# CIF, supporting information for Inorg Chem manuscript IC035390f, compound 1

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

# 0. AUDIT DETAILS

_audit_creation_date                 'Apr 15 17:21:06 2003'
_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              'Inorg. Chem.' 
_publ_requested_category             ?
_publ_requested_coeditor_name        ?

_publ_contact_letter             
;
Date of submission: April 21, 2004

L.S. 

This CIF submission is intended as supporting
information for maunscript IC035390f, submitted to 
Inorg. Chem.

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                 
; 
The coordination of 9-ethylguanine to the mixed-ligand compound
α-[Ru(azpy)(bpy)Cl₂] (azpy = 2-phenylazopyridine and bpy =
2,2'-bipyridine). An unprecedented ligand positional shift, correlated
to the cytotoxicity of this type of [RuL₂Cl₂] (with L azpy or bpy)
complexes.
;

loop_
_publ_author_name                   
'Anna C.G. Hotze'
'Erwin P.L. van der Geer'
'Sabrine E. Caspers'
'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. (2002). PLATON, A multi-purpose crystallographic tool,
   Utrecht University, The Netherlands. Internet:
   http://www.cryst.chem.uu.nl/platon/

 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            'C21 H17 Cl2 N5 Ru, 0.5(H2 O)'
_chemical_formula_structural         ?
_chemical_formula_sum               'C21 H18 Cl2 N5 O0.50 Ru'
_chemical_formula_iupac              ?
_chemical_formula_weight                520.37
_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'
 O   O    0.0106    0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 N   N    0.0061    0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl  Cl    0.1484    0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 H   H    0.0000    0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 C   C    0.0033    0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                 Monoclinic
_symmetry_space_group_name_Hall      '-C 2yc'
_symmetry_space_group_name_H-M       'C 2/c'
_symmetry_Int_Tables_number                 15

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

_cell_length_a                           36.056(4)
_cell_length_b                          7.9181(10)
_cell_length_c                           16.039(2)
_cell_angle_alpha                               90
_cell_angle_beta                       116.099(10)
_cell_angle_gamma                               90
_cell_volume                             4112.2(9)
_cell_formula_units_Z                    8
_cell_measurement_temperature          150
_cell_measurement_reflns_used        432
_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               black

_exptl_crystal_size_max                  0.300
_exptl_crystal_size_mid                  0.150
_exptl_crystal_size_min                  0.100
_exptl_crystal_size_rad              ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.681
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                      2088
_exptl_absorpt_coefficient_mu            1.043
_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 Kappa CCD 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      
 ? ? ?

_diffrn_reflns_number                24777
_diffrn_reflns_av_R_equivalents       0.0508
_diffrn_reflns_av_sigmaI/netI         0.0471
_diffrn_reflns_limit_h_min             -45
_diffrn_reflns_limit_h_max              46
_diffrn_reflns_limit_k_min             -10
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min             -20
_diffrn_reflns_limit_l_max              20
_diffrn_reflns_theta_min              2.52
_diffrn_reflns_theta_max             27.47
_diffrn_reflns_theta_full            27.47
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process    
; ?
;

_reflns_number_total                    4699
_reflns_number_gt                       3711
_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, 2002)'
_computing_publication_material      'PLATON (Spek, 2002)' 


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

# 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)+(0.0283P)²+0.85P] 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                  4699
_refine_ls_number_parameters               270
_refine_ls_number_restraints                 0
_refine_ls_number_constraints        ?
_refine_ls_R_factor_all                 0.0476
_refine_ls_R_factor_gt                  0.0296
_refine_ls_wR_factor_ref                0.0657
_refine_ls_wR_factor_gt                 0.0606
_refine_ls_goodness_of_fit_ref           1.020
_refine_ls_restrained_S_all              1.020
_refine_ls_shift/su_max                  0.001
_refine_ls_shift/su_mean                 0.000
_refine_diff_density_max                 0.572
_refine_diff_density_min                -0.604
_refine_diff_density_rms                 0.085

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

# 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 0.11295(1) 0.76827(2) 0.23389(1) 1.000 0.0205(1) . .                
Cl1 Cl Uani 0.11268(2) 0.90162(7) 0.36785(4) 1.000 0.0286(2) . .                
Cl2 Cl Uani 0.04665(2) 0.64480(7) 0.20143(4) 1.000 0.0287(2) . .                
N1 N Uani 0.14673(5) 0.5834(2) 0.32212(12) 1.000 0.0231(6) . .                  
N7 N Uani 0.19879(6) 0.7830(2) 0.35070(13) 1.000 0.0263(6) . .                  
N8 N Uani 0.16904(6) 0.8488(2) 0.27608(12) 1.000 0.0230(6) . .                  
N21 N Uani 0.08095(5) 0.9603(2) 0.14395(12) 1.000 0.0230(6) . .                 
N27 N Uani 0.10390(6) 0.6667(2) 0.10876(12) 1.000 0.0251(6) . .                 
C2 C Uani 0.18599(7) 0.6368(3) 0.37720(15) 1.000 0.0260(8) . .                  
C3 C Uani 0.21272(7) 0.5437(3) 0.45314(16) 1.000 0.0313(8) . .                  
C4 C Uani 0.19959(8) 0.3914(3) 0.47136(16) 1.000 0.0324(8) . .                  
C5 C Uani 0.16041(8) 0.3333(3) 0.41338(17) 1.000 0.0325(8) . .                  
C6 C Uani 0.13507(7) 0.4322(3) 0.33987(15) 1.000 0.0270(8) . .                  
C9 C Uani 0.18292(7) 0.9902(3) 0.24086(15) 1.000 0.0247(7) . .                  
C10 C Uani 0.20695(7) 1.1138(3) 0.30127(16) 1.000 0.0294(8) . .                 
C11 C Uani 0.22102(8) 1.2484(3) 0.26800(18) 1.000 0.0351(9) . .                 
C12 C Uani 0.21150(8) 1.2566(3) 0.17428(19) 1.000 0.0397(9) . .                 
C13 C Uani 0.18748(8) 1.1326(4) 0.11459(18) 1.000 0.0427(10) . .                
C14 C Uani 0.17261(7) 1.0001(3) 0.14749(16) 1.000 0.0340(9) . .                 
C22 C Uani 0.06666(7) 0.9232(3) 0.05260(15) 1.000 0.0283(8) . .                 
C23 C Uani 0.04320(7) 1.0393(4) -0.01516(17) 1.000 0.0389(9) . .                
C24 C Uani 0.03340(8) 1.1919(4) 0.0110(2) 1.000 0.0438(10) . .                  
C25 C Uani 0.04721(8) 1.2271(3) 0.10403(19) 1.000 0.0380(9) . .                 
C26 C Uani 0.07092(7) 1.1086(3) 0.16817(17) 1.000 0.0290(8) . .                 
C28 C Uani 0.07782(7) 0.7555(3) 0.03324(16) 1.000 0.0295(8) . .                 
C29 C Uani 0.06262(8) 0.6839(4) -0.05507(17) 1.000 0.0437(10) . .               
C30 C Uani 0.07464(9) 0.5250(4) -0.06577(19) 1.000 0.0509(11) . .               
C31 C Uani 0.10317(9) 0.4403(4) 0.01067(19) 1.000 0.0446(10) . .                
C32 C Uani 0.11694(8) 0.5144(3) 0.09694(17) 1.000 0.0340(9) . .                 
O1 O Uani 0.00000 0.9796(4) 0.25000 1.000 0.0424(10) . .                        
H3 H Uiso 0.23960 0.58450 0.49190 1.000 0.0370 calc R                           
H4 H Uiso 0.21730 0.32630 0.52350 1.000 0.0390 calc R                           
H5 H Uiso 0.15120 0.22680 0.42420 1.000 0.0390 calc R                           
H6 H Uiso 0.10820 0.39180 0.30010 1.000 0.0330 calc R                           
H10 H Uiso 0.21380 1.10650 0.36550 1.000 0.0350 calc R                          
H11 H Uiso 0.23710 1.33470 0.30910 1.000 0.0420 calc R                          
H12 H Uiso 0.22150 1.34760 0.15130 1.000 0.0480 calc R                          
H13 H Uiso 0.18110 1.13810 0.05050 1.000 0.0510 calc R                          
H14 H Uiso 0.15540 0.91650 0.10600 1.000 0.0410 calc R                          
H23 H Uiso 0.03400 1.01340 -0.07900 1.000 0.0470 calc R                         
H24 H Uiso 0.01730 1.27210 -0.03460 1.000 0.0530 calc R                         
H25 H Uiso 0.04050 1.33110 0.12360 1.000 0.0460 calc R                          
H26 H Uiso 0.08050 1.13330 0.23230 1.000 0.0350 calc R                          
H29 H Uiso 0.04400 0.74540 -0.10760 1.000 0.0520 calc R                         
H30 H Uiso 0.06340 0.47340 -0.12530 1.000 0.0610 calc R                         
H31 H Uiso 0.11320 0.33260 0.00400 1.000 0.0530 calc R                          
H32 H Uiso 0.13630 0.45530 0.14970 1.000 0.0410 calc R                          
H1 H Uiso 0.0171(9) 0.911(3) 0.251(2) 1.000 0.0640 . .                          


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1        
_geom_bond_atom_site_label_2        
_geom_bond_distance                 
_geom_bond_site_symmetry_1          
_geom_bond_site_symmetry_2          
_geom_bond_publ_flag                
 Ru1     Cl1       2.3978(7)                     .       .                   yes
 Ru1     Cl2       2.4179(7)                     .       .                   yes
 Ru1     N1       2.0279(17)                     .       .                   yes
 Ru1     N8         1.937(2)                     .       .                   yes
 Ru1     N21      2.0639(17)                     .       .                   yes
 Ru1     N27      2.0507(18)                     .       .                   yes
 O1      H1          0.82(3)                     .     2_555                 no 
 O1      H1          0.82(3)                     .       .                   no 
 N1      C2         1.365(3)                     .       .                   yes
 N1      C6         1.340(3)                     .       .                   yes
 N7      C2         1.381(3)                     .       .                   yes
 N7      N8         1.313(3)                     .       .                   yes
 N8      C9         1.439(3)                     .       .                   yes
 N21     C26        1.336(3)                     .       .                   yes
 N21     C22        1.354(3)                     .       .                   yes
 N27     C32        1.338(3)                     .       .                   yes
 N27     C28        1.358(3)                     .       .                   yes
 C2      C3         1.387(3)                     .       .                   no 
 C3      C4         1.373(4)                     .       .                   no 
 C4      C5         1.384(4)                     .       .                   no 
 C5      C6         1.375(3)                     .       .                   no 
 C9      C10        1.382(3)                     .       .                   no 
 C9      C14        1.377(3)                     .       .                   no 
 C10     C11        1.384(4)                     .       .                   no 
 C11     C12        1.388(4)                     .       .                   no 
 C12     C13        1.379(4)                     .       .                   no 
 C13     C14        1.384(4)                     .       .                   no 
 C22     C23        1.390(4)                     .       .                   no 
 C22     C28        1.460(3)                     .       .                   no 
 C23     C24        1.375(4)                     .       .                   no 
 C24     C25        1.378(4)                     .       .                   no 
 C25     C26        1.377(4)                     .       .                   no 
 C28     C29        1.395(3)                     .       .                   no 
 C29     C30        1.366(5)                     .       .                   no 
 C30     C31        1.379(4)                     .       .                   no 
 C31     C32        1.379(4)                     .       .                   no 
 C3      H3           0.9487                     .       .                   no 
 C4      H4           0.9502                     .       .                   no 
 C5      H5           0.9498                     .       .                   no 
 C6      H6           0.9508                     .       .                   no 
 C10     H10          0.9496                     .       .                   no 
 C11     H11          0.9494                     .       .                   no 
 C12     H12          0.9497                     .       .                   no 
 C13     H13          0.9505                     .       .                   no 
 C14     H14          0.9501                     .       .                   no 
 C23     H23          0.9496                     .       .                   no 
 C24     H24          0.9495                     .       .                   no 
 C25     H25          0.9497                     .       .                   no 
 C26     H26          0.9502                     .       .                   no 
 C29     H29          0.9487                     .       .                   no 
 C30     H30          0.9499                     .       .                   no 
 C31     H31          0.9505                     .       .                   no 
 C32     H32          0.9501                     .       .                   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               
 Cl1     Ru1     Cl2        88.72(2)             .       .       .           yes
 Cl1     Ru1     N1         86.02(5)             .       .       .           yes
 Cl1     Ru1     N8         87.55(6)             .       .       .           yes
 Cl1     Ru1     N21        94.62(5)             .       .       .           yes
 Cl1     Ru1     N27       171.14(6)             .       .       .           yes
 Cl2     Ru1     N1         95.27(6)             .       .       .           yes
 Cl2     Ru1     N8        171.86(5)             .       .       .           yes
 Cl2     Ru1     N21        87.23(6)             .       .       .           yes
 Cl2     Ru1     N27        85.08(6)             .       .       .           yes
 N1      Ru1     N8         77.26(7)             .       .       .           yes
 N1      Ru1     N21       177.44(8)             .       .       .           yes
 N1      Ru1     N27       100.83(7)             .       .       .           yes
 N8      Ru1     N21       100.27(7)             .       .       .           yes
 N8      Ru1     N27        99.39(8)             .       .       .           yes
 N21     Ru1     N27        78.79(7)             .       .       .           yes
 H1      O1      H1            97(3)             .       .     2_555         no 
 Ru1     N1      C6       130.15(16)             .       .       .           yes
 C2      N1      C6       118.17(19)             .       .       .           yes
 Ru1     N1      C2       111.20(14)             .       .       .           yes
 N8      N7      C2         111.3(2)             .       .       .           yes
 Ru1     N8      N7       119.77(15)             .       .       .           yes
 Ru1     N8      C9       127.51(15)             .       .       .           yes
 N7      N8      C9         112.4(2)             .       .       .           yes
 Ru1     N21     C26      125.73(15)             .       .       .           yes
 C22     N21     C26      118.85(19)             .       .       .           yes
 Ru1     N21     C22      115.21(14)             .       .       .           yes
 Ru1     N27     C32      125.29(15)             .       .       .           yes
 C28     N27     C32      119.28(19)             .       .       .           yes
 Ru1     N27     C28      114.81(15)             .       .       .           yes
 N1      C2      C3         121.7(2)             .       .       .           yes
 N7      C2      C3         121.3(2)             .       .       .           yes
 N1      C2      N7         116.9(2)             .       .       .           yes
 C2      C3      C4         118.8(2)             .       .       .           no 
 C3      C4      C5         119.6(2)             .       .       .           no 
 C4      C5      C6         118.9(2)             .       .       .           no 
 N1      C6      C5         122.6(2)             .       .       .           yes
 N8      C9      C14        119.8(2)             .       .       .           yes
 C10     C9      C14        120.5(2)             .       .       .           no 
 N8      C9      C10        119.7(2)             .       .       .           yes
 C9      C10     C11        119.9(2)             .       .       .           no 
 C10     C11     C12        119.7(2)             .       .       .           no 
 C11     C12     C13        119.9(3)             .       .       .           no 
 C12     C13     C14        120.4(2)             .       .       .           no 
 C9      C14     C13        119.5(2)             .       .       .           no 
 N21     C22     C23        120.9(2)             .       .       .           yes
 N21     C22     C28        114.7(2)             .       .       .           yes
 C23     C22     C28        124.4(2)             .       .       .           no 
 C22     C23     C24        119.5(2)             .       .       .           no 
 C23     C24     C25        119.3(3)             .       .       .           no 
 C24     C25     C26        118.8(2)             .       .       .           no 
 N21     C26     C25        122.7(2)             .       .       .           yes
 N27     C28     C29        120.3(2)             .       .       .           yes
 C22     C28     C29        124.3(2)             .       .       .           no 
 N27     C28     C22        115.4(2)             .       .       .           yes
 C28     C29     C30        119.8(2)             .       .       .           no 
 C29     C30     C31        119.3(3)             .       .       .           no 
 C30     C31     C32        118.9(3)             .       .       .           no 
 N27     C32     C31        122.1(2)             .       .       .           yes
 C4      C3      H3           120.54             .       .       .           no 
 C2      C3      H3           120.63             .       .       .           no 
 C3      C4      H4           120.17             .       .       .           no 
 C5      C4      H4           120.20             .       .       .           no 
 C6      C5      H5           120.56             .       .       .           no 
 C4      C5      H5           120.52             .       .       .           no 
 C5      C6      H6           118.70             .       .       .           no 
 N1      C6      H6           118.70             .       .       .           no 
 C9      C10     H10          120.08             .       .       .           no 
 C11     C10     H10          120.04             .       .       .           no 
 C10     C11     H11          120.13             .       .       .           no 
 C12     C11     H11          120.18             .       .       .           no 
 C13     C12     H12          120.04             .       .       .           no 
 C11     C12     H12          120.03             .       .       .           no 
 C12     C13     H13          119.84             .       .       .           no 
 C14     C13     H13          119.80             .       .       .           no 
 C13     C14     H14          120.28             .       .       .           no 
 C9      C14     H14          120.17             .       .       .           no 
 C22     C23     H23          120.26             .       .       .           no 
 C24     C23     H23          120.26             .       .       .           no 
 C25     C24     H24          120.40             .       .       .           no 
 C23     C24     H24          120.31             .       .       .           no 
 C24     C25     H25          120.67             .       .       .           no 
 C26     C25     H25          120.57             .       .       .           no 
 C25     C26     H26          118.62             .       .       .           no 
 N21     C26     H26          118.67             .       .       .           no 
 C28     C29     H29          120.11             .       .       .           no 
 C30     C29     H29          120.06             .       .       .           no 
 C31     C30     H30          120.40             .       .       .           no 
 C29     C30     H30          120.25             .       .       .           no 
 C30     C31     H31          120.55             .       .       .           no 
 C32     C31     H31          120.52             .       .       .           no 
 N27     C32     H32          118.95             .       .       .           no 
 C31     C32     H32          118.91             .       .       .           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             
 Cl1     Ru1     N1      C2       -72.51(15)     .       .       .       .   no 
 Cl1     Ru1     N1      C6          99.2(2)     .       .       .       .   no 
 Cl2     Ru1     N1      C2      -160.86(15)     .       .       .       .   no 
 Cl2     Ru1     N1      C6          10.9(2)     .       .       .       .   no 
 N8      Ru1     N1      C2        15.86(15)     .       .       .       .   no 
 N8      Ru1     N1      C6        -172.4(2)     .       .       .       .   no 
 N27     Ru1     N1      C2       113.16(16)     .       .       .       .   no 
 N27     Ru1     N1      C6         -75.1(2)     .       .       .       .   no 
 Cl1     Ru1     N8      N7        69.97(15)     .       .       .       .   no 
 Cl1     Ru1     N8      C9      -102.71(18)     .       .       .       .   no 
 N1      Ru1     N8      N7       -16.50(15)     .       .       .       .   no 
 N1      Ru1     N8      C9       170.82(19)     .       .       .       .   no 
 N21     Ru1     N8      N7       164.23(15)     .       .       .       .   no 
 N21     Ru1     N8      C9        -8.46(19)     .       .       .       .   no 
 N27     Ru1     N8      N7      -115.58(16)     .       .       .       .   no 
 N27     Ru1     N8      C9        71.73(19)     .       .       .       .   no 
 Cl1     Ru1     N21     C22     -167.67(17)     .       .       .       .   no 
 Cl1     Ru1     N21     C26          7.0(2)     .       .       .       .   no 
 Cl2     Ru1     N21     C22      -79.18(17)     .       .       .       .   no 
 Cl2     Ru1     N21     C26         95.5(2)     .       .       .       .   no 
 N8      Ru1     N21     C22      103.99(18)     .       .       .       .   no 
 N8      Ru1     N21     C26        -81.3(2)     .       .       .       .   no 
 N27     Ru1     N21     C22        6.34(18)     .       .       .       .   no 
 N27     Ru1     N21     C26       -179.0(2)     .       .       .       .   no 
 Cl2     Ru1     N27     C28       78.66(18)     .       .       .       .   no 
 Cl2     Ru1     N27     C32        -92.1(2)     .       .       .       .   no 
 N1      Ru1     N27     C28      173.10(18)     .       .       .       .   no 
 N1      Ru1     N27     C32          2.3(2)     .       .       .       .   no 
 N8      Ru1     N27     C28     -108.20(18)     .       .       .       .   no 
 N8      Ru1     N27     C32         81.0(2)     .       .       .       .   no 
 N21     Ru1     N27     C28       -9.48(18)     .       .       .       .   no 
 N21     Ru1     N27     C32        179.7(2)     .       .       .       .   no 
 Ru1     N1      C2      N7         -14.7(3)     .       .       .       .   no 
 Ru1     N1      C2      C3       169.03(19)     .       .       .       .   no 
 C6      N1      C2      N7         172.4(2)     .       .       .       .   no 
 C6      N1      C2      C3          -3.8(3)     .       .       .       .   no 
 Ru1     N1      C6      C5      -168.37(19)     .       .       .       .   no 
 C2      N1      C6      C5           2.9(4)     .       .       .       .   no 
 C2      N7      N8      Ru1         12.9(2)     .       .       .       .   no 
 C2      N7      N8      C9      -173.33(19)     .       .       .       .   no 
 N8      N7      C2      N1           2.2(3)     .       .       .       .   no 
 N8      N7      C2      C3         178.5(2)     .       .       .       .   no 
 Ru1     N8      C9      C10        126.8(2)     .       .       .       .   no 
 Ru1     N8      C9      C14        -54.0(3)     .       .       .       .   no 
 N7      N8      C9      C10        -46.3(3)     .       .       .       .   no 
 N7      N8      C9      C14        132.9(2)     .       .       .       .   no 
 Ru1     N21     C22     C23        177.4(2)     .       .       .       .   no 
 Ru1     N21     C22     C28         -2.4(3)     .       .       .       .   no 
 C26     N21     C22     C23          2.3(4)     .       .       .       .   no 
 C26     N21     C22     C28       -177.5(2)     .       .       .       .   no 
 Ru1     N21     C26     C25       -175.7(2)     .       .       .       .   no 
 C22     N21     C26     C25         -1.2(4)     .       .       .       .   no 
 Ru1     N27     C28     C22         11.1(3)     .       .       .       .   no 
 Ru1     N27     C28     C29       -167.1(2)     .       .       .       .   no 
 C32     N27     C28     C22       -177.5(2)     .       .       .       .   no 
 C32     N27     C28     C29          4.3(4)     .       .       .       .   no 
 Ru1     N27     C32     C31        167.1(2)     .       .       .       .   no 
 C28     N27     C32     C31         -3.3(4)     .       .       .       .   no 
 N1      C2      C3      C4           2.0(4)     .       .       .       .   no 
 N7      C2      C3      C4        -174.1(2)     .       .       .       .   no 
 C2      C3      C4      C5           0.8(4)     .       .       .       .   no 
 C3      C4      C5      C6          -1.6(4)     .       .       .       .   no 
 C4      C5      C6      N1          -0.2(4)     .       .       .       .   no 
 N8      C9      C14     C13       -177.3(3)     .       .       .       .   no 
 N8      C9      C10     C11        178.8(2)     .       .       .       .   no 
 C14     C9      C10     C11         -0.4(4)     .       .       .       .   no 
 C10     C9      C14     C13          1.8(4)     .       .       .       .   no 
 C9      C10     C11     C12         -1.2(4)     .       .       .       .   no 
 C10     C11     C12     C13          1.2(4)     .       .       .       .   no 
 C11     C12     C13     C14          0.3(5)     .       .       .       .   no 
 C12     C13     C14     C9          -1.8(4)     .       .       .       .   no 
 C23     C22     C28     C29         -7.4(4)     .       .       .       .   no 
 C28     C22     C23     C24        177.9(3)     .       .       .       .   no 
 N21     C22     C23     C24         -1.9(4)     .       .       .       .   no 
 C23     C22     C28     N27        174.5(3)     .       .       .       .   no 
 N21     C22     C28     N27         -5.7(3)     .       .       .       .   no 
 N21     C22     C28     C29        172.4(3)     .       .       .       .   no 
 C22     C23     C24     C25          0.3(4)     .       .       .       .   no 
 C23     C24     C25     C26          0.8(5)     .       .       .       .   no 
 C24     C25     C26     N21         -0.3(4)     .       .       .       .   no 
 N27     C28     C29     C30         -1.2(4)     .       .       .       .   no 
 C22     C28     C29     C30       -179.3(3)     .       .       .       .   no 
 C28     C29     C30     C31         -2.9(5)     .       .       .       .   no 
 C29     C30     C31     C32          3.9(5)     .       .       .       .   no 
 C30     C31     C32     N27         -0.8(5)     .       .       .       .   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          3.2697                     .       .                   no 
 Cl1     N7         3.369(2)                     .       .                   no 
 Cl2     C24        3.600(3)                     .     3_575                 no 
 Cl2     O1         3.408(3)                     .       .                   no 
 Cl2     O1         3.408(3)                     .       .                   no 
 Cl1     H5           2.8759                     .     1_565                 no 
 Cl1     H1          3.12(3)                     .       .                   no 
 Cl1     H31          2.8587                     .     4_565                 no 
 Cl1     H26          2.6868                     .       .                   no 
 Cl1     H13          2.8997                     .     4_575                 no 
 Cl2     H25          2.7448                     .     1_545                 no 
 Cl2     H1          2.64(3)                     .       .                   no 
 Cl2     H6           2.8901                     .       .                   no 
 Cl2     H24          2.7351                     .     3_575                 no 
 Cl2     H30          2.7363                     .     4_565                 no 
 O1      Cl2        3.408(3)                     .     2_555                 no 
 O1      C23        3.387(2)                     .     3_575                 no 
 O1      Cl2        3.408(3)                     .       .                   no 
 O1      C23        3.387(2)                     .     4_575                 no 
 O1      H23          2.4637                     .     4_575                 no 
 O1      H23          2.4637                     .     3_575                 no 
 N7      Cl1        3.369(2)                     .       .                   no 
 N7      C12        3.436(4)                     .     6_545                 no 
 N21     C14        3.295(3)                     .       .                   no 
 N1      H32          2.8112                     .       .                   no 
 N7      H12          2.9332                     .     6_545                 no 
 N7      H10          2.6072                     .       .                   no 
 N7      H3           2.7339                     .     7_566                 no 
 N27     H14          2.7266                     .       .                   no 
 C5      C10        3.424(4)                     .     1_545                 no 
 C5      C30        3.442(5)                     .     4_565                 no 
 C5      C31        3.570(4)                     .     4_565                 no 
 C6      C31        3.552(4)                     .     4_565                 no 
 C6      C30        3.171(4)                     .     4_565                 no 
 C10     C5         3.424(4)                     .     1_565                 no 
 C12     N7         3.436(4)                     .     6_555                 no 
 C14     N21        3.295(3)                     .       .                   no 
 C14     C22        3.488(4)                     .       .                   no 
 C22     C24        3.413(4)                     .     3_575                 no 
 C22     C14        3.488(4)                     .       .                   no 
 C23     C24        3.339(4)                     .     3_575                 no 
 C23     C23        3.415(4)                     .     3_575                 no 
 C23     O1         3.387(2)                     .     4_574                 no 
 C23     O1         3.387(2)                     .     3_575                 no 
 C24     C23        3.339(4)                     .     3_575                 no 
 C24     C22        3.413(4)                     .     3_575                 no 
 C24     C31        3.195(5)                     .     1_565                 no 
 C24     C30        3.506(5)                     .     1_565                 no 
 C24     Cl2        3.600(3)                     .     3_575                 no 
 C25     C31        3.438(4)                     .     1_565                 no 
 C25     C32        3.429(4)                     .     1_565                 no 
 C30     C6         3.171(4)                     .     4_564                 no 
 C30     C24        3.506(5)                     .     1_545                 no 
 C30     C5         3.442(5)                     .     4_564                 no 
 C31     C5         3.570(4)                     .     4_564                 no 
 C31     C24        3.195(5)                     .     1_545                 no 
 C31     C25        3.438(4)                     .     1_545                 no 
 C31     C6         3.552(4)                     .     4_564                 no 
 C32     C25        3.429(4)                     .     1_545                 no 
 C4      H10          3.0675                     .     7_566                 no 
 C4      H10          2.9999                     .     1_545                 no 
 C5      H10          2.9700                     .     1_545                 no 
 C6      H26          3.0761                     .     1_545                 no 
 C6      H32          3.0753                     .       .                   no 
 C6      H30          2.9696                     .     4_565                 no 
 C10     H4           2.9715                     .     7_566                 no 
 C12     H32          3.0070                     .     1_565                 no 
 C13     H31          2.9406                     .     1_565                 no 
 C22     H14          2.9262                     .       .                   no 
 C23     H29          2.7663                     .       .                   no 
 C26     H6           2.9682                     .     1_565                 no 
 C28     H14          2.8177                     .       .                   no 
 C29     H23          2.7696                     .       .                   no 
 C30     H6           2.9693                     .     4_564                 no 
 C30     H24          3.0731                     .     1_545                 no 
 H1      Cl2         2.64(3)                     .       .                   no 
 H1      Cl1         3.12(3)                     .       .                   no 
 H1      H23          2.5889                     .     4_575                 no 
 H3      N7           2.7339                     .     7_566                 no 
 H4      C10          2.9715                     .     7_566                 no 
 H4      H10          2.3943                     .     7_566                 no 
 H5      Cl1          2.8759                     .     1_545                 no 
 H6      Cl2          2.8901                     .       .                   no 
 H6      C30          2.9693                     .     4_565                 no 
 H6      C26          2.9682                     .     1_545                 no 
 H6      H26          2.3268                     .     1_545                 no 
 H10     N7           2.6072                     .       .                   no 
 H10     C4           2.9999                     .     1_565                 no 
 H10     C5           2.9700                     .     1_565                 no 
 H10     C4           3.0675                     .     7_566                 no 
 H10     H4           2.3943                     .     7_566                 no 
 H12     N7           2.9332                     .     6_555                 no 
 H13     Cl1          2.8997                     .     4_574                 no 
 H14     C22          2.9262                     .       .                   no 
 H14     C28          2.8177                     .       .                   no 
 H14     N27          2.7266                     .       .                   no 
 H14     Ru1          3.2697                     .       .                   no 
 H23     H29          2.2336                     .       .                   no 
 H23     C29          2.7696                     .       .                   no 
 H23     H1           2.5889                     .     4_574                 no 
 H23     O1           2.4637                     .     3_575                 no 
 H23     O1           2.4637                     .     4_574                 no 
 H24     Cl2          2.7351                     .     3_575                 no 
 H24     C30          3.0731                     .     1_565                 no 
 H25     Cl2          2.7448                     .     1_565                 no 
 H26     Cl1          2.6868                     .       .                   no 
 H26     H6           2.3268                     .     1_565                 no 
 H26     C6           3.0761                     .     1_565                 no 
 H29     C23          2.7663                     .       .                   no 
 H29     H23          2.2336                     .       .                   no 
 H30     Cl2          2.7363                     .     4_564                 no 
 H30     C6           2.9696                     .     4_564                 no 
 H31     Cl1          2.8587                     .     4_564                 no 
 H31     C13          2.9406                     .     1_545                 no 
 H32     C12          3.0070                     .     1_545                 no 
 H32     N1           2.8112                     .       .                   no 
 H32     C6           3.0753                     .       .                   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)
#
O1      H1      Cl2        0.82(3)    2.64(3)   3.408(3)     158(3)     .   yes 
C23     H23     O1          0.9500     2.4600   3.387(2)     164.00   3_575 yes 
C23     H23     O1          0.9500     2.4600   3.387(2)     164.00   4_574 yes 
C24     H24     Cl2         0.9500     2.7400   3.600(3)     152.00   3_575 yes 
C25     H25     Cl2         0.9500     2.7400   3.662(3)     162.00   1_565 yes 
C26     H26     Cl1         0.9500     2.6900   3.312(3)     124.00     .   yes 
C30     H30     Cl2         0.9500     2.7400   3.668(3)     167.00   4_564 yes 

#===END
