data_[(C6Me6)Ru(bpy)H]CF3SO3 
_audit_creation_date                  'Mon Jun 30 23:10:14 2003'
_audit_creation_method                'by teXsan'
_audit_update_record                   ?
#------------------------------------------------------------------------------
# PROCESSING SUMMARY (IUCr Office Use Only) 
_journal_date_recd_electronic          ?
_journal_date_from_coeditor            ?
_journal_date_accepted                 ?
_journal_coeditor_code                 ?
#------------------------------------------------------------------------------
# SUBMISSION DETAILS 
_publ_contact_author_name             'Seiji Ogo'
_publ_contact_author_address
;
    Department of Material and Life Science, Graduate School of Engineering, Osaka University, Suita 565-0871, Japan
;
_publ_contact_author_email             ' ogo@ap.chem.eng.osaka-u.ac.jp '
_publ_contact_author_fax               ' +81-6-6879-7370 '
_publ_contact_author_phone            ' +81-6-6879-4140 '
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal               ' J. Am. Chem. Soc. '
_publ_requested_category              ' CHOOSE FI FM FO CI CM CO or AD'

_publ_requested_coeditor_name          ?
#------------------------------------------------------------------------------
# TITLE AND AUTHOR LIST 

_publ_section_title
;
    TITLE: Accelerating Effect of Proton on Reduction of CO2 Dissolved in Water under Acidic Conditions. Isolation, Crystal Structure, and Reducing Ability of a Water-Soluble Ruthenium Hydride Complex

    AUTHORS: Hideki Hayashi, Seiji Ogo, Tsutomu Abura, and Shunichi Fukuzumi
;

_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME: Hideki Hayashi '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS: Department of Material and Life Science, Graduate School of Engineering, Osaka University, Suita 565-0871, Japan
;
_publ_section_synopsis
;
  ENTER SYNOPSIS
;
#------------------------------------------------------------------------------
# TEXT 

_publ_section_abstract
;
    ENTER ABSTRACT
;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_references
;
    ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. 
Single Crystal Structure Analysis Software. Version 1.11.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;

_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;

_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;

_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;
#------------------------------------------------------------------------------
data__[(C6Me6)Ru(bpy)H]CF3SO3
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'C23 H27 F3 N2 O3 S Ru '
_chemical_formula_moiety               '?'
_chemical_formula_weight               569.60
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M        'P 1 21/c 1'
_symmetry_Int_Tables_number            14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
_cell_length_a                         13.371(6)
_cell_length_b                         13.509(6)
_cell_length_c                         13.777(7)
_cell_angle_alpha                      90
_cell_angle_beta                       107.313(6)
_cell_angle_gamma                      90
_cell_volume                           2375(1)
_cell_formula_units_Z                  4
_cell_measurement_reflns_used          5424
_cell_measurement_theta_min            3.0
_cell_measurement_theta_max            27.5
_cell_measurement_temperature          223.2
#------------------------------------------------------------------------------
_exptl_crystal_description            'Block'
_exptl_crystal_colour                 'orange'
_exptl_crystal_size_max                0.200
_exptl_crystal_size_mid                0.200
_exptl_crystal_size_min                0.100
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          1.592
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_absorpt_coefficient_mu          0.799
_exptl_absorpt_correction_type         multi-scan
_exptl_absorpt_process_details        '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min        0.975
_exptl_absorpt_correction_T_max        0.984
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method             \w
_diffrn_detector_area_resol_mean       14.62
_diffrn_reflns_number                  19190
_diffrn_reflns_av_R_equivalents        0.050
_diffrn_reflns_theta_max               27.48
_diffrn_measured_fraction_theta_max    0.9967
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.9967
_diffrn_reflns_limit_h_min             -17
_diffrn_reflns_limit_h_max             17
_diffrn_reflns_limit_k_min             -17
_diffrn_reflns_limit_k_max             14
_diffrn_reflns_limit_l_min             -17
_diffrn_reflns_limit_l_max             12
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted 
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are 
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only 
for calculating R-factor (gt).
;
_reflns_number_total                   5430
_reflns_number_gt                      3757
_reflns_threshold_expression           F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef       Fsqd
_refine_ls_R_factor_gt                 0.0453
_refine_ls_wR_factor_ref               0.0827
_refine_ls_hydrogen_treatment         Positions (x, y, z) of H1 were refined.
_refine_ls_number_reflns               5430
_refine_ls_number_parameters           302
_refine_ls_goodness_of_fit_ref         1.008
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
   'w = 1/[\s^2^(Fo^2^) + (0.02500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max                0.0003
_refine_diff_density_max               1.79
_refine_diff_density_min               -1.48
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.003 0.002 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  'H' 'H'  0.000 0.000 
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
  'N' 'N'  0.006 0.003 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  'O' 'O'  0.011 0.006 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  'Ru' 'Ru'  -1.259 0.836 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  'F' 'F'  0.017 0.010 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  'S' 'S'  0.125 0.123 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Ru(1)  Ru 0.23781(2)  0.24076(2)  0.42324(2)  0.02690(7)  Uani 1.00 d . . .
 S(1)   S  0.26885(8)  -0.24144(8) 0.62277(9)  0.0480(3)   Uani 1.00 d . . .
 F(1)   F  0.3123(3)   -0.1312(3)  0.4857(3)   0.107(1)    Uani 1.00 d . . .
 F(2)   F  0.1527(3)   -0.1269(3)  0.4826(3)   0.103(1)    Uani 1.00 d . . .
 F(3)   F  0.2127(4)   -0.2526(3)  0.4258(3)   0.150(2)    Uani 1.00 d . . .
 O(1)   O  0.3608(3)   -0.2989(2)  0.6284(3)   0.064(1)    Uani 1.00 d . . .
 O(2)   O  0.2876(3)   -0.1565(2)  0.6888(3)   0.068(1)    Uani 1.00 d . . .
 O(3)   O  0.1771(3)   -0.2977(2)  0.6213(3)   0.070(1)    Uani 1.00 d . . .
 N(1)   N  0.3118(2)   0.1535(2)   0.3412(2)   0.0285(9)   Uani 1.00 d . . .
 N(2)   N  0.1212(3)   0.1428(2)   0.3484(2)   0.0302(9)   Uani 1.00 d . . .
 C(1)   C  0.3697(3)   0.2281(3)   0.5698(3)   0.037(1)    Uani 1.00 d . . .
 C(2)   C  0.2805(4)   0.1919(3)   0.5914(3)   0.039(1)    Uani 1.00 d . . .
 C(3)   C  0.1880(3)   0.2504(3)   0.5639(3)   0.036(1)    Uani 1.00 d . . .
 C(4)   C  0.1866(3)   0.3468(3)   0.5219(3)   0.036(1)    Uani 1.00 d . . .
 C(5)   C  0.2784(4)   0.3832(3)   0.5022(3)   0.037(1)    Uani 1.00 d . . .
 C(6)   C  0.3700(3)   0.3248(3)   0.5257(3)   0.036(1)    Uani 1.00 d . . .
 C(7)   C  0.4680(4)   0.1656(4)   0.5942(4)   0.066(2)    Uani 1.00 d . . .
 C(8)   C  0.2813(5)   0.0934(3)   0.6432(4)   0.074(2)    Uani 1.00 d . . .
 C(9)   C  0.0910(4)   0.2117(4)   0.5860(3)   0.068(2)    Uani 1.00 d . . .
 C(10)  C  0.0910(4)   0.4125(4)   0.5055(4)   0.067(2)    Uani 1.00 d . . .
 C(11)  C  0.2804(4)   0.4858(3)   0.4574(4)   0.064(2)    Uani 1.00 d . . .
 C(12)  C  0.4712(4)   0.3664(4)   0.5134(4)   0.065(2)    Uani 1.00 d . . .
 C(13)  C  0.4076(3)   0.1693(3)   0.3313(3)   0.039(1)    Uani 1.00 d . . .
 C(14)  C  0.4553(3)   0.1055(3)   0.2820(3)   0.041(1)    Uani 1.00 d . . .
 C(15)  C  0.4026(3)   0.0211(3)   0.2391(3)   0.041(1)    Uani 1.00 d . . .
 C(16)  C  0.3037(3)   0.0038(3)   0.2468(3)   0.037(1)    Uani 1.00 d . . .
 C(17)  C  0.2589(3)   0.0712(2)   0.2970(3)   0.0280(10)  Uani 1.00 d . . .
 C(18)  C  0.1521(3)   0.0641(3)   0.3021(3)   0.030(1)    Uani 1.00 d . . .
 C(19)  C  0.0836(4)   -0.0126(3)  0.2606(3)   0.038(1)    Uani 1.00 d . . .
 C(20)  C  -0.0187(4)  -0.0074(3)  0.2615(3)   0.047(1)    Uani 1.00 d . . .
 C(21)  C  -0.0517(3)  0.0755(3)   0.3017(3)   0.049(1)    Uani 1.00 d . . .
 C(22)  C  0.0189(3)   0.1480(3)   0.3437(3)   0.043(1)    Uani 1.00 d . . .
 C(23)  C  0.2350(5)   -0.1878(5)  0.4972(5)   0.074(2)    Uani 1.00 d . . .
 H(1)   H  0.200(3)    0.300(3)    0.327(3)    0.054(10)   Uiso 1.00 calc . . .
 H(2)   H  0.2974      0.0424      0.6028      0.0888      Uiso 1.00 calc . . .
 H(3)   H  0.3326      0.0944      0.7080      0.0888      Uiso 1.00 calc . . .
 H(4)   H  0.2143      0.0814      0.6515      0.0888      Uiso 1.00 calc . . .
 H(5)   H  0.0705      0.1509      0.5512      0.0819      Uiso 1.00 calc . . .
 H(6)   H  0.0360      0.2586      0.5637      0.0819      Uiso 1.00 calc . . .
 H(7)   H  0.1056      0.2013      0.6571      0.0819      Uiso 1.00 calc . . .
 H(8)   H  0.0373      0.3770      0.5227      0.0809      Uiso 1.00 calc . . .
 H(9)   H  0.0667      0.4321      0.4361      0.0809      Uiso 1.00 calc . . .
 H(10)  H  0.1091      0.4696      0.5473      0.0809      Uiso 1.00 calc . . .
 H(11)  H  0.2134      0.5158      0.4450      0.0773      Uiso 1.00 calc . . .
 H(12)  H  0.3315      0.5252      0.5040      0.0773      Uiso 1.00 calc . . .
 H(13)  H  0.2972      0.4804      0.3953      0.0773      Uiso 1.00 calc . . .
 H(14)  H  0.4584      0.4302      0.4835      0.0781      Uiso 1.00 calc . . .
 H(15)  H  0.5222      0.3710      0.5782      0.0781      Uiso 1.00 calc . . .
 H(16)  H  0.4962      0.3237      0.4709      0.0781      Uiso 1.00 calc . . .
 H(17)  H  0.5210      0.2004      0.5752      0.0786      Uiso 1.00 calc . . .
 H(18)  H  0.4913      0.1522      0.6650      0.0786      Uiso 1.00 calc . . .
 H(19)  H  0.4532      0.1051      0.5575      0.0786      Uiso 1.00 calc . . .
 H(20)  H  0.4441      0.2278      0.3600      0.0469      Uiso 1.00 calc . . .
 H(21)  H  0.5234      0.1190      0.2774      0.0489      Uiso 1.00 calc . . .
 H(22)  H  0.4340      -0.0246     0.2046      0.0489      Uiso 1.00 calc . . .
 H(23)  H  0.2664      -0.0541     0.2176      0.0441      Uiso 1.00 calc . . .
 H(24)  H  0.1074      -0.0684     0.2318      0.0460      Uiso 1.00 calc . . .
 H(25)  H  -0.0660     -0.0601     0.2349      0.0566      Uiso 1.00 calc . . .
 H(26)  H  -0.1229     0.0820      0.3002      0.0584      Uiso 1.00 calc . . .
 H(27)  H  -0.0050     0.2049      0.3709      0.0520      Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Ru(1)  0.0264(1)   0.0261(2)   0.0273(1)   -0.0016(2)  0.0067(1)   -0.0024(1) 
 S(1)   0.0355(6)   0.0407(6)   0.0686(7)   0.0025(5)   0.0168(5)   0.0122(6)  
 F(1)   0.082(3)    0.125(3)    0.129(3)    0.000(2)    0.055(3)    0.058(2)   
 F(2)   0.063(2)    0.115(3)    0.124(3)    0.019(2)    0.018(2)    0.066(2)   
 F(3)   0.215(5)    0.152(4)    0.067(2)    0.003(4)    0.018(3)    -0.018(3)  
 O(1)   0.044(2)    0.050(2)    0.098(3)    0.014(2)    0.023(2)    0.011(2)   
 O(2)   0.060(3)    0.064(2)    0.082(3)    0.000(2)    0.024(2)    -0.009(2)  
 O(3)   0.042(2)    0.060(2)    0.106(3)    -0.009(2)   0.020(2)    0.026(2)   
 N(1)   0.029(2)    0.032(2)    0.026(2)    -0.002(1)   0.010(1)    -0.003(1)  
 N(2)   0.027(2)    0.035(2)    0.027(2)    -0.004(1)   0.006(1)    -0.004(1)  
 C(1)   0.033(2)    0.042(2)    0.030(2)    0.008(2)    0.001(2)    -0.005(2)  
 C(2)   0.054(3)    0.030(2)    0.033(2)    -0.002(2)   0.011(2)    -0.001(2)  
 C(3)   0.034(2)    0.051(2)    0.023(2)    -0.011(2)   0.008(2)    -0.007(2)  
 C(4)   0.033(2)    0.041(2)    0.029(2)    0.012(2)    0.001(2)    -0.008(2)  
 C(5)   0.048(3)    0.028(2)    0.030(2)    -0.005(2)   0.004(2)    -0.006(2)  
 C(6)   0.032(2)    0.041(2)    0.035(2)    -0.007(2)   0.010(2)    -0.008(2)  
 C(7)   0.047(3)    0.081(3)    0.061(3)    0.025(3)    0.004(3)    0.004(3)   
 C(8)   0.117(5)    0.044(3)    0.066(4)    0.002(3)    0.035(4)    0.015(2)   
 C(9)   0.054(3)    0.112(4)    0.042(3)    -0.019(3)   0.020(3)    -0.004(3)  
 C(10)  0.059(4)    0.086(4)    0.054(3)    0.031(3)    0.012(3)    -0.011(3)  
 C(11)  0.089(4)    0.030(2)    0.061(3)    -0.006(2)   0.002(3)    0.000(2)   
 C(12)  0.054(4)    0.075(3)    0.071(4)    -0.031(3)   0.027(3)    -0.026(3)  
 C(13)  0.033(3)    0.046(2)    0.039(2)    -0.007(2)   0.012(2)    -0.004(2)  
 C(14)  0.029(2)    0.055(3)    0.038(2)    0.004(2)    0.011(2)    -0.003(2)  
 C(15)  0.039(3)    0.045(2)    0.038(2)    0.010(2)    0.010(2)    -0.002(2)  
 C(16)  0.043(3)    0.031(2)    0.035(2)    0.001(2)    0.009(2)    -0.002(2)  
 C(17)  0.031(2)    0.028(2)    0.023(2)    0.001(2)    0.005(2)    0.002(1)   
 C(18)  0.034(2)    0.031(2)    0.025(2)    -0.002(2)   0.006(2)    0.001(2)   
 C(19)  0.044(3)    0.035(2)    0.033(2)    -0.011(2)   0.007(2)    -0.002(2)  
 C(20)  0.046(3)    0.054(3)    0.038(3)    -0.023(2)   0.007(2)    -0.008(2)  
 C(21)  0.031(3)    0.075(3)    0.041(3)    -0.013(2)   0.013(2)    -0.011(2)  
 C(22)  0.034(3)    0.055(3)    0.039(2)    -0.004(2)   0.009(2)    -0.013(2)  
 C(23)  0.063(4)    0.086(4)    0.074(4)    0.008(3)    0.022(3)    0.023(3)   
#------------------------------------------------------------------------------
_computing_data_collection            'CRYSTALCLEAR'
_computing_cell_refinement            'CRYSTALCLEAR'
_computing_data_reduction             'teXsan Ver. 1.11'
_computing_structure_solution          SIR92
_computing_structure_refinement       'teXsan Ver. 1.10'
_computing_publication_material       'teXsan Ver. 1.11'
_computing_molecular_graphics          ?
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;
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
 Ru(1)     N(1)      2.077(3)   . . yes
 Ru(1)     N(2)      2.071(3)   . . yes
 Ru(1)     C(1)      2.257(4)   . . yes
 Ru(1)     C(2)      2.312(4)   . . yes
 Ru(1)     C(3)      2.233(3)   . . yes
 Ru(1)     C(4)      2.219(4)   . . yes
 Ru(1)     C(5)      2.197(3)   . . yes
 Ru(1)     C(6)      2.218(4)   . . yes
 S(1)      O(1)      1.436(3)   . . yes
 S(1)      O(2)      1.439(3)   . . yes
 S(1)      O(3)      1.439(3)   . . yes
 S(1)      C(23)     1.805(6)   . . yes
 F(1)      C(23)     1.332(6)   . . yes
 F(2)      C(23)     1.341(6)   . . yes
 F(3)      C(23)     1.283(6)   . . yes
 N(1)      C(13)     1.345(5)   . . yes
 N(1)      C(17)     1.360(4)   . . yes
 N(2)      C(18)     1.366(4)   . . yes
 N(2)      C(22)     1.352(5)   . . yes
 C(1)      C(2)      1.400(6)   . . yes
 C(1)      C(6)      1.441(5)   . . yes
 C(1)      C(7)      1.514(6)   . . yes
 C(2)      C(3)      1.421(5)   . . yes
 C(2)      C(8)      1.509(6)   . . yes
 C(3)      C(4)      1.424(5)   . . yes
 C(3)      C(9)      1.511(6)   . . yes
 C(4)      C(5)      1.421(6)   . . yes
 C(4)      C(10)     1.517(6)   . . yes
 C(5)      C(6)      1.411(5)   . . yes
 C(5)      C(11)     1.520(5)   . . yes
 C(6)      C(12)     1.521(6)   . . yes
 C(13)     C(14)     1.366(5)   . . yes
 C(14)     C(15)     1.378(5)   . . yes
 C(15)     C(16)     1.377(6)   . . yes
 C(16)     C(17)     1.383(5)   . . yes
 C(17)     C(18)     1.454(5)   . . yes
 C(18)     C(19)     1.388(5)   . . yes
 C(19)     C(20)     1.373(6)   . . yes
 C(20)     C(21)     1.379(6)   . . yes
 C(21)     C(22)     1.365(6)   . . yes
#------------------------------------------------------------------------------
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
   N(1)      Ru(1)     N(2)      77.1(1)    . . . yes
   N(1)      Ru(1)     C(1)      94.1(1)    . . . yes
   N(1)      Ru(1)     C(2)      111.6(1)   . . . yes
   N(1)      Ru(1)     C(3)      145.0(1)   . . . yes
   N(1)      Ru(1)     C(4)      169.7(1)   . . . yes
   N(1)      Ru(1)     C(5)      132.8(1)   . . . yes
   N(1)      Ru(1)     C(6)      102.6(1)   . . . yes
   N(2)      Ru(1)     C(1)      132.0(1)   . . . yes
   N(2)      Ru(1)     C(2)      104.0(1)   . . . yes
   N(2)      Ru(1)     C(3)      95.4(1)    . . . yes
   N(2)      Ru(1)     C(4)      113.2(1)   . . . yes
   N(2)      Ru(1)     C(5)      147.6(1)   . . . yes
   N(2)      Ru(1)     C(6)      169.5(1)   . . . yes
   C(1)      Ru(1)     C(2)      35.7(1)    . . . yes
   C(1)      Ru(1)     C(3)      65.4(1)    . . . yes
   C(1)      Ru(1)     C(4)      78.6(1)    . . . yes
   C(1)      Ru(1)     C(5)      67.1(1)    . . . yes
   C(1)      Ru(1)     C(6)      37.5(1)    . . . yes
   C(2)      Ru(1)     C(3)      36.4(1)    . . . yes
   C(2)      Ru(1)     C(4)      66.4(1)    . . . yes
   C(2)      Ru(1)     C(5)      78.6(1)    . . . yes
   C(2)      Ru(1)     C(6)      66.1(1)    . . . yes
   C(3)      Ru(1)     C(4)      37.3(1)    . . . yes
   C(3)      Ru(1)     C(5)      67.2(1)    . . . yes
   C(3)      Ru(1)     C(6)      78.7(1)    . . . yes
   C(4)      Ru(1)     C(5)      37.5(1)    . . . yes
   C(4)      Ru(1)     C(6)      67.2(1)    . . . yes
   C(5)      Ru(1)     C(6)      37.3(1)    . . . yes
   O(1)      S(1)      O(2)      114.2(2)   . . . yes
   O(1)      S(1)      O(3)      115.4(2)   . . . yes
   O(1)      S(1)      C(23)     103.6(2)   . . . yes
   O(2)      S(1)      O(3)      114.7(2)   . . . yes
   O(2)      S(1)      C(23)     103.5(2)   . . . yes
   O(3)      S(1)      C(23)     103.2(3)   . . . yes
   Ru(1)     N(1)      C(13)     125.9(2)   . . . yes
   Ru(1)     N(1)      C(17)     116.0(2)   . . . yes
   C(13)     N(1)      C(17)     118.0(3)   . . . yes
   Ru(1)     N(2)      C(18)     116.2(3)   . . . yes
   Ru(1)     N(2)      C(22)     126.3(3)   . . . yes
   C(18)     N(2)      C(22)     117.4(3)   . . . yes
   Ru(1)     C(1)      C(2)      74.3(2)    . . . yes
   Ru(1)     C(1)      C(6)      69.8(2)    . . . yes
   Ru(1)     C(1)      C(7)      129.5(3)   . . . yes
   C(2)      C(1)      C(6)      121.1(4)   . . . yes
   C(2)      C(1)      C(7)      119.7(4)   . . . yes
   C(6)      C(1)      C(7)      119.2(4)   . . . yes
   Ru(1)     C(2)      C(1)      70.0(2)    . . . yes
   Ru(1)     C(2)      C(3)      68.8(2)    . . . yes
   Ru(1)     C(2)      C(8)      133.7(3)   . . . yes
   C(1)      C(2)      C(3)      118.5(3)   . . . yes
   C(1)      C(2)      C(8)      121.5(4)   . . . yes
   C(3)      C(2)      C(8)      119.9(4)   . . . yes
   Ru(1)     C(3)      C(2)      74.8(2)    . . . yes
   Ru(1)     C(3)      C(4)      70.8(2)    . . . yes
   Ru(1)     C(3)      C(9)      130.6(3)   . . . yes
   C(2)      C(3)      C(4)      121.5(4)   . . . yes
   C(2)      C(3)      C(9)      119.1(4)   . . . yes
   C(4)      C(3)      C(9)      119.3(4)   . . . yes
   Ru(1)     C(4)      C(3)      71.9(2)    . . . yes
   Ru(1)     C(4)      C(5)      70.4(2)    . . . yes
   Ru(1)     C(4)      C(10)     133.3(3)   . . . yes
   C(3)      C(4)      C(5)      119.1(3)   . . . yes
   C(3)      C(4)      C(10)     120.3(4)   . . . yes
   C(5)      C(4)      C(10)     120.4(4)   . . . yes
   Ru(1)     C(5)      C(4)      72.0(2)    . . . yes
   Ru(1)     C(5)      C(6)      72.2(2)    . . . yes
   Ru(1)     C(5)      C(11)     129.0(3)   . . . yes
   C(4)      C(5)      C(6)      120.1(3)   . . . yes
   C(4)      C(5)      C(11)     120.8(4)   . . . yes
   C(6)      C(5)      C(11)     119.0(4)   . . . yes
   Ru(1)     C(6)      C(1)      72.7(2)    . . . yes
   Ru(1)     C(6)      C(5)      70.6(2)    . . . yes
   Ru(1)     C(6)      C(12)     133.2(3)   . . . yes
   C(1)      C(6)      C(5)      119.5(4)   . . . yes
   C(1)      C(6)      C(12)     119.7(4)   . . . yes
   C(5)      C(6)      C(12)     120.5(4)   . . . yes
   N(1)      C(13)     C(14)     123.3(4)   . . . yes
   C(13)     C(14)     C(15)     118.7(4)   . . . yes
   C(14)     C(15)     C(16)     119.2(4)   . . . yes
   C(15)     C(16)     C(17)     119.7(4)   . . . yes
   N(1)      C(17)     C(16)     121.1(4)   . . . yes
   N(1)      C(17)     C(18)     114.8(3)   . . . yes
   C(16)     C(17)     C(18)     124.0(3)   . . . yes
   N(2)      C(18)     C(17)     114.2(3)   . . . yes
   N(2)      C(18)     C(19)     121.3(4)   . . . yes
   C(17)     C(18)     C(19)     124.5(3)   . . . yes
   C(18)     C(19)     C(20)     119.7(4)   . . . yes
   C(19)     C(20)     C(21)     118.9(4)   . . . yes
   C(20)     C(21)     C(22)     119.4(4)   . . . yes
   N(2)      C(22)     C(21)     123.0(4)   . . . yes
   S(1)      C(23)     F(1)      111.2(4)   . . . yes
   S(1)      C(23)     F(2)      110.5(4)   . . . yes
   S(1)      C(23)     F(3)      113.3(4)   . . . yes
   F(1)      C(23)     F(2)      105.1(5)   . . . yes
   F(1)      C(23)     F(3)      108.2(5)   . . . yes
   F(2)      C(23)     F(3)      108.1(6)   . . . yes
#------------------------------------------------------------------------------
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
 Ru(1)     N(1)      C(13)     C(14)     175.4(3)   . . . . yes
 Ru(1)     N(1)      C(17)     C(16)     -175.3(3)  . . . . yes
 Ru(1)     N(1)      C(17)     C(18)     8.2(4)     . . . . yes
 Ru(1)     N(2)      C(18)     C(17)     -10.6(4)   . . . . yes
 Ru(1)     N(2)      C(18)     C(19)     171.9(3)   . . . . yes
 Ru(1)     N(2)      C(22)     C(21)     -173.2(3)  . . . . yes
 Ru(1)     C(1)      C(2)      C(3)      -50.5(3)   . . . . yes
 Ru(1)     C(1)      C(2)      C(8)      129.7(4)   . . . . yes
 Ru(1)     C(1)      C(6)      C(5)      54.8(3)    . . . . yes
 Ru(1)     C(1)      C(6)      C(12)     -130.4(4)  . . . . yes
 Ru(1)     C(2)      C(1)      C(6)      53.9(3)    . . . . yes
 Ru(1)     C(2)      C(1)      C(7)      -126.9(4)  . . . . yes
 Ru(1)     C(2)      C(3)      C(4)      -55.6(3)   . . . . yes
 Ru(1)     C(2)      C(3)      C(9)      128.3(3)   . . . . yes
 Ru(1)     C(3)      C(2)      C(1)      51.1(3)    . . . . yes
 Ru(1)     C(3)      C(2)      C(8)      -129.1(4)  . . . . yes
 Ru(1)     C(3)      C(4)      C(5)      -54.1(3)   . . . . yes
 Ru(1)     C(3)      C(4)      C(10)     130.2(4)   . . . . yes
 Ru(1)     C(4)      C(3)      C(2)      57.5(3)    . . . . yes
 Ru(1)     C(4)      C(3)      C(9)      -126.5(3)  . . . . yes
 Ru(1)     C(4)      C(5)      C(6)      -55.9(3)   . . . . yes
 Ru(1)     C(4)      C(5)      C(11)     125.2(4)   . . . . yes
 Ru(1)     C(5)      C(4)      C(3)      54.8(3)    . . . . yes
 Ru(1)     C(5)      C(4)      C(10)     -129.5(4)  . . . . yes
 Ru(1)     C(5)      C(6)      C(1)      -55.8(3)   . . . . yes
 Ru(1)     C(5)      C(6)      C(12)     129.4(4)   . . . . yes
 Ru(1)     C(6)      C(1)      C(2)      -56.0(3)   . . . . yes
 Ru(1)     C(6)      C(1)      C(7)      124.8(4)   . . . . yes
 Ru(1)     C(6)      C(5)      C(4)      55.9(3)    . . . . yes
 Ru(1)     C(6)      C(5)      C(11)     -125.3(3)  . . . . yes
 F(1)      C(23)     S(1)      O(1)      -60.2(5)   . . . . yes
 F(1)      C(23)     S(1)      O(2)      59.3(5)    . . . . yes
 F(1)      C(23)     S(1)      O(3)      179.2(4)   . . . . yes
 F(2)      C(23)     S(1)      O(1)      -176.5(4)  . . . . yes
 F(2)      C(23)     S(1)      O(2)      -57.0(5)   . . . . yes
 F(2)      C(23)     S(1)      O(3)      62.8(5)    . . . . yes
 F(3)      C(23)     S(1)      O(1)      61.9(5)    . . . . yes
 F(3)      C(23)     S(1)      O(2)      -178.5(5)  . . . . yes
 F(3)      C(23)     S(1)      O(3)      -58.7(5)   . . . . yes
 N(1)      Ru(1)     N(2)      C(18)     11.4(2)    . . . . yes
 N(1)      Ru(1)     N(2)      C(22)     -170.6(3)  . . . . yes
 N(1)      Ru(1)     C(1)      C(2)      -122.1(2)  . . . . yes
 N(1)      Ru(1)     C(1)      C(6)      105.4(2)   . . . . yes
 N(1)      Ru(1)     C(1)      C(7)      -6.3(4)    . . . . yes
 N(1)      Ru(1)     C(2)      C(1)      65.3(2)    . . . . yes
 N(1)      Ru(1)     C(2)      C(3)      -161.4(2)  . . . . yes
 N(1)      Ru(1)     C(2)      C(8)      -49.7(5)   . . . . yes
 N(1)      Ru(1)     C(3)      C(2)      31.1(3)    . . . . yes
 N(1)      Ru(1)     C(3)      C(4)      163.0(2)   . . . . yes
 N(1)      Ru(1)     C(3)      C(9)      -84.4(5)   . . . . yes
 N(1)      Ru(1)     C(4)      C(3)      -109.6(7)  . . . . yes
 N(1)      Ru(1)     C(4)      C(5)      21.7(8)    . . . . yes
 N(1)      Ru(1)     C(4)      C(10)     135.5(7)   . . . . yes
 N(1)      Ru(1)     C(5)      C(4)      -174.8(2)  . . . . yes
 N(1)      Ru(1)     C(5)      C(6)      -43.6(3)   . . . . yes
 N(1)      Ru(1)     C(5)      C(11)     69.6(5)    . . . . yes
 N(1)      Ru(1)     C(6)      C(1)      -80.2(2)   . . . . yes
 N(1)      Ru(1)     C(6)      C(5)      148.7(2)   . . . . yes
 N(1)      Ru(1)     C(6)      C(12)     34.7(4)    . . . . yes
 N(1)      C(13)     C(14)     C(15)     0.8(6)     . . . . yes
 N(1)      C(17)     C(16)     C(15)     -1.5(6)    . . . . yes
 N(1)      C(17)     C(18)     N(2)      1.5(4)     . . . . yes
 N(1)      C(17)     C(18)     C(19)     178.9(3)   . . . . yes
 N(2)      Ru(1)     N(1)      C(13)     172.0(3)   . . . . yes
 N(2)      Ru(1)     N(1)      C(17)     -10.5(2)   . . . . yes
 N(2)      Ru(1)     C(1)      C(2)      -45.8(3)   . . . . yes
 N(2)      Ru(1)     C(1)      C(6)      -178.3(2)  . . . . yes
 N(2)      Ru(1)     C(1)      C(7)      70.0(4)    . . . . yes
 N(2)      Ru(1)     C(2)      C(1)      146.7(2)   . . . . yes
 N(2)      Ru(1)     C(2)      C(3)      -80.0(2)   . . . . yes
 N(2)      Ru(1)     C(2)      C(8)      31.7(5)    . . . . yes
 N(2)      Ru(1)     C(3)      C(2)      106.3(2)   . . . . yes
 N(2)      Ru(1)     C(3)      C(4)      -121.9(2)  . . . . yes
 N(2)      Ru(1)     C(3)      C(9)      -9.2(4)    . . . . yes
 N(2)      Ru(1)     C(4)      C(3)      66.9(2)    . . . . yes
 N(2)      Ru(1)     C(4)      C(5)      -161.8(2)  . . . . yes
 N(2)      Ru(1)     C(4)      C(10)     -48.0(5)   . . . . yes
 N(2)      Ru(1)     C(5)      C(4)      32.4(4)    . . . . yes
 N(2)      Ru(1)     C(5)      C(6)      163.6(2)   . . . . yes
 N(2)      Ru(1)     C(5)      C(11)     -83.2(5)   . . . . yes
 N(2)      Ru(1)     C(6)      C(1)      7.1(8)     . . . . yes
 N(2)      Ru(1)     C(6)      C(5)      -124.0(7)  . . . . yes
 N(2)      Ru(1)     C(6)      C(12)     121.9(7)   . . . . yes
 N(2)      C(18)     C(17)     C(16)     -174.8(3)  . . . . yes
 N(2)      C(18)     C(19)     C(20)     3.3(6)     . . . . yes
 N(2)      C(22)     C(21)     C(20)     -0.2(7)    . . . . yes
 C(1)      Ru(1)     N(1)      C(13)     -55.8(3)   . . . . yes
 C(1)      Ru(1)     N(1)      C(17)     121.7(3)   . . . . yes
 C(1)      Ru(1)     N(2)      C(18)     -72.4(3)   . . . . yes
 C(1)      Ru(1)     N(2)      C(22)     105.5(3)   . . . . yes
 C(1)      Ru(1)     C(2)      C(3)      133.3(3)   . . . . yes
 C(1)      Ru(1)     C(2)      C(8)      -115.0(6)  . . . . yes
 C(1)      Ru(1)     C(3)      C(2)      -27.8(2)   . . . . yes
 C(1)      Ru(1)     C(3)      C(4)      104.0(2)   . . . . yes
 C(1)      Ru(1)     C(3)      C(9)      -143.3(5)  . . . . yes
 C(1)      Ru(1)     C(4)      C(3)      -64.1(2)   . . . . yes
 C(1)      Ru(1)     C(4)      C(5)      67.2(2)    . . . . yes
 C(1)      Ru(1)     C(4)      C(10)     -179.0(5)  . . . . yes
 C(1)      Ru(1)     C(5)      C(4)      -101.3(2)  . . . . yes
 C(1)      Ru(1)     C(5)      C(6)      29.9(2)    . . . . yes
 C(1)      Ru(1)     C(5)      C(11)     143.1(5)   . . . . yes
 C(1)      Ru(1)     C(6)      C(5)      -131.1(3)  . . . . yes
 C(1)      Ru(1)     C(6)      C(12)     114.8(5)   . . . . yes
 C(1)      C(2)      Ru(1)     C(3)      -133.3(3)  . . . . yes
 C(1)      C(2)      Ru(1)     C(4)      -103.8(2)  . . . . yes
 C(1)      C(2)      Ru(1)     C(5)      -66.4(2)   . . . . yes
 C(1)      C(2)      Ru(1)     C(6)      -29.5(2)   . . . . yes
 C(1)      C(2)      C(3)      C(4)      -4.5(5)    . . . . yes
 C(1)      C(2)      C(3)      C(9)      179.4(4)   . . . . yes
 C(1)      C(6)      Ru(1)     C(2)      28.1(2)    . . . . yes
 C(1)      C(6)      Ru(1)     C(3)      64.0(2)    . . . . yes
 C(1)      C(6)      Ru(1)     C(4)      101.3(2)   . . . . yes
 C(1)      C(6)      Ru(1)     C(5)      131.1(3)   . . . . yes
 C(1)      C(6)      C(5)      C(4)      0.1(5)     . . . . yes
 C(1)      C(6)      C(5)      C(11)     178.9(3)   . . . . yes
 C(2)      Ru(1)     N(1)      C(13)     -87.9(3)   . . . . yes
 C(2)      Ru(1)     N(1)      C(17)     89.6(3)    . . . . yes
 C(2)      Ru(1)     N(2)      C(18)     -97.9(3)   . . . . yes
 C(2)      Ru(1)     N(2)      C(22)     80.0(3)    . . . . yes
 C(2)      Ru(1)     C(1)      C(6)      -132.4(3)  . . . . yes
 C(2)      Ru(1)     C(1)      C(7)      115.8(5)   . . . . yes
 C(2)      Ru(1)     C(3)      C(4)      131.8(3)   . . . . yes
 C(2)      Ru(1)     C(3)      C(9)      -115.5(5)  . . . . yes
 C(2)      Ru(1)     C(4)      C(3)      -28.8(2)   . . . . yes
 C(2)      Ru(1)     C(4)      C(5)      102.5(3)   . . . . yes
 C(2)      Ru(1)     C(4)      C(10)     -143.7(5)  . . . . yes
 C(2)      Ru(1)     C(5)      C(4)      -65.9(2)   . . . . yes
 C(2)      Ru(1)     C(5)      C(6)      65.4(2)    . . . . yes
 C(2)      Ru(1)     C(5)      C(11)     178.6(5)   . . . . yes
 C(2)      Ru(1)     C(6)      C(5)      -103.0(3)  . . . . yes
 C(2)      Ru(1)     C(6)      C(12)     142.9(5)   . . . . yes
 C(2)      C(1)      Ru(1)     C(3)      28.3(2)    . . . . yes
 C(2)      C(1)      Ru(1)     C(4)      65.2(2)    . . . . yes
 C(2)      C(1)      Ru(1)     C(5)      102.8(2)   . . . . yes
 C(2)      C(1)      Ru(1)     C(6)      132.4(3)   . . . . yes
 C(2)      C(1)      C(6)      C(5)      -1.3(6)    . . . . yes
 C(2)      C(1)      C(6)      C(12)     173.6(4)   . . . . yes
 C(2)      C(3)      Ru(1)     C(4)      -131.8(3)  . . . . yes
 C(2)      C(3)      Ru(1)     C(5)      -102.1(3)  . . . . yes
 C(2)      C(3)      Ru(1)     C(6)      -64.9(2)   . . . . yes
 C(2)      C(3)      C(4)      C(5)      3.3(5)     . . . . yes
 C(2)      C(3)      C(4)      C(10)     -172.4(4)  . . . . yes
 C(3)      Ru(1)     N(1)      C(13)     -107.1(3)  . . . . yes
 C(3)      Ru(1)     N(1)      C(17)     70.3(3)    . . . . yes
 C(3)      Ru(1)     N(2)      C(18)     -133.9(3)  . . . . yes
 C(3)      Ru(1)     N(2)      C(22)     44.1(3)    . . . . yes
 C(3)      Ru(1)     C(1)      C(6)      -104.1(2)  . . . . yes
 C(3)      Ru(1)     C(1)      C(7)      144.2(4)   . . . . yes
 C(3)      Ru(1)     C(2)      C(8)      111.7(6)   . . . . yes
 C(3)      Ru(1)     C(4)      C(5)      131.3(3)   . . . . yes
 C(3)      Ru(1)     C(4)      C(10)     -114.9(5)  . . . . yes
 C(3)      Ru(1)     C(5)      C(4)      -29.6(2)   . . . . yes
 C(3)      Ru(1)     C(5)      C(6)      101.6(2)   . . . . yes
 C(3)      Ru(1)     C(5)      C(11)     -145.1(5)  . . . . yes
 C(3)      Ru(1)     C(6)      C(5)      -67.1(2)   . . . . yes
 C(3)      Ru(1)     C(6)      C(12)     178.9(4)   . . . . yes
 C(3)      C(2)      Ru(1)     C(4)      29.5(2)    . . . . yes
 C(3)      C(2)      Ru(1)     C(5)      66.9(2)    . . . . yes
 C(3)      C(2)      Ru(1)     C(6)      103.9(2)   . . . . yes
 C(3)      C(2)      C(1)      C(6)      3.4(5)     . . . . yes
 C(3)      C(2)      C(1)      C(7)      -177.4(4)  . . . . yes
 C(3)      C(4)      Ru(1)     C(5)      -131.3(3)  . . . . yes
 C(3)      C(4)      Ru(1)     C(6)      -101.7(2)  . . . . yes
 C(3)      C(4)      C(5)      C(6)      -1.1(5)    . . . . yes
 C(3)      C(4)      C(5)      C(11)     -179.9(3)  . . . . yes
 C(4)      Ru(1)     N(1)      C(13)     -11.3(9)   . . . . yes
 C(4)      Ru(1)     N(1)      C(17)     166.2(6)   . . . . yes
 C(4)      Ru(1)     N(2)      C(18)     -167.9(2)  . . . . yes
 C(4)      Ru(1)     N(2)      C(22)     10.0(4)    . . . . yes
 C(4)      Ru(1)     C(1)      C(6)      -67.2(2)   . . . . yes
 C(4)      Ru(1)     C(1)      C(7)      -179.0(4)  . . . . yes
 C(4)      Ru(1)     C(2)      C(8)      141.2(5)   . . . . yes
 C(4)      Ru(1)     C(3)      C(9)      112.6(5)   . . . . yes
 C(4)      Ru(1)     C(5)      C(6)      131.2(3)   . . . . yes
 C(4)      Ru(1)     C(5)      C(11)     -115.5(5)  . . . . yes
 C(4)      Ru(1)     C(6)      C(5)      -29.8(2)   . . . . yes
 C(4)      Ru(1)     C(6)      C(12)     -143.9(5)  . . . . yes
 C(4)      C(3)      Ru(1)     C(5)      29.8(2)    . . . . yes
 C(4)      C(3)      Ru(1)     C(6)      67.0(2)    . . . . yes
 C(4)      C(3)      C(2)      C(8)      175.3(4)   . . . . yes
 C(4)      C(5)      Ru(1)     C(6)      -131.2(3)  . . . . yes
 C(4)      C(5)      C(6)      C(12)     -174.7(4)  . . . . yes
 C(5)      Ru(1)     N(1)      C(13)     6.6(4)     . . . . yes
 C(5)      Ru(1)     N(1)      C(17)     -176.0(2)  . . . . yes
 C(5)      Ru(1)     N(2)      C(18)     171.3(3)   . . . . yes
 C(5)      Ru(1)     N(2)      C(22)     -10.8(5)   . . . . yes
 C(5)      Ru(1)     C(1)      C(6)      -29.7(2)   . . . . yes
 C(5)      Ru(1)     C(1)      C(7)      -141.4(4)  . . . . yes
 C(5)      Ru(1)     C(2)      C(8)      178.6(5)   . . . . yes
 C(5)      Ru(1)     C(3)      C(9)      142.4(5)   . . . . yes
 C(5)      Ru(1)     C(4)      C(10)     113.8(5)   . . . . yes
 C(5)      Ru(1)     C(6)      C(12)     -114.1(5)  . . . . yes
 C(5)      C(4)      Ru(1)     C(6)      29.6(2)    . . . . yes
 C(5)      C(4)      C(3)      C(9)      179.4(3)   . . . . yes
 C(5)      C(6)      C(1)      C(7)      179.6(4)   . . . . yes
 C(6)      Ru(1)     N(1)      C(13)     -18.8(3)   . . . . yes
 C(6)      Ru(1)     N(1)      C(17)     158.7(2)   . . . . yes
 C(6)      Ru(1)     N(2)      C(18)     -78.2(8)   . . . . yes
 C(6)      Ru(1)     N(2)      C(22)     99.7(8)    . . . . yes
 C(6)      Ru(1)     C(1)      C(7)      -111.7(5)  . . . . yes
 C(6)      Ru(1)     C(2)      C(8)      -144.4(5)  . . . . yes
 C(6)      Ru(1)     C(3)      C(9)      179.6(4)   . . . . yes
 C(6)      Ru(1)     C(4)      C(10)     143.4(5)   . . . . yes
 C(6)      Ru(1)     C(5)      C(11)     113.2(5)   . . . . yes
 C(6)      C(1)      C(2)      C(8)      -176.4(4)  . . . . yes
 C(6)      C(5)      C(4)      C(10)     174.6(4)   . . . . yes
 C(7)      C(1)      C(2)      C(8)      2.8(6)     . . . . yes
 C(7)      C(1)      C(6)      C(12)     -5.6(5)    . . . . yes
 C(8)      C(2)      C(3)      C(9)      -0.8(6)    . . . . yes
 C(9)      C(3)      C(4)      C(10)     3.7(5)     . . . . yes
 C(10)     C(4)      C(5)      C(11)     -4.2(6)    . . . . yes
 C(11)     C(5)      C(6)      C(12)     4.1(6)     . . . . yes
 C(13)     N(1)      C(17)     C(16)     2.4(5)     . . . . yes
 C(13)     N(1)      C(17)     C(18)     -174.1(3)  . . . . yes
 C(13)     C(14)     C(15)     C(16)     0.2(6)     . . . . yes
 C(14)     C(13)     N(1)      C(17)     -2.0(6)    . . . . yes
 C(14)     C(15)     C(16)     C(17)     0.1(6)     . . . . yes
 C(15)     C(16)     C(17)     C(18)     174.7(4)   . . . . yes
 C(16)     C(17)     C(18)     C(19)     2.6(6)     . . . . yes
 C(17)     C(18)     N(2)      C(22)     171.3(3)   . . . . yes
 C(17)     C(18)     C(19)     C(20)     -174.0(4)  . . . . yes
 C(18)     N(2)      C(22)     C(21)     4.7(6)     . . . . yes
 C(18)     C(19)     C(20)     C(21)     1.4(6)     . . . . yes
 C(19)     C(18)     N(2)      C(22)     -6.3(5)    . . . . yes
 C(19)     C(20)     C(21)     C(22)     -3.0(7)    . . . . yes
 C(19)     C(20)     C(21)     C(22)     -3.0(7)    . . . . yes
#------------------------------------------------------------------------------
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
 F(1)      C(7)      3.462(6)   . 3_656 ?
 F(2)      C(19)     3.302(5)   . . ?
 F(2)      C(9)      3.315(6)   . 3_556 ?
 F(2)      C(18)     3.582(4)   . . ?
 O(1)      C(15)     3.338(5)   . 4_545 ?
 O(1)      C(16)     3.413(5)   . 4_545 ?
 O(1)      C(13)     3.454(5)   . 3_656 ?
 O(1)      C(12)     3.508(6)   . 3_656 ?
 O(1)      C(14)     3.548(5)   . 3_656 ?
 O(2)      C(21)     3.379(6)   . 3_556 ?
 O(2)      C(14)     3.411(6)   . 3_656 ?
 O(2)      C(8)      3.431(5)   . . ?
 O(3)      C(16)     3.445(5)   . 4_545 ?
 O(3)      C(22)     3.455(5)   . 3_556 ?
 C(1)      C(14)     3.595(5)   . 4_555 ?
 C(5)      C(15)     3.443(5)   . 4_555 ?
 C(6)      C(14)     3.501(6)   . 4_555 ?
 C(6)      C(15)     3.522(5)   . 4_555 ?
 C(7)      C(15)     3.503(6)   . 3_656 ?
 C(10)     C(10)     3.364(9)   . 3_566 ?
#===END