N41        3.247(3)                     .       .                   no 
 N8      N27        3.275(3)                     .       .                   no 
 N8      C22        3.436(4)                     .       .                   no 
 N8      C29        3.359(3)                     .       .                   no 
 N8      N21        3.069(3)                     .       .                   no 
 N8      N1         2.532(3)                     .       .                   no 
 N21     N28        2.526(3)                     .       .                   no 
 N21     N8         3.069(3)                     .       .                   no 
 N21     C9         3.255(3)                     .       .                   no 
 N21     N27        2.362(3)                     .       .                   no 
 N21     C14        3.068(3)                     .       .                   no 
 N21     N41        2.997(3)                     .       .                   no 
 N21     N48        2.947(3)                     .       .                   no 
 N27     N8         3.275(3)                     .       .                   no 
 N27     N21        2.362(3)                     .       .                   no 
 N27     C9         3.329(3)                     .       .                   no 
 N28     N8         2.661(3)                     .       .                   no 
 N28     N1         3.146(3)                     .       .                   no 
 N28     C54        3.091(3)                     .       .                   no 
 N28     C49        3.384(3)                     .       .                   no 
 N28     C22        2.233(3)                     .       .                   no 
 N28     N48        3.162(3)                     .       .                   no 
 N28     N21        2.526(3)                     .       .                   no 
 N28     C9         3.253(3)                     .       .                   no 
 N41     N48        2.500(3)                     .       .                   no 
 N41     C26        3.198(4)                     .       .                   no 
 N41     N1         2.925(3)                     .       .                   no 
 N41     N47        2.354(3)                     .       .                   no 
 N41     N8         3.247(3)                     .       .                   no 
 N41     N21        2.997(3)                     .       .                   no 
 N47     N41        2.354(3)                     .       .                   no 
 N48     C6         3.275(4)                     .       .                   no 
 N48     N28        3.162(3)                     .       .                   no 
 N48     N21        2.947(3)                     .       .                   no 
 N48     C42        2.223(3)                     .       .                   no 
 N48     N41        2.500(3)                     .       .                   no 
 N48     N1         3.030(3)                     .       .                   no 
 N1      H34          2.7000                     .       .                   no 
 N7      H10          2.5500                     .       .                   no 
 N7      H43          2.8800                     .     1_455                 no 
 N21     H14          2.7600                     .       .                   no 
 N27     H30          2.5000                     .       .                   no 
 N27     H54          2.7900                     .       .                   no 
 N28     H54          2.6900                     .       .                   no 
 N41     H26          2.6900                     .       .                   no 
 N47     H50          2.6800                     .       .                   no 
 N48     H6           2.7800                     .       .                   no 
 C2      C34        3.483(4)                     .       .                   no 
 C2      F22        3.104(3)                     .     1_455                 no 
 C2      C29        3.539(4)                     .       .                   no 
 C3      F14B      3.075(15)                     .     1_455                 no 
 C3      F14A       3.106(4)                     .     1_455                 no 
 C4      F14B      2.968(14)                     .     1_455                 no 
 C4      F14A       3.360(4)                     .     1_455                 no 
 C5      F12B      3.002(14)                     .       .                   no 
 C5      F12A       3.132(4)                     .       .                   no 
 C6      C34        3.515(4)                     .       .                   no 
 C6      F12B      3.287(15)                     .       .                   no 
 C6      F13A       3.145(4)                     .       .                   no 
 C9      C22        3.289(4)                     .       .                   no 
 C9      N27        3.329(3)                     .       .                   no 
 C9      F23        3.262(3)                     .     1_455                 no 
 C11     F16B      3.294(14)                     .     1_465                 no 
 C12     F25        3.171(3)                     .     1_465                 no 
 C12     F21        3.251(4)                     .     1_465                 no 
 C13     F25        3.096(4)                     .     1_465                 no 
 C14     C26        3.348(4)                     .       .                   no 
 C14     N21        3.068(3)                     .       .                   no 
 C14     C22        3.289(4)                     .       .                   no 
 C14     F26        3.230(3)                     .     2_666                 no 
 C22     F12B      3.351(15)                     .     1_565                 no 
 C22     C14        3.289(4)                     .       .                   no 
 C22     F16A       3.342(4)                     .     1_565                 no 
 C22     C9         3.289(4)                     .       .                   no 
 C23     F13A       3.288(5)                     .     1_565                 no 
 C23     F12B      3.217(15)                     .     1_565                 no 
 C23     F22        3.269(3)                     .     1_465                 no 
 C24     F25        3.175(3)                     .     1_465                 no 
 C24     F13B      3.235(15)                     .     1_565                 no 
 C24     F22        3.207(3)                     .     1_465                 no 
 C24     F13A       3.182(4)                     .     1_565                 no 
 C25     F25        3.322(3)                     .     2_666                 no 
 C25     F24        3.302(3)                     .     2_666                 no 
 C25     F16A       3.311(4)                     .     1_565                 no 
 C26     F24        3.134(3)                     .     2_666                 no 
 C26     C14        3.348(4)                     .       .                   no 
 C26     F16A       3.273(4)                     .     1_565                 no 
 C29     C2         3.539(4)                     .       .                   no 
 C30     F11A       3.199(4)                     .     1_465                 no 
 C31     F11A       3.246(4)                     .     1_465                 no 
 C32     F12A       3.344(4)                     .     2_565                 no 
 C32     C51        3.600(4)                     .     1_455                 no 
 C34     N1         3.131(3)                     .       .                   no 
 C34     C6         3.515(4)                     .       .                   no 
 C34     C2         3.483(4)                     .       .                   no 
 C34     C54        3.510(4)                     .       .                   no 
 C34     C49        3.551(4)                     .       .                   no 
 C42     F13A       3.240(4)                     .       .                   no 
 C43     F23        3.262(3)                     .       .                   no 
 C43     F13B      3.312(15)                     .       .                   no 
 C43     F13A       3.322(4)                     .       .                   no 
 C43     F21        3.264(3)                     .       .                   no 
 C44     F23        3.324(3)                     .       .                   no 
 C44     F21        3.229(3)                     .       .                   no 
 C45     F23        3.306(3)                     .     2_666                 no 
 C45     F26        3.267(3)                     .     2_666                 no 
 C45     F26        3.363(3)                     .     1_455                 no 
 C46     F26        3.098(3)                     .     2_666                 no 
 C46     F22        2.969(3)                     .     1_455                 no 
 C46     F26        3.143(3)                     .     1_455                 no 
 C49     C34        3.551(4)                     .       .                   no 
 C51     C32        3.600(4)                     .     1_655                 no 
 C52     F11B      3.264(15)                     .     2_665                 no 
 C52     F11A       3.362(4)                     .     2_665                 no 
 C53     F11B      3.082(16)                     .     1_565                 no 
 C54     F11B      3.230(16)                     .     1_565                 no 
 C54     N28        3.091(3)                     .       .                   no 
 C54     F12A       3.273(4)                     .     1_565                 no 
 C54     F16B      3.048(14)                     .     1_565                 no 
 C54     F12B      3.339(16)                     .     1_565                 no 
 C54     C34        3.510(4)                     .       .                   no 
 C54     F16A       3.268(4)                     .     1_565                 no 
 C4      H52          3.0800                     .     2_565                 no 
 C4      H23          2.9300                     .     1_545                 no 
 C5      H23          2.9300                     .     1_545                 no 
 C6      H34          2.8600                     .       .                   no 
 C13     H45          2.9500                     .     2_566                 no 
 C14     H45          2.9400                     .     2_566                 no 
 C22     H54          2.9600                     .       .                   no 
 C25     H11          3.0400                     .     1_655                 no 
 C26     H14          2.7900                     .       .                   no 
 C31     H53          3.0200                     .     2_575                 no 
 C42     H26          3.0300                     .       .                   no 
 C46     H26          3.0200                     .       .                   no 
 C49     H34          2.7900                     .       .                   no 
 C50     H6           3.0000                     .       .                   no 
 C50     H34          3.0600                     .       .                   no 
 C52     H31          2.9500                     .     1_655                 no 
 C53     H31          2.9000                     .     1_655                 no 
 C54     H34          3.0400                     .       .                   no 
 H3      F15B         2.8700                     .     1_455                 no 
 H3      F14A         2.4300                     .     1_455                 no 
 H3      F15A         2.6800                     .     1_455                 no 
 H3      F14B         2.5700                     .     1_455                 no 
 H4      H52          2.4000                     .     2_565                 no 
 H4      F14B         2.3500                     .     1_455                 no 
 H5      F12A         2.4500                     .       .                   no 
 H5      F12B         2.4300                     .       .                   no 
 H6      C50          3.0000                     .       .                   no 
 H6      H50          2.5300                     .       .                   no 
 H6      F13A         2.6800                     .       .                   no 
 H6      N48          2.7800                     .       .                   no 
 H6      F15B         2.8000                     .       .                   no 
 H10     N7           2.5500                     .       .                   no 
 H11     F16A         2.6100                     .     1_465                 no 
 H11     C25          3.0400                     .     1_455                 no 
 H11     F16B         2.6100                     .     1_465                 no 
 H12     F21          2.7800                     .     1_465                 no 
 H13     F25          2.7500                     .     1_465                 no 
 H14     F26          2.4500                     .     2_666                 no 
 H14     Ru1          3.3100                     .       .                   no 
 H14     N21          2.7600                     .       .                   no 
 H14     C26          2.7900                     .       .                   no 
 H14     H46          2.5400                     .       .                   no 
 H23     C5           2.9300                     .     1_565                 no 
 H23     C4           2.9300                     .     1_565                 no 
 H23     F22          2.7400                     .     1_465                 no 
 H24     F22          2.6100                     .     1_465                 no 
 H24     F25          2.8400                     .     1_465                 no 
 H25     F24          2.8500                     .     2_666                 no 
 H26     N41          2.6900                     .       .                   no 
 H26     F24          2.5000                     .     2_666                 no 
 H26     C42          3.0300                     .       .                   no 
 H26     C46          3.0200                     .       .                   no 
 H30     F11A         2.5700                     .     1_465                 no 
 H30     N27          2.5000                     .       .                   no 
 H30     F14B         2.7300                     .     1_465                 no 
 H31     F11A         2.6500                     .     1_465                 no 
 H31     F11B         2.6200                     .     1_465                 no 
 H31     C53          2.9000                     .     1_455                 no 
 H31     C52          2.9500                     .     1_455                 no 
 H32     F15A         2.7600                     .     2_565                 no 
 H32     F12A         2.7800                     .     2_565                 no 
 H32     F15B         2.7700                     .     2_565                 no 
 H34     C50          3.0600                     .       .                   no 
 H34     C54          3.0400                     .       .                   no 
 H34     Ru1          3.1600                     .       .                   no 
 H34     N1           2.7000                     .       .                   no 
 H34     C6           2.8600                     .       .                   no 
 H34     C49          2.7900                     .       .                   no 
 H43     N7           2.8800                     .     1_655                 no 
 H43     F21          2.7100                     .       .                   no 
 H43     F23          2.7000                     .       .                   no 
 H44     F24          2.5900                     .       .                   no 
 H44     F23          2.8200                     .       .                   no 
 H44     F21          2.6300                     .       .                   no 
 H45     F23          2.7700                     .     2_666                 no 
 H45     C13          2.9500                     .     2_566                 no 
 H45     C14          2.9400                     .     2_566                 no 
 H46     F26          2.4400                     .     1_455                 no 
 H46     F22          2.4900                     .     1_455                 no 
 H46     H14          2.5400                     .       .                   no 
 H46     F26          2.7100                     .     2_666                 no 
 H50     F15A         2.5200                     .       .                   no 
 H50     N47          2.6800                     .       .                   no 
 H50     H6           2.5300                     .       .                   no 
 H50     F15B         2.5900                     .       .                   no 
 H52     F11A         2.5200                     .     2_665                 no 
 H52     H4           2.4000                     .     2_565                 no 
 H52     F15A         2.8100                     .     2_665                 no 
 H52     C4           3.0800                     .     2_565                 no 
 H52     F11B         2.5500                     .     2_665                 no 
 H53     C31          3.0200                     .     2_575                 no 
 H53     F12A         2.8500                     .     1_565                 no 
 H53     F11B         2.7400                     .     1_565                 no 
 H54     Ru1          3.3000                     .       .                   no 
 H54     F12A         2.6600                     .     1_565                 no 
 H54     F16A         2.5900                     .     1_565                 no 
 H54     N27          2.7900                     .       .                   no 
 H54     N28          2.6900                     .       .                   no 
 H54     C22          2.9600                     .       .                   no 
 H54     F12B         2.5900                     .     1_565                 no 
 H54     F16B         2.5100                     .     1_565                 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)
#
C3      H3      F14A        0.9500     2.4300   3.106(4)     128.00   1_455 yes 
C5      H5      F12A        0.9500     2.4500   3.132(4)     129.00     .   yes 
C14     H14     F26         0.9500     2.4500   3.230(3)     139.00   2_666 yes 
C26     H26     F24         0.9500     2.5000   3.134(3)     125.00   2_666 yes 
C46     H46     F22         0.9500     2.4900   2.969(3)     111.00   1_455 yes 
C46     H46     F26         0.9500     2.4400   3.143(3)     130.00   1_455 yes 
C50     H50     F15A        0.9500     2.5200   3.465(4)     173.00     .   yes 
C52     H52     F11A        0.9500     2.5200   3.362(4)     148.00   2_665 yes 

#===END
#===============================================================================

data_5

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

# 5. CHEMICAL DATA

_chemical_name_systematic           
; ?
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety            'C36 H33 N9 Ru, 2(F6 P)'
_chemical_formula_structural         ?
_chemical_formula_sum               'C36 H33 F12 N9 P2 Ru'
_chemical_formula_iupac              ?
_chemical_formula_weight                982.72
_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                  Triclinic
_symmetry_space_group_name_Hall      '-P 1'
_symmetry_space_group_name_H-M       'P -1'
_symmetry_Int_Tables_number                  2

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

_cell_length_a                         10.8271(10)
_cell_length_b                         11.9490(10)
_cell_length_c                           15.866(2)
_cell_angle_alpha                        95.902(6)
_cell_angle_beta                         99.356(6)
_cell_angle_gamma                        93.930(9)
_cell_volume                             2007.0(4)
_cell_formula_units_Z                    2
_cell_measurement_temperature          150
_cell_measurement_reflns_used        444
_cell_measurement_theta_min          1.0
_cell_measurement_theta_max          25.
_cell_special_details               
;
Quoted _cell_measurement_* data items refer to the initial cell
determination. The cell parameters as reported in _cell_* are based
on the complete data set.
;

_exptl_crystal_description          block
_exptl_crystal_colour               black

_exptl_crystal_size_max                  0.350
_exptl_crystal_size_mid                  0.250
_exptl_crystal_size_min                  0.100
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.626
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                       988
_exptl_absorpt_coefficient_mu            0.567
_exptl_crystal_density_meas_temp     ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type      multi-scan
_exptl_absorpt_process_details      '(Spek, 2003)'
_exptl_absorpt_correction_T_min          0.898
_exptl_absorpt_correction_T_max          0.950

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

# 7. EXPERIMENTAL DATA

_exptl_special_details              
; ?
;
_diffrn_ambient_temperature            150
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_probe              'x-ray'
_diffrn_radiation_type               'MoK\a'
_diffrn_radiation_source             'Rotating Anode' 
_diffrn_radiation_monochromator      'graphite' 

_diffrn_measurement_device_type      'Nonius KappaCCD area detector'
_diffrn_measurement_method           'φ scans and ω scans with κ offset'
_diffrn_detector_area_resol_mean          18.4

_diffrn_standards_number             0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time      ?
_diffrn_standards_decay_%            ?

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                43390
_diffrn_reflns_av_R_equivalents       0.0455
_diffrn_reflns_av_sigmaI/netI         0.0374
_diffrn_reflns_limit_h_min             -14
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min             -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min             -20
_diffrn_reflns_limit_l_max              20
_diffrn_reflns_theta_min              1.31
_diffrn_reflns_theta_max             27.44
_diffrn_reflns_theta_full            27.44
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process    
; ?
;

# number of unique reflections
_reflns_number_total                    9124
# number of reflections > n sig(I)
_reflns_number_gt                       7824
_reflns_threshold_expression         I>2σ(I)  

_computing_data_collection           'Collect (Nonius, 1998)'
_computing_cell_refinement           'Denzo (Otwinowski & Minor, 1997)'
_computing_data_reduction            'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_solution        'SHELXS86 (Sheldrick, 1986)'
_computing_structure_refinement      'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics        'PLATON (Spek, 2003)'
_computing_publication_material      'PLATON (Spek, 2003)' 


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

# 8. REFINEMENT DATA

_refine_special_details             
;
 Refinement on F^2 for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses 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
 observed criterion of F^2 > 2sigma(F^2) is used only
 for calculating -R-factor-obs 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        
'w=1/[σ²(Fₒ²)+(0.025P)²+0.75P] where P=(Fₒ²+2Fc²)/3'

_atom_sites_solution_primary        'direct'
_atom_sites_solution_secondary      'difmap'
_atom_sites_solution_hydrogens      'geom'


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment       'mixed'

_refine_ls_extinction_method         'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack      .
_refine_ls_number_reflns                  9124
_refine_ls_number_parameters               544
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.0370
_refine_ls_R_factor_gt                  0.0271
_refine_ls_wR_factor_ref                0.0631
_refine_ls_wR_factor_gt                 0.0602
_refine_ls_goodness_of_fit_ref           1.032
_refine_ls_restrained_S_all              1.032
_refine_ls_shift/su_max                  0.002
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 0.412
_refine_diff_density_min                -0.671
_refine_diff_density_rms                 0.061

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT 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           
_atom_site_calc_flag                
_atom_site_refinement_flags         
Ru1 Ru Uani 0.79146(1) 0.72547(1) 0.22118(1) 1.000 0.0146(1) . .                
N1 N Uani 0.66304(13) 0.60763(12) 0.25255(9) 1.000 0.0172(4) . .                
N7 N Uani 0.62006(13) 0.56329(12) 0.10089(9) 1.000 0.0203(5) . .                
N8 N Uani 0.70893(13) 0.64163(12) 0.10599(9) 1.000 0.0168(4) . .                
N21 N Uani 0.91193(13) 0.82970(12) 0.17107(9) 1.000 0.0171(4) . .               
N27 N Uani 1.03405(13) 0.67396(12) 0.17889(9) 1.000 0.0203(4) . .               
N28 N Uani 0.94775(13) 0.63570(12) 0.21787(9) 1.000 0.0169(4) . .               
N41 N Uani 0.65578(12) 0.83732(11) 0.23111(9) 1.000 0.0167(4) . .               
N47 N Uani 0.78730(13) 0.89712(12) 0.36427(9) 1.000 0.0214(5) . .               
N48 N Uani 0.84929(13) 0.81673(12) 0.33844(9) 1.000 0.0170(4) . .               
C2 C Uani 0.59285(15) 0.54446(15) 0.18223(11) 1.000 0.0194(5) . .               
C3 C Uani 0.50079(17) 0.46102(15) 0.18791(12) 1.000 0.0244(6) . .               
C4 C Uani 0.47871(18) 0.44081(16) 0.26865(13) 1.000 0.0291(6) . .               
C5 C Uani 0.54706(18) 0.50560(17) 0.34017(12) 1.000 0.0291(6) . .               
C6 C Uani 0.63759(17) 0.58882(16) 0.33025(12) 1.000 0.0235(6) . .               
C9 C Uani 0.74283(15) 0.66046(14) 0.02332(10) 1.000 0.0178(5) . .               
C10 C Uani 0.80139(16) 0.57883(15) -0.02152(11) 1.000 0.0225(5) . .             
C11 C Uani 0.83450(18) 0.60541(17) -0.09902(12) 1.000 0.0293(6) . .             
C12 C Uani 0.80657(19) 0.70577(18) -0.13155(13) 1.000 0.0319(6) . .             
C13 C Uani 0.74565(19) 0.78322(17) -0.08682(13) 1.000 0.0302(6) . .             
C14 C Uani 0.71561(17) 0.76190(15) -0.00797(12) 1.000 0.0241(6) . .             
C15 C Uani 0.8274(2) 0.46655(16) 0.00966(13) 1.000 0.0321(6) . .                
C22 C Uani 1.01452(16) 0.77955(15) 0.15189(11) 1.000 0.0197(5) . .              
C23 C Uani 1.10283(17) 0.83086(16) 0.11064(13) 1.000 0.0270(6) . .              
C24 C Uani 1.08791(18) 0.93981(17) 0.09150(13) 1.000 0.0304(6) . .              
C25 C Uani 0.98698(18) 0.99329(17) 0.11375(13) 1.000 0.0295(6) . .              
C26 C Uani 0.89942(17) 0.93572(15) 0.15194(12) 1.000 0.0231(5) . .              
C29 C Uani 0.98156(16) 0.53610(14) 0.25729(11) 1.000 0.0191(5) . .              
C30 C Uani 1.10519(17) 0.52921(16) 0.30090(12) 1.000 0.0241(6) . .              
C31 C Uani 1.12694(19) 0.43000(18) 0.33828(12) 1.000 0.0317(6) . .              
C32 C Uani 1.0352(2) 0.34177(18) 0.33124(13) 1.000 0.0345(7) . .                
C33 C Uani 0.9159(2) 0.34938(17) 0.28696(13) 1.000 0.0315(6) . .                
C34 C Uani 0.88833(17) 0.44808(15) 0.25086(12) 1.000 0.0234(6) . .              
C35 C Uani 1.21194(18) 0.62043(18) 0.31155(13) 1.000 0.0323(6) . .              
C42 C Uani 0.67698(16) 0.90661(15) 0.30657(11) 1.000 0.0200(5) . .              
C43 C Uani 0.59526(18) 0.98517(16) 0.32726(13) 1.000 0.0300(6) . .              
C44 C Uani 0.48899(18) 0.99583(18) 0.26842(13) 1.000 0.0328(7) . .              
C45 C Uani 0.46747(18) 0.92707(17) 0.19168(13) 1.000 0.0282(6) . .              
C46 C Uani 0.55098(16) 0.84804(16) 0.17513(12) 1.000 0.0230(5) . .              
C49 C Uani 0.96551(16) 0.80682(16) 0.39598(11) 1.000 0.0204(5) . .              
C50 C Uani 1.06052(17) 0.89609(16) 0.41369(12) 1.000 0.0264(6) . .              
C51 C Uani 1.17011(18) 0.87672(19) 0.46819(13) 1.000 0.0352(7) . .              
C52 C Uani 1.18248(19) 0.7777(2) 0.50529(13) 1.000 0.0376(7) . .                
C53 C Uani 1.08631(19) 0.69230(19) 0.48718(12) 1.000 0.0326(7) . .              
C54 C Uani 0.97769(17) 0.70607(16) 0.43122(11) 1.000 0.0245(6) . .              
C55 C Uani 1.0508(2) 1.00714(18) 0.37657(14) 1.000 0.0363(7) . .                
P1 P Uani 0.39600(4) 0.22943(4) 0.45070(3) 1.000 0.0240(2) . .                  
F11 F Uani 0.31608(11) 0.22135(10) 0.35552(7) 1.000 0.0379(4) . .               
F12 F Uani 0.40026(11) 0.36486(9) 0.45756(8) 1.000 0.0373(4) . .                
F13 F Uani 0.26824(11) 0.22837(11) 0.48914(8) 1.000 0.0431(4) . .               
F14 F Uani 0.38970(14) 0.09510(10) 0.44312(9) 1.000 0.0500(5) . .               
F15 F Uani 0.52148(11) 0.23295(12) 0.41013(9) 1.000 0.0479(5) . .               
F16 F Uani 0.47512(13) 0.23893(12) 0.54500(8) 1.000 0.0525(5) . .               
P2 P Uani 0.67452(5) 0.16942(4) 0.08045(3) 1.000 0.0265(2) . .                  
F21 F Uani 0.71013(12) 0.12219(10) 0.17176(8) 1.000 0.0400(4) . .               
F22 F Uani 0.69382(11) 0.04796(10) 0.03245(8) 1.000 0.0418(4) . .               
F23 F Uani 0.82014(10) 0.20679(10) 0.08224(8) 1.000 0.0364(4) . .               
F24 F Uani 0.65835(12) 0.29050(10) 0.12746(8) 1.000 0.0422(4) . .               
F25 F Uani 0.64162(12) 0.21588(10) -0.01157(8) 1.000 0.0429(4) . .              
F26 F Uani 0.53078(11) 0.13116(11) 0.07754(10) 1.000 0.0517(5) . .              
H3 H Uiso 0.45480 0.41950 0.13870 1.000 0.0290 calc R                           
H4 H Uiso 0.41850 0.38420 0.27470 1.000 0.0350 calc R                           
H5 H Uiso 0.53250 0.49350 0.39480 1.000 0.0350 calc R                           
H6 H Uiso 0.68200 0.63290 0.37880 1.000 0.0280 calc R                           
H11 H Uiso 0.87650 0.55430 -0.12970 1.000 0.0350 calc R                         
H12 H Uiso 0.82900 0.72080 -0.18370 1.000 0.0380 calc R                         
H13 H Uiso 0.72470 0.84960 -0.10940 1.000 0.0360 calc R                         
H14 H Uiso 0.67750 0.81510 0.02370 1.000 0.0290 calc R                          
H15A H Uiso 0.86770 0.47820 0.06880 1.000 0.0480 calc R                         
H15B H Uiso 0.88140 0.42930 -0.02440 1.000 0.0480 calc R                        
H15C H Uiso 0.74970 0.42050 0.00450 1.000 0.0480 calc R                         
H23 H Uiso 1.17010 0.79300 0.09630 1.000 0.0320 calc R                          
H24 H Uiso 1.14540 0.97680 0.06390 1.000 0.0360 calc R                          
H25 H Uiso 0.97770 1.06760 0.10320 1.000 0.0350 calc R                          
H26 H Uiso 0.83000 0.97150 0.16470 1.000 0.0280 calc R                          
H31 H Uiso 1.20630 0.42310 0.36910 1.000 0.0380 calc R                          
H32 H Uiso 1.05400 0.27670 0.35650 1.000 0.0410 calc R                          
H33 H Uiso 0.85460 0.28930 0.28130 1.000 0.0380 calc R                          
H34 H Uiso 0.80760 0.45510 0.22240 1.000 0.0280 calc R                          
H35A H Uiso 1.27320 0.61090 0.36070 1.000 0.0490 calc R                         
H35B H Uiso 1.18010 0.69310 0.31970 1.000 0.0490 calc R                         
H35C H Uiso 1.25040 0.61530 0.26100 1.000 0.0490 calc R                         
H43 H Uiso 0.61170 1.03010 0.38000 1.000 0.0360 calc R                          
H44 H Uiso 0.43310 1.04850 0.28050 1.000 0.0390 calc R                          
H45 H Uiso 0.39700 0.93350 0.15090 1.000 0.0340 calc R                          
H46 H Uiso 0.53390 0.80080 0.12350 1.000 0.0280 calc R                          
H51 H Uiso 1.23690 0.93240 0.47980 1.000 0.0420 calc R                          
H52 H Uiso 1.25580 0.76850 0.54260 1.000 0.0450 calc R                          
H53 H Uiso 1.09450 0.62580 0.51250 1.000 0.0390 calc R                          
H54 H Uiso 0.91340 0.64810 0.41740 1.000 0.0290 calc R                          
H55A H Uiso 1.01480 0.99340 0.31660 1.000 0.0540 calc R                         
H55B H Uiso 1.13300 1.04580 0.38300 1.000 0.0540 calc R                         
H55C H Uiso 0.99840 1.05280 0.40640 1.000 0.0540 calc R                         


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

# 10. MOLECULAR GEOMETRY

_geom_special_details               
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's 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     N1       2.0651(15)                     .       .                   yes
 Ru1     N8       2.0278(14)                     .       .                   yes
 Ru1     N21      2.0500(15)                     .       .                   yes
 Ru1     N28      2.0695(15)                     .       .                   yes
 Ru1     N41      2.0665(14)                     .       .                   yes
 Ru1     N48      2.0379(14)                     .       .                   yes
 P1      F15      1.5950(13)                     .       .                   yes
 P1      F16      1.5875(14)                     .       .                   yes
 P1      F13      1.5997(13)                     .       .                   yes
 P1      F11      1.6038(12)                     .       .                   yes
 P1      F12      1.6077(12)                     .       .                   yes
 P1      F14      1.5932(13)                     .       .                   yes
 P2      F21      1.6070(13)                     .       .                   yes
 P2      F26      1.5837(14)                     .       .                   yes
 P2      F23      1.6039(13)                     .       .                   yes
 P2      F24      1.5923(13)                     .       .                   yes
 P2      F22      1.6112(13)                     .       .                   yes
 P2      F25      1.6098(13)                     .       .                   yes
 N1      C6         1.344(2)                     .       .                   yes
 N1      C2         1.366(2)                     .       .                   yes
 N7      N8         1.282(2)                     .       .                   yes
 N7      C2         1.406(2)                     .       .                   yes
 N8      C9         1.453(2)                     .       .                   yes
 N21     C22        1.360(2)                     .       .                   yes
 N21     C26        1.343(2)                     .       .                   yes
 N27     C22        1.392(2)                     .       .                   yes
 N27     N28        1.285(2)                     .       .                   yes
 N28     C29        1.442(2)                     .       .                   yes
 N41     C42        1.361(2)                     .       .                   yes
 N41     C46        1.345(2)                     .       .                   yes
 N47     N48        1.280(2)                     .       .                   yes
 N47     C42        1.401(2)                     .       .                   yes
 N48     C49        1.449(2)                     .       .                   yes
 C2      C3         1.381(3)                     .       .                   no 
 C3      C4         1.383(3)                     .       .                   no 
 C4      C5         1.379(3)                     .       .                   no 
 C5      C6         1.387(3)                     .       .                   no 
 C9      C14        1.388(2)                     .       .                   no 
 C9      C10        1.396(2)                     .       .                   no 
 C10     C11        1.396(3)                     .       .                   no 
 C10     C15        1.506(3)                     .       .                   no 
 C11     C12        1.386(3)                     .       .                   no 
 C12     C13        1.377(3)                     .       .                   no 
 C13     C14        1.387(3)                     .       .                   no 
 C22     C23        1.387(3)                     .       .                   no 
 C23     C24        1.381(3)                     .       .                   no 
 C24     C25        1.379(3)                     .       .                   no 
 C25     C26        1.386(3)                     .       .                   no 
 C29     C30        1.415(3)                     .       .                   no 
 C29     C34        1.391(3)                     .       .                   no 
 C30     C35        1.509(3)                     .       .                   no 
 C30     C31        1.396(3)                     .       .                   no 
 C31     C32        1.381(3)                     .       .                   no 
 C32     C33        1.380(3)                     .       .                   no 
 C33     C34        1.393(3)                     .       .                   no 
 C42     C43        1.385(3)                     .       .                   no 
 C43     C44        1.381(3)                     .       .                   no 
 C44     C45        1.374(3)                     .       .                   no 
 C45     C46        1.386(3)                     .       .                   no 
 C49     C50        1.403(3)                     .       .                   no 
 C49     C54        1.384(3)                     .       .                   no 
 C50     C51        1.398(3)                     .       .                   no 
 C50     C55        1.509(3)                     .       .                   no 
 C51     C52        1.380(3)                     .       .                   no 
 C52     C53        1.380(3)                     .       .                   no 
 C53     C54        1.384(3)                     .       .                   no 
 C3      H3           0.9300                     .       .                   no 
 C4      H4           0.9300                     .       .                   no 
 C5      H5           0.9300                     .       .                   no 
 C6      H6           0.9300                     .       .                   no 
 C11     H11          0.9300                     .       .                   no 
 C12     H12          0.9300                     .       .                   no 
 C13     H13          0.9300                     .       .                   no 
 C14     H14          0.9300                     .       .                   no 
 C15     H15A         0.9600                     .       .                   no 
 C15     H15B         0.9600                     .       .                   no 
 C15     H15C         0.9600                     .       .                   no 
 C23     H23          0.9300                     .       .                   no 
 C24     H24          0.9300                     .       .                   no 
 C25     H25          0.9300                     .       .                   no 
 C26     H26          0.9300                     .       .                   no 
 C31     H31          0.9300                     .       .                   no 
 C32     H32          0.9300                     .       .                   no 
 C33     H33          0.9300                     .       .                   no 
 C34     H34          0.9300                     .       .                   no 
 C35     H35A         0.9600                     .       .                   no 
 C35     H35B         0.9600                     .       .                   no 
 C35     H35C         0.9600                     .       .                   no 
 C43     H43          0.9300                     .       .                   no 
 C44     H44          0.9300                     .       .                   no 
 C45     H45          0.9300                     .       .                   no 
 C46     H46          0.9300                     .       .                   no 
 C51     H51          0.9300                     .       .                   no 
 C52     H52          0.9300                     .       .                   no 
 C53     H53          0.9300                     .       .                   no 
 C54     H54          0.9300                     .       .                   no 
 C55     H55B         0.9600                     .       .                   no 
 C55     H55C         0.9600                     .       .                   no 
 C55     H55A         0.9600                     .       .                   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               
 N1      Ru1     N8         76.08(6)             .       .       .           yes
 N1      Ru1     N21       171.11(6)             .       .       .           yes
 N1      Ru1     N28       102.28(6)             .       .       .           yes
 N1      Ru1     N41        85.51(6)             .       .       .           yes
 N1      Ru1     N48       100.02(6)             .       .       .           yes
 N8      Ru1     N21        95.11(6)             .       .       .           yes
 N8      Ru1     N28        90.04(6)             .       .       .           yes
 N8      Ru1     N41        96.57(6)             .       .       .           yes
 N8      Ru1     N48       171.73(6)             .       .       .           yes
 N21     Ru1     N28        76.18(6)             .       .       .           yes
 N21     Ru1     N41        96.85(6)             .       .       .           yes
 N21     Ru1     N48        88.88(6)             .       .       .           yes
 N28     Ru1     N41       170.84(6)             .       .       .           yes
 N28     Ru1     N48        97.95(6)             .       .       .           yes
 N41     Ru1     N48        75.73(6)             .       .       .           yes
 F11     P1      F16       179.36(8)             .       .       .           yes
 F12     P1      F13        88.80(7)             .       .       .           yes
 F12     P1      F14       179.15(8)             .       .       .           yes
 F12     P1      F15        90.06(7)             .       .       .           yes
 F12     P1      F16        89.68(7)             .       .       .           yes
 F13     P1      F14        90.69(8)             .       .       .           yes
 F13     P1      F15       178.16(8)             .       .       .           yes
 F13     P1      F16        90.36(7)             .       .       .           yes
 F14     P1      F15        90.44(8)             .       .       .           yes
 F14     P1      F16        91.00(8)             .       .       .           yes
 F15     P1      F16        91.07(7)             .       .       .           yes
 F11     P1      F12        89.67(7)             .       .       .           yes
 F11     P1      F13        89.61(7)             .       .       .           yes
 F11     P1      F14        89.64(7)             .       .       .           yes
 F11     P1      F15        88.95(7)             .       .       .           yes
 F22     P2      F23        89.03(7)             .       .       .           yes
 F22     P2      F24       178.74(7)             .       .       .           yes
 F22     P2      F25        89.57(7)             .       .       .           yes
 F22     P2      F26        90.19(7)             .       .       .           yes
 F23     P2      F24        89.75(7)             .       .       .           yes
 F23     P2      F25        89.18(7)             .       .       .           yes
 F23     P2      F26       179.16(8)             .       .       .           yes
 F24     P2      F25        90.12(7)             .       .       .           yes
 F24     P2      F26        91.03(7)             .       .       .           yes
 F25     P2      F26        90.50(8)             .       .       .           yes
 F21     P2      F24        90.59(7)             .       .       .           yes
 F21     P2      F22        89.71(7)             .       .       .           yes
 F21     P2      F23        89.82(7)             .       .       .           yes
 F21     P2      F25       178.77(8)             .       .       .           yes
 F21     P2      F26        90.50(8)             .       .       .           yes
 Ru1     N1      C6       129.27(12)             .       .       .           yes
 Ru1     N1      C2       113.08(11)             .       .       .           yes
 C2      N1      C6       117.60(15)             .       .       .           yes
 N8      N7      C2       112.03(14)             .       .       .           yes
 Ru1     N8      N7       121.03(11)             .       .       .           yes
 Ru1     N8      C9       125.43(11)             .       .       .           yes
 N7      N8      C9       113.53(13)             .       .       .           yes
 C22     N21     C26      117.74(15)             .       .       .           yes
 Ru1     N21     C22      113.27(11)             .       .       .           yes
 Ru1     N21     C26      128.92(12)             .       .       .           yes
 N28     N27     C22      113.52(14)             .       .       .           yes
 Ru1     N28     N27      118.06(11)             .       .       .           yes
 Ru1     N28     C29      130.08(11)             .       .       .           yes
 N27     N28     C29      111.77(14)             .       .       .           yes
 Ru1     N41     C46      129.08(12)             .       .       .           yes
 C42     N41     C46      117.38(15)             .       .       .           yes
 Ru1     N41     C42      113.52(11)             .       .       .           yes
 N48     N47     C42      112.45(14)             .       .       .           yes
 Ru1     N48     N47      120.67(11)             .       .       .           yes
 Ru1     N48     C49      125.50(11)             .       .       .           yes
 N47     N48     C49      113.58(14)             .       .       .           yes
 N7      C2      C3       119.18(16)             .       .       .           yes
 N1      C2      C3       123.07(16)             .       .       .           yes
 N1      C2      N7       117.71(15)             .       .       .           yes
 C2      C3      C4       118.34(17)             .       .       .           no 
 C3      C4      C5       119.22(18)             .       .       .           no 
 C4      C5      C6       119.74(18)             .       .       .           no 
 N1      C6      C5       121.99(17)             .       .       .           yes
 N8      C9      C10      120.31(15)             .       .       .           yes
 C10     C9      C14      122.19(16)             .       .       .           no 
 N8      C9      C14      117.50(15)             .       .       .           yes
 C9      C10     C11      116.53(16)             .       .       .           no 
 C9      C10     C15      123.03(16)             .       .       .           no 
 C11     C10     C15      120.44(17)             .       .       .           no 
 C10     C11     C12      121.88(18)             .       .       .           no 
 C11     C12     C13      120.10(19)             .       .       .           no 
 C12     C13     C14      119.74(19)             .       .       .           no 
 C9      C14     C13      119.48(17)             .       .       .           no 
 N21     C22     C23      123.12(17)             .       .       .           yes
 N21     C22     N27      117.88(15)             .       .       .           yes
 N27     C22     C23      118.92(16)             .       .       .           yes
 C22     C23     C24      118.05(17)             .       .       .           no 
 C23     C24     C25      119.36(18)             .       .       .           no 
 C24     C25     C26      119.71(18)             .       .       .           no 
 N21     C26     C25      121.93(17)             .       .       .           yes
 N28     C29     C34      117.50(15)             .       .       .           yes
 N28     C29     C30      120.79(15)             .       .       .           yes
 C30     C29     C34      121.71(16)             .       .       .           no 
 C31     C30     C35      118.55(17)             .       .       .           no 
 C29     C30     C31      116.02(17)             .       .       .           no 
 C29     C30     C35      125.41(17)             .       .       .           no 
 C30     C31     C32      122.52(19)             .       .       .           no 
 C31     C32     C33        120.5(2)             .       .       .           no 
 C32     C33     C34      119.20(19)             .       .       .           no 
 C29     C34     C33      120.02(18)             .       .       .           no 
 N47     C42     C43      119.78(16)             .       .       .           yes
 N41     C42     N47      117.48(15)             .       .       .           yes
 N41     C42     C43      122.74(16)             .       .       .           yes
 C42     C43     C44      118.97(18)             .       .       .           no 
 C43     C44     C45      118.71(19)             .       .       .           no 
 C44     C45     C46      119.90(18)             .       .       .           no 
 N41     C46     C45      122.29(17)             .       .       .           yes
 C50     C49     C54      122.46(17)             .       .       .           no 
 N48     C49     C50      120.57(16)             .       .       .           yes
 N48     C49     C54      116.97(16)             .       .       .           yes
 C49     C50     C51      115.98(18)             .       .       .           no 
 C49     C50     C55      124.03(17)             .       .       .           no 
 C51     C50     C55      119.98(18)             .       .       .           no 
 C50     C51     C52      122.17(19)             .       .       .           no 
 C51     C52     C53      120.15(19)             .       .       .           no 
 C52     C53     C54        119.8(2)             .       .       .           no 
 C49     C54     C53      119.44(18)             .       .       .           no 
 C4      C3      H3           121.00             .       .       .           no 
 C2      C3      H3           121.00             .       .       .           no 
 C3      C4      H4           120.00             .       .       .           no 
 C5      C4      H4           120.00             .       .       .           no 
 C4      C5      H5           120.00             .       .       .           no 
 C6      C5      H5           120.00             .       .       .           no 
 C5      C6      H6           119.00             .       .       .           no 
 N1      C6      H6           119.00             .       .       .           no 
 C12     C11     H11          119.00             .       .       .           no 
 C10     C11     H11          119.00             .       .       .           no 
 C13     C12     H12          120.00             .       .       .           no 
 C11     C12     H12          120.00             .       .       .           no 
 C12     C13     H13          120.00             .       .       .           no 
 C14     C13     H13          120.00             .       .       .           no 
 C13     C14     H14          120.00             .       .       .           no 
 C9      C14     H14          120.00             .       .       .           no 
 C10     C15     H15B         110.00             .       .       .           no 
 C10     C15     H15A         109.00             .       .       .           no 
 H15A    C15     H15B         109.00             .       .       .           no 
 H15A    C15     H15C         109.00             .       .       .           no 
 C10     C15     H15C         109.00             .       .       .           no 
 H15B    C15     H15C         109.00             .       .       .           no 
 C24     C23     H23          121.00             .       .       .           no 
 C22     C23     H23          121.00             .       .       .           no 
 C23     C24     H24          120.00             .       .       .           no 
 C25     C24     H24          120.00             .       .       .           no 
 C24     C25     H25          120.00             .       .       .           no 
 C26     C25     H25          120.00             .       .       .           no 
 C25     C26     H26          119.00             .       .       .           no 
 N21     C26     H26          119.00             .       .       .           no 
 C30     C31     H31          119.00             .       .       .           no 
 C32     C31     H31          119.00             .       .       .           no 
 C31     C32     H32          120.00             .       .       .           no 
 C33     C32     H32          120.00             .       .       .           no 
 C32     C33     H33          120.00             .       .       .           no 
 C34     C33     H33          120.00             .       .       .           no 
 C33     C34     H34          120.00             .       .       .           no 
 C29     C34     H34          120.00             .       .       .           no 
 H35A    C35     H35B         109.00             .       .       .           no 
 C30     C35     H35A         109.00             .       .       .           no 
 C30     C35     H35B         109.00             .       .       .           no 
 C30     C35     H35C         109.00             .       .       .           no 
 H35A    C35     H35C         109.00             .       .       .           no 
 H35B    C35     H35C         110.00             .       .       .           no 
 C42     C43     H43          121.00             .       .       .           no 
 C44     C43     H43          121.00             .       .       .           no 
 C45     C44     H44          121.00             .       .       .           no 
 C43     C44     H44          121.00             .       .       .           no 
 C46     C45     H45          120.00             .       .       .           no 
 C44     C45     H45          120.00             .       .       .           no 
 N41     C46     H46          119.00             .       .       .           no 
 C45     C46     H46          119.00             .       .       .           no 
 C50     C51     H51          119.00             .       .       .           no 
 C52     C51     H51          119.00             .       .       .           no 
 C53     C52     H52          120.00             .       .       .           no 
 C51     C52     H52          120.00             .       .       .           no 
 C52     C53     H53          120.00             .       .       .           no 
 C54     C53     H53          120.00             .       .       .           no 
 C53     C54     H54          120.00             .       .       .           no 
 C49     C54     H54          120.00             .       .       .           no 
 H55B    C55     H55C         110.00             .       .       .           no 
 C50     C55     H55A         110.00             .       .       .           no 
 C50     C55     H55B         109.00             .       .       .           no 
 C50     C55     H55C         109.00             .       .       .           no 
 H55A    C55     H55B         109.00             .       .       .           no 
 H55A    C55     H55C         109.00             .       .       .           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             
 N8      Ru1     N1      C2        -2.54(12)     .       .       .       .   no 
 N8      Ru1     N1      C6      -179.88(17)     .       .       .       .   no 
 N28     Ru1     N1      C2       -89.49(12)     .       .       .       .   no 
 N28     Ru1     N1      C6        93.17(16)     .       .       .       .   no 
 N41     Ru1     N1      C2        95.38(12)     .       .       .       .   no 
 N41     Ru1     N1      C6       -81.96(16)     .       .       .       .   no 
 N48     Ru1     N1      C2       170.01(12)     .       .       .       .   no 
 N48     Ru1     N1      C6        -7.33(16)     .       .       .       .   no 
 N1      Ru1     N8      N7         2.16(12)     .       .       .       .   no 
 N1      Ru1     N8      C9      -176.75(14)     .       .       .       .   no 
 N21     Ru1     N8      N7      -179.07(13)     .       .       .       .   no 
 N21     Ru1     N8      C9         2.03(14)     .       .       .       .   no 
 N28     Ru1     N8      N7       104.80(13)     .       .       .       .   no 
 N28     Ru1     N8      C9       -74.10(13)     .       .       .       .   no 
 N41     Ru1     N8      N7       -81.55(13)     .       .       .       .   no 
 N41     Ru1     N8      C9        99.55(13)     .       .       .       .   no 
 N8      Ru1     N21     C22      -79.90(12)     .       .       .       .   no 
 N8      Ru1     N21     C26       96.81(15)     .       .       .       .   no 
 N28     Ru1     N21     C22        8.88(11)     .       .       .       .   no 
 N28     Ru1     N21     C26     -174.41(16)     .       .       .       .   no 
 N41     Ru1     N21     C22     -177.17(12)     .       .       .       .   no 
 N41     Ru1     N21     C26       -0.46(16)     .       .       .       .   no 
 N48     Ru1     N21     C22      107.35(12)     .       .       .       .   no 
 N48     Ru1     N21     C26      -75.94(15)     .       .       .       .   no 
 N1      Ru1     N28     N27      162.26(12)     .       .       .       .   no 
 N1      Ru1     N28     C29      -21.54(15)     .       .       .       .   no 
 N8      Ru1     N28     N27       86.50(12)     .       .       .       .   no 
 N8      Ru1     N28     C29      -97.29(14)     .       .       .       .   no 
 N21     Ru1     N28     N27       -8.75(12)     .       .       .       .   no 
 N21     Ru1     N28     C29      167.46(15)     .       .       .       .   no 
 N48     Ru1     N28     N27      -95.61(12)     .       .       .       .   no 
 N48     Ru1     N28     C29       80.60(15)     .       .       .       .   no 
 N1      Ru1     N41     C42      101.06(12)     .       .       .       .   no 
 N1      Ru1     N41     C46      -77.18(15)     .       .       .       .   no 
 N8      Ru1     N41     C42      176.46(12)     .       .       .       .   no 
 N8      Ru1     N41     C46       -1.77(15)     .       .       .       .   no 
 N21     Ru1     N41     C42      -87.56(12)     .       .       .       .   no 
 N21     Ru1     N41     C46       94.21(15)     .       .       .       .   no 
 N48     Ru1     N41     C42       -0.48(11)     .       .       .       .   no 
 N48     Ru1     N41     C46     -178.72(16)     .       .       .       .   no 
 N1      Ru1     N48     N47      -84.80(13)     .       .       .       .   no 
 N1      Ru1     N48     C49      101.38(14)     .       .       .       .   no 
 N21     Ru1     N48     N47       95.27(13)     .       .       .       .   no 
 N21     Ru1     N48     C49      -78.56(14)     .       .       .       .   no 
 N28     Ru1     N48     N47      171.15(13)     .       .       .       .   no 
 N28     Ru1     N48     C49       -2.67(14)     .       .       .       .   no 
 N41     Ru1     N48     N47       -2.09(12)     .       .       .       .   no 
 N41     Ru1     N48     C49     -175.91(15)     .       .       .       .   no 
 Ru1     N1      C2      N7         2.88(19)     .       .       .       .   no 
 Ru1     N1      C2      C3      -179.66(14)     .       .       .       .   no 
 C6      N1      C2      N7      -179.45(15)     .       .       .       .   no 
 C6      N1      C2      C3          -2.0(3)     .       .       .       .   no 
 Ru1     N1      C6      C5       179.74(14)     .       .       .       .   no 
 C2      N1      C6      C5           2.5(3)     .       .       .       .   no 
 C2      N7      N8      Ru1       -1.23(19)     .       .       .       .   no 
 C2      N7      N8      C9       177.80(14)     .       .       .       .   no 
 N8      N7      C2      N1          -1.2(2)     .       .       .       .   no 
 N8      N7      C2      C3      -178.75(16)     .       .       .       .   no 
 Ru1     N8      C9      C10      110.43(16)     .       .       .       .   no 
 Ru1     N8      C9      C14      -69.09(19)     .       .       .       .   no 
 N7      N8      C9      C10        -68.6(2)     .       .       .       .   no 
 N7      N8      C9      C14      111.94(18)     .       .       .       .   no 
 Ru1     N21     C22     N27       -8.83(19)     .       .       .       .   no 
 Ru1     N21     C22     C23      174.32(14)     .       .       .       .   no 
 C26     N21     C22     N27      174.06(15)     .       .       .       .   no 
 C26     N21     C22     C23         -2.8(3)     .       .       .       .   no 
 Ru1     N21     C26     C25     -176.43(14)     .       .       .       .   no 
 C22     N21     C26     C25          0.2(3)     .       .       .       .   no 
 C22     N27     N28     Ru1        6.60(18)     .       .       .       .   no 
 C22     N27     N28     C29     -170.27(14)     .       .       .       .   no 
 N28     N27     C22     N21          1.6(2)     .       .       .       .   no 
 N28     N27     C22     C23      178.61(16)     .       .       .       .   no 
 Ru1     N28     C29     C30     -134.81(15)     .       .       .       .   no 
 Ru1     N28     C29     C34         45.1(2)     .       .       .       .   no 
 N27     N28     C29     C30         41.6(2)     .       .       .       .   no 
 N27     N28     C29     C34     -138.56(16)     .       .       .       .   no 
 Ru1     N41     C42     N47        2.75(19)     .       .       .       .   no 
 Ru1     N41     C42     C43     -177.85(14)     .       .       .       .   no 
 C46     N41     C42     N47     -178.79(15)     .       .       .       .   no 
 C46     N41     C42     C43          0.6(3)     .       .       .       .   no 
 Ru1     N41     C46     C45      179.13(14)     .       .       .       .   no 
 C42     N41     C46     C45          1.0(3)     .       .       .       .   no 
 C42     N47     N48     Ru1        4.05(19)     .       .       .       .   no 
 C42     N47     N48     C49      178.57(14)     .       .       .       .   no 
 N48     N47     C42     N41         -4.4(2)     .       .       .       .   no 
 N48     N47     C42     C43      176.21(16)     .       .       .       .   no 
 Ru1     N48     C49     C50      113.13(17)     .       .       .       .   no 
 Ru1     N48     C49     C54      -66.37(19)     .       .       .       .   no 
 N47     N48     C49     C50        -61.1(2)     .       .       .       .   no 
 N47     N48     C49     C54      119.42(17)     .       .       .       .   no 
 N7      C2      C3      C4       177.54(16)     .       .       .       .   no 
 N1      C2      C3      C4           0.1(3)     .       .       .       .   no 
 C2      C3      C4      C5           1.3(3)     .       .       .       .   no 
 C3      C4      C5      C6          -0.8(3)     .       .       .       .   no 
 C4      C5      C6      N1          -1.2(3)     .       .       .       .   no 
 C14     C9      C10     C15     -177.66(17)     .       .       .       .   no 
 N8      C9      C14     C13     -179.64(16)     .       .       .       .   no 
 N8      C9      C10     C11     -177.91(16)     .       .       .       .   no 
 N8      C9      C10     C15          2.9(3)     .       .       .       .   no 
 C14     C9      C10     C11          1.6(3)     .       .       .       .   no 
 C10     C9      C14     C13          0.9(3)     .       .       .       .   no 
 C15     C10     C11     C12      176.91(19)     .       .       .       .   no 
 C9      C10     C11     C12         -2.4(3)     .       .       .       .   no 
 C10     C11     C12     C13          0.7(3)     .       .       .       .   no 
 C11     C12     C13     C14          1.9(3)     .       .       .       .   no 
 C12     C13     C14     C9          -2.6(3)     .       .       .       .   no 
 N21     C22     C23     C24          2.7(3)     .       .       .       .   no 
 N27     C22     C23     C24     -174.10(17)     .       .       .       .   no 
 C22     C23     C24     C25          0.0(3)     .       .       .       .   no 
 C23     C24     C25     C26         -2.5(3)     .       .       .       .   no 
 C24     C25     C26     N21          2.4(3)     .       .       .       .   no 
 C34     C29     C30     C35     -179.63(18)     .       .       .       .   no 
 N28     C29     C34     C33      179.36(17)     .       .       .       .   no 
 C34     C29     C30     C31         -1.2(3)     .       .       .       .   no 
 N28     C29     C30     C31      178.65(16)     .       .       .       .   no 
 N28     C29     C30     C35          0.2(3)     .       .       .       .   no 
 C30     C29     C34     C33         -0.8(3)     .       .       .       .   no 
 C35     C30     C31     C32     -179.45(18)     .       .       .       .   no 
 C29     C30     C31     C32          2.0(3)     .       .       .       .   no 
 C30     C31     C32     C33         -0.8(3)     .       .       .       .   no 
 C31     C32     C33     C34         -1.3(3)     .       .       .       .   no 
 C32     C33     C34     C29          2.0(3)     .       .       .       .   no 
 N41     C42     C43     C44         -1.4(3)     .       .       .       .   no 
 N47     C42     C43     C44      177.95(17)     .       .       .       .   no 
 C42     C43     C44     C45          0.7(3)     .       .       .       .   no 
 C43     C44     C45     C46          0.8(3)     .       .       .       .   no 
 C44     C45     C46     N41         -1.7(3)     .       .       .       .   no 
 C54     C49     C50     C51          1.1(3)     .       .       .       .   no 
 C54     C49     C50     C55     -180.00(19)     .       .       .       .   no 
 N48     C49     C50     C51     -178.36(16)     .       .       .       .   no 
 N48     C49     C50     C55          0.5(3)     .       .       .       .   no 
 N48     C49     C54     C53     -179.47(16)     .       .       .       .   no 
 C50     C49     C54     C53          1.0(3)     .       .       .       .   no 
 C49     C50     C51     C52         -2.6(3)     .       .       .       .   no 
 C55     C50     C51     C52      178.48(19)     .       .       .       .   no 
 C50     C51     C52     C53          1.9(3)     .       .       .       .   no 
 C51     C52     C53     C54          0.4(3)     .       .       .       .   no 
 C52     C53     C54     C49         -1.8(3)     .       .       .       .   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     H14          3.4800                     .       .                   no 
 Ru1     H34          3.2500                     .       .                   no 
 Ru1     H54          3.4200                     .       .                   no 
 F11     C31        3.338(2)                     .     1_455                 no 
 F12     C5         3.172(2)                     .       .                   no 
 F12     C5         3.359(2)                     .     2_666                 no 
 F13     N47      3.0113(19)                     .     2_666                 no 
 F13     C54        3.237(2)                     .     2_666                 no 
 F14     C43        3.360(3)                     .     1_545                 no 
 F14     C44        3.273(3)                     .     1_545                 no 
 F15     C43        3.316(2)                     .     1_545                 no 
 F15     C52        3.284(2)                     .     2_766                 no 
 F16     C6         3.152(2)                     .     2_666                 no 
 F21     C26        3.155(2)                     .     1_545                 no 
 F22     C26        3.148(2)                     .     1_545                 no 
 F22     C24        3.316(2)                     .     2_765                 no 
 F22     C25        3.360(2)                     .     1_545                 no 
 F23     C23        3.296(2)                     .     2_765                 no 
 F23     C25        3.259(2)                     .     1_545                 no 
 F24     C3         2.931(2)                     .       .                   no 
 F24     C2         3.228(2)                     .       .                   no 
 F24     C34        3.255(2)                     .       .                   no 
 F25     C45        3.178(2)                     .     2_665                 no 
 F25     C46        3.046(2)                     .     2_665                 no 
 F26     C13        3.249(2)                     .     2_665                 no 
 F26     C45        3.283(2)                     .     1_545                 no 
 F26     C14        3.125(2)                     .     2_665                 no 
 F11     H31          2.7600                     .     1_455                 no 
 F11     H44          2.7600                     .     1_545                 no 
 F11     H4           2.7100                     .       .                   no 
 F12     H5           2.4300                     .       .                   no 
 F12     H5           2.7100                     .     2_666                 no 
 F12     H31          2.5100                     .     1_455                 no 
 F13     H55B         2.7800                     .     1_445                 no 
 F13     H6           2.4900                     .     2_666                 no 
 F14     H44          2.7100                     .     1_545                 no 
 F14     H55B         2.7900                     .     1_445                 no 
 F14     H51          2.6400                     .     1_445                 no 
 F15     H52          2.4100                     .     2_766                 no 
 F15     H44          2.8500                     .     1_545                 no 
 F15     H43          2.7000                     .     1_545                 no 
 F16     H6           2.7100                     .     2_666                 no 
 F21     H26          2.2900                     .     1_545                 no 
 F21     H33          2.7300                     .       .                   no 
 F22     H24          2.5100                     .     2_765                 no 
 F22     H14          2.7600                     .     1_545                 no 
 F22     H26          2.6400                     .     1_545                 no 
 F23     H23          2.8500                     .     2_765                 no 
 F23     H25          2.4700                     .     1_545                 no 
 F24     H34          2.6300                     .       .                   no 
 F24     H3           2.7900                     .       .                   no 
 F25     H45          2.6500                     .     2_665                 no 
 F25     H46          2.3600                     .     2_665                 no 
 F25     H23          2.6200                     .     2_765                 no 
 F25     H15C         2.6100                     .       .                   no 
 F26     H14          2.7000                     .     2_665                 no 
 N1      N48        3.144(2)                     .       .                   no 
 N1      C34        3.199(2)                     .       .                   no 
 N1      N41        2.805(2)                     .       .                   no 
 N1      N7         2.372(2)                     .       .                   no 
 N1      N8         2.522(2)                     .       .                   no 
 N1      N28        3.220(2)                     .       .                   no 
 N7      C15        3.089(3)                     .       .                   no 
 N7      N1         2.372(2)                     .       .                   no 
 N8      N1         2.522(2)                     .       .                   no 
 N8      N21        3.009(2)                     .       .                   no 
 N8      N41        3.056(2)                     .       .                   no 
 N8      C2         2.230(2)                     .       .                   no 
 N8      N28        2.898(2)                     .       .                   no 
 N8      C46        3.293(2)                     .       .                   no 
 N21     C9         3.172(2)                     .       .                   no 
 N21     N8         3.009(2)                     .       .                   no 
 N21     C14        3.251(2)                     .       .                   no 
 N21     N28        2.542(2)                     .       .                   no 
 N21     N41        3.080(2)                     .       .                   no 
 N21     N27        2.358(2)                     .       .                   no 
 N21     N48        2.862(2)                     .       .                   no 
 N27     C35        2.771(2)                     .       .                   no 
 N27     N21        2.358(2)                     .       .                   no 
 N28     C54        3.360(2)                     .       .                   no 
 N28     N1         3.220(2)                     .       .                   no 
 N28     N8         2.898(2)                     .       .                   no 
 N28     N21        2.542(2)                     .       .                   no 
 N28     C22        2.240(2)                     .       .                   no 
 N28     C49        3.284(2)                     .       .                   no 
 N28     N48        3.099(2)                     .       .                   no 
 N41     N21        3.080(2)                     .       .                   no 
 N41     N47        2.361(2)                     .       .                   no 
 N41     N48        2.519(2)                     .       .                   no 
 N41     C26        3.298(2)                     .       .                   no 
 N41     N8         3.056(2)                     .       .                   no 
 N41     N1         2.805(2)                     .       .                   no 
 N47     C55        3.026(3)                     .       .                   no 
 N47     F13      3.0113(19)                     .     2_666                 no 
 N47     N41        2.361(2)                     .       .                   no 
 N48     C6         3.415(2)                     .       .                   no 
 N48     N21        2.862(2)                     .       .                   no 
 N48     C42        2.229(2)                     .       .                   no 
 N48     N1         3.144(2)                     .       .                   no 
 N48     N28        3.099(2)                     .       .                   no 
 N48     N41        2.519(2)                     .       .                   no 
 N1      H34          2.5400                     .       .                   no 
 N7      H15C         2.7800                     .       .                   no 
 N8      H46          2.8000                     .       .                   no 
 N8      H15A         2.7700                     .       .                   no 
 N21     H55A         2.8900                     .       .                   no 
 N27     H35B         2.5000                     .       .                   no 
 N27     H15B         2.9400                     .     2_765                 no 
 N27     H35C         2.6600                     .       .                   no 
 N28     H35B         2.7600                     .       .                   no 
 N28     H15A         2.8400                     .       .                   no 
 N41     H26          2.8000                     .       .                   no 
 N47     H55A         2.8900                     .       .                   no 
 N47     H55C         2.7900                     .       .                   no 
 N48     H55A         2.7600                     .       .                   no 
 N48     H6           2.9400                     .       .                   no 
 C2      F24        3.228(2)                     .       .                   no 
 C2      C34        3.518(3)                     .       .                   no 
 C3      F24        2.931(2)                     .       .                   no 
 C5      F12        3.359(2)                     .     2_666                 no 
 C5      F12        3.172(2)                     .       .                   no 
 C6      F16        3.152(2)                     .     2_666                 no 
 C9      C22        3.423(2)                     .       .                   no 
 C13     F26        3.249(2)                     .     2_665                 no 
 C14     F26        3.125(2)                     .     2_665                 no 
 C14     C26        3.379(3)                     .       .                   no 
 C14     N21        3.251(2)                     .       .                   no 
 C15     N7         3.089(3)                     .       .                   no 
 C22     C9         3.423(2)                     .       .                   no 
 C23     F23        3.296(2)                     .     2_765                 no 
 C24     F22        3.316(2)                     .     2_765                 no 
 C24     C25        3.416(3)                     .     2_775                 no 
 C25     F22        3.360(2)                     .     1_565                 no 
 C25     C24        3.416(3)                     .     2_775                 no 
 C25     F23        3.259(2)                     .     1_565                 no 
 C26     F21        3.155(2)                     .     1_565                 no 
 C26     C14        3.379(3)                     .       .                   no 
 C26     F22        3.148(2)                     .     1_565                 no 
 C29     C54        3.262(2)                     .       .                   no 
 C30     C53        3.412(3)                     .       .                   no 
 C30     C54        3.328(3)                     .       .                   no 
 C31     F11        3.338(2)                     .     1_655                 no 
 C32     C53        3.405(3)                     .     2_766                 no 
 C34     F24        3.255(2)                     .       .                   no 
 C34     N1         3.199(2)                     .       .                   no 
 C34     C2         3.518(3)                     .       .                   no 
 C35     C53        3.355(3)                     .       .                   no 
 C35     C54        3.551(3)                     .       .                   no 
 C35     N27        2.771(2)                     .       .                   no 
 C35     C52        3.506(3)                     .       .                   no 
 C43     F15        3.316(2)                     .     1_565                 no 
 C43     F14        3.360(3)                     .     1_565                 no 
 C44     F14        3.273(3)                     .     1_565                 no 
 C45     F25        3.178(2)                     .     2_665                 no 
 C45     F26        3.283(2)                     .     1_565                 no 
 C46     F25        3.046(2)                     .     2_665                 no 
 C52     C35        3.506(3)                     .       .                   no 
 C52     F15        3.284(2)                     .     2_766                 no 
 C53     C30        3.412(3)                     .       .                   no 
 C53     C35        3.355(3)                     .       .                   no 
 C53     C32        3.405(3)                     .     2_766                 no 
 C54     N28        3.360(2)                     .       .                   no 
 C54     C29        3.262(2)                     .       .                   no 
 C54     C35        3.551(3)                     .       .                   no 
 C54     F13        3.237(2)                     .     2_666                 no 
 C54     C30        3.328(3)                     .       .                   no 
 C55     N47        3.026(3)                     .       .                   no 
 C2      H34          2.6400                     .       .                   no 
 C6      H54          3.0800                     .       .                   no 
 C9      H3           3.0900                     .     2_665                 no 
 C10     H3           3.0800                     .     2_665                 no 
 C11     H3           3.0800                     .     2_665                 no 
 C12     H3           3.0900                     .     2_665                 no 
 C12     H4           3.1000                     .     2_665                 no 
 C13     H3           3.0900                     .     2_665                 no 
 C13     H24          2.9900                     .     2_775                 no 
 C24     H13          3.0800                     .     2_775                 no 
 C24     H25          3.0500                     .     2_775                 no 
 C25     H24          3.0200                     .     2_775                 no 
 C26     H55A         2.7000                     .       .                   no 
 C26     H14          3.0500                     .       .                   no 
 C29     H15A         3.0300                     .       .                   no 
 C29     H54          2.9700                     .       .                   no 
 C29     H11          2.9000                     .     2_765                 no 
 C30     H11          2.8400                     .     2_765                 no 
 C31     H12          3.0100                     .     2_765                 no 
 C32     H53          3.0500                     .     2_766                 no 
 C32     H12          3.0200                     .     2_765                 no 
 C34     H15A         2.9200                     .       .                   no 
 C46     H14          2.9600                     .       .                   no 
 C50     H55C         3.0400                     .     2_776                 no 
 C51     H35B         3.0700                     .       .                   no 
 C51     H55C         3.0100                     .     2_776                 no 
 C52     H35B         3.0100                     .       .                   no 
 C53     H35B         3.0000                     .       .                   no 
 C54     H35B         3.0300                     .       .                   no 
 H3      F24          2.7900                     .       .                   no 
 H3      C9           3.0900                     .     2_665                 no 
 H3      C10          3.0800                     .     2_665                 no 
 H3      C11          3.0800                     .     2_665                 no 
 H3      C12          3.0900                     .     2_665                 no 
 H3      C13          3.0900                     .     2_665                 no 
 H4      C12          3.1000                     .     2_665                 no 
 H4      F11          2.7100                     .       .                   no 
 H5      F12          2.4300                     .       .                   no 
 H5      F12          2.7100                     .     2_666                 no 
 H6      F16          2.7100                     .     2_666                 no 
 H6      N48          2.9400                     .       .                   no 
 H6      H54          2.4700                     .       .                   no 
 H6      F13          2.4900                     .     2_666                 no 
 H11     H15B         2.3500                     .       .                   no 
 H11     C29          2.9000                     .     2_765                 no 
 H11     C30          2.8400                     .     2_765                 no 
 H12     C31          3.0100                     .     2_765                 no 
 H12     C32          3.0200                     .     2_765                 no 
 H13     C24          3.0800                     .     2_775                 no 
 H13     H24          2.4000                     .     2_775                 no 
 H14     Ru1          3.4800                     .       .                   no 
 H14     F22          2.7600                     .     1_565                 no 
 H14     C26          3.0500                     .       .                   no 
 H14     C46          2.9600                     .       .                   no 
 H14     H46          2.4000                     .       .                   no 
 H14     F26          2.7000                     .     2_665                 no 
 H15A    N8           2.7700                     .       .                   no 
 H15A    N28          2.8400                     .       .                   no 
 H15A    C29          3.0300                     .       .                   no 
 H15A    C34          2.9200                     .       .                   no 
 H15B    H11          2.3500                     .       .                   no 
 H15B    N27          2.9400                     .     2_765                 no 
 H15C    N7           2.7800                     .       .                   no 
 H15C    F25          2.6100                     .       .                   no 
 H23     F25          2.6200                     .     2_765                 no 
 H23     F23          2.8500                     .     2_765                 no 
 H24     F22          2.5100                     .     2_765                 no 
 H24     H13          2.4000                     .     2_775                 no 
 H24     C13          2.9900                     .     2_775                 no 
 H24     C25          3.0200                     .     2_775                 no 
 H25     F23          2.4700                     .     1_565                 no 
 H25     C24          3.0500                     .     2_775                 no 
 H26     F21          2.2900                     .     1_565                 no 
 H26     F22          2.6400                     .     1_565                 no 
 H26     N41          2.8000                     .       .                   no 
 H31     F12          2.5100                     .     1_655                 no 
 H31     H35A         2.3300                     .       .                   no 
 H31     F11          2.7600                     .     1_655                 no 
 H33     F21          2.7300                     .       .                   no 
 H34     Ru1          3.2500                     .       .                   no 
 H34     C2           2.6400                     .       .                   no 
 H34     F24          2.6300                     .       .                   no 
 H34     N1           2.5400                     .       .                   no 
 H35A    H31          2.3300                     .       .                   no 
 H35B    C51          3.0700                     .       .                   no 
 H35B    N27          2.5000                     .       .                   no 
 H35B    N28          2.7600                     .       .                   no 
 H35B    C52          3.0100                     .       .                   no 
 H35B    C53          3.0000                     .       .                   no 
 H35B    C54          3.0300                     .       .                   no 
 H35C    N27          2.6600                     .       .                   no 
 H43     F15          2.7000                     .     1_565                 no 
 H43     H51          2.5200                     .     2_776                 no 
 H44     F14          2.7100                     .     1_565                 no 
 H44     F11          2.7600                     .     1_565                 no 
 H44     F15          2.8500                     .     1_565                 no 
 H45     F25          2.6500                     .     2_665                 no 
 H46     N8           2.8000                     .       .                   no 
 H46     F25          2.3600                     .     2_665                 no 
 H46     H14          2.4000                     .       .                   no 
 H51     H55B         2.3500                     .       .                   no 
 H51     F14          2.6400                     .     1_665                 no 
 H51     H43          2.5200                     .     2_776                 no 
 H52     F15          2.4100                     .     2_766                 no 
 H53     C32          3.0500                     .     2_766                 no 
 H54     H6           2.4700                     .       .                   no 
 H54     C29          2.9700                     .       .                   no 
 H54     Ru1          3.4200                     .       .                   no 
 H54     C6           3.0800                     .       .                   no 
 H55A    N48          2.7600                     .       .                   no 
 H55A    N47          2.8900                     .       .                   no 
 H55A    N21          2.8900                     .       .                   no 
 H55A    C26          2.7000                     .       .                   no 
 H55B    F13          2.7800                     .     1_665                 no 
 H55B    F14          2.7900                     .     1_665                 no 
 H55B    H51          2.3500                     .       .                   no 
 H55C    N47          2.7900                     .       .                   no 
 H55C    C50          3.0400                     .     2_776                 no 
 H55C    C51          3.0100                     .     2_776                 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)
#
C5      H5      F12         0.9300     2.4300   3.172(2)     137.00     .   yes 
C6      H6      F13         0.9300     2.4900   3.388(2)     161.00   2_666 yes 
C24     H24     F22         0.9300     2.5100   3.316(2)     145.00   2_765 yes 
C25     H25     F23         0.9300     2.4700   3.259(2)     143.00   1_565 yes 
C26     H26     F21         0.9300     2.2900   3.155(2)     154.00   1_565 yes 
C31     H31     F12         0.9300     2.5100   3.427(2)     168.00   1_655 yes 
C34     H34     N1          0.9300     2.5400   3.199(2)     128.00     .   yes 
C46     H46     F25         0.9300     2.3600   3.046(2)     130.00   2_665 yes 
C52     H52     F15         0.9300     2.4100   3.284(2)     157.00   2_766 yes 

#===END
