data_General 
_audit_creation_date                  'Tue Jul  6 15:32:27 2004'
_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             ' Takehiko Mori'
_publ_contact_author_address
;
    
;
_publ_contact_author_email            ' takehiko@o.cc.titech.ac.jp '
_publ_contact_author_fax              ' +81-3-5734-2427 '
_publ_contact_author_phone            ' +81-3-5734-2876 '
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal               ' Solid State Communication 59, 355-359 (1986)'
_publ_requested_category              ' CHOOSE FI FM FO CI CM CO or AD'

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

_publ_section_title
;
    
;

_publ_section_title_footnote
;
    
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
  ENTER SYNOPSIS
;
#------------------------------------------------------------------------------
# TEXT 

_publ_section_abstract
;
Structural and Electrical Properties of (BEDT-TTF)(TCNQ)
T. Mori and H Inokuchi, Solid State Communication 59, 355-359 (1986). 
    This is the crystal structure of the triclinic phase of (BEDT-TTF)(TCNQ) with
segregated columns, originally reported in Solid State Communication 59, 355-359 (1986).
The structure analysis is carried out for a newly prepared crystal, and the quality of the
structure data is improved.  The original report took a little non standard crystal lattice, 
but the present cell setting is taken as the same as the original one.   
;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_references
;
    ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. 
Single Crystal Structure Analysis Software. Version 1.10.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968).
Acta Cryst. A24, 351-359.
;

_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_Cytidine_(Rigaku_Master_fo
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'C22 H12 N4 S8 '
_chemical_formula_moiety               '?'
_chemical_formula_weight               588.84
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 triclinic
_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                         23.872(7)
_cell_length_b                         7.813(6)
_cell_length_c                         6.651(5)
_cell_angle_alpha                      105.12(6)
_cell_angle_beta                       94.31(4)
_cell_angle_gamma                      89.19(4)
_cell_volume                           1194(1)
_cell_formula_units_Z                  2
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            12.5
_cell_measurement_theta_max            15.0
_cell_measurement_temperature          293.2
#------------------------------------------------------------------------------
_exptl_crystal_description            'prismatic'
_exptl_crystal_colour                 'colorless'
_exptl_crystal_size_max                0.200
_exptl_crystal_size_mid                0.200
_exptl_crystal_size_min                0.200
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          1.638
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_absorpt_coefficient_mu          0.769
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.934
_exptl_absorpt_correction_T_max        1.000
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             \w
_diffrn_reflns_number                  7512
_diffrn_reflns_av_R_equivalents        0.026
_diffrn_reflns_theta_max               29.99
_diffrn_measured_fraction_theta_max    1.0010
_diffrn_reflns_theta_full              29.99
_diffrn_measured_fraction_theta_full   1.0010
_diffrn_reflns_limit_h_min             -33
_diffrn_reflns_limit_h_max             33
_diffrn_reflns_limit_k_min             -10
_diffrn_reflns_limit_k_max             10
_diffrn_reflns_limit_l_min             -9
_diffrn_reflns_limit_l_max             0
_diffrn_standards_number              3
_diffrn_standards_interval_count      150
_diffrn_standards_decay_%             0.61
#------------------------------------------------------------------------------
# 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                   6954
_reflns_number_gt                      4973
_reflns_threshold_expression           F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef       Fsqd
_refine_ls_R_factor_gt                 0.0387
_refine_ls_wR_factor_ref               0.1152
_refine_ls_hydrogen_treatment          noref
_refine_ls_number_reflns               6954
_refine_ls_number_parameters           307
_refine_ls_goodness_of_fit_ref         1.255
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
   'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max                0.0003
_refine_diff_density_max               0.00
_refine_diff_density_min               0.00
_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)
;
  '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
 S1     S  -0.15240(2) 0.87095(9)  -0.05488(9) 0.0459(2)   Uani 1.00 d . . .
 S2     S  -0.11193(2) 0.87598(10) 0.46690(9)  0.0489(2)   Uani 1.00 d . . .
 S3     S  -0.03567(2) 0.75389(9)  -0.12777(8) 0.0410(1)   Uani 1.00 d . . .
 S4     S  -0.00329(2) 0.76286(8)  0.30917(8)  0.0401(1)   Uani 1.00 d . . .
 S5     S  0.09181(2)  0.63992(8)  -0.24571(8) 0.0364(1)   Uani 1.00 d . . .
 S6     S  0.12294(2)  0.66259(8)  0.19595(8)  0.0372(1)   Uani 1.00 d . . .
 S7     S  0.20426(2)  0.54070(10) -0.38720(9) 0.0476(2)   Uani 1.00 d . . .
 S8     S  0.24403(2)  0.59146(9)  0.13382(10) 0.0455(2)   Uani 1.00 d . . .
 N1     N  0.27491(9)  1.1312(3)   0.2983(4)   0.0563(7)   Uani 1.00 d . . .
 N2     N  0.37398(9)  1.6120(3)   0.3568(4)   0.0525(6)   Uani 1.00 d . . .
 N3     N  0.5701(1)   0.5302(3)   0.1553(4)   0.0606(7)   Uani 1.00 d . . .
 N4     N  0.66747(9)  1.0018(3)   0.2373(4)   0.0612(7)   Uani 1.00 d . . .
 C1     C  -0.19590(9) 0.8625(3)   0.1524(4)   0.0432(6)   Uani 1.00 d . . .
 C2     C  -0.17448(9) 0.9627(3)   0.3675(4)   0.0459(6)   Uani 1.00 d . . .
 C3     C  -0.08702(8) 0.8216(3)   0.0512(3)   0.0331(5)   Uani 1.00 d . . .
 C4     C  -0.07191(8) 0.8250(3)   0.2521(3)   0.0327(5)   Uani 1.00 d . . .
 C5     C  0.01677(8)  0.7258(3)   0.0557(3)   0.0321(5)   Uani 1.00 d . . .
 C6     C  0.07060(8)  0.6804(3)   0.0071(3)   0.0320(5)   Uani 1.00 d . . .
 C7     C  0.16171(8)  0.5963(3)   -0.1784(3)  0.0311(5)   Uani 1.00 d . . .
 C8     C  0.17617(8)  0.6095(3)   0.0253(3)   0.0320(5)   Uani 1.00 d . . .
 C9     C  0.2742(1)   0.5804(5)   -0.2639(5)  0.0658(9)   Uani 1.00 d . . .
 C10    C  0.2811(1)   0.6789(4)   -0.0417(4)  0.0571(8)   Uani 1.00 d . . .
 C11    C  0.31788(9)  1.1947(3)   0.3014(3)   0.0389(6)   Uani 1.00 d . . .
 C12    C  0.37286(9)  1.4621(3)   0.3364(3)   0.0381(6)   Uani 1.00 d . . .
 C13    C  0.37137(8)  1.2740(3)   0.3071(3)   0.0330(5)   Uani 1.00 d . . .
 C14    C  0.42055(8)  1.1735(3)   0.2840(3)   0.0293(5)   Uani 1.00 d . . .
 C15    C  0.41878(8)  0.9854(3)   0.2485(3)   0.0328(5)   Uani 1.00 d . . .
 C16    C  0.47433(8)  1.2559(3)   0.2962(3)   0.0311(5)   Uani 1.00 d . . .
 C17    C  0.46633(8)  0.8872(3)   0.2239(3)   0.0327(5)   Uani 1.00 d . . .
 C18    C  0.52211(8)  1.1584(3)   0.2744(3)   0.0317(5)   Uani 1.00 d . . .
 C19    C  0.52002(8)  0.9695(3)   0.2368(3)   0.0294(5)   Uani 1.00 d . . .
 C20    C  0.56918(8)  0.8691(3)   0.2153(3)   0.0322(5)   Uani 1.00 d . . .
 C21    C  0.56872(9)  0.6815(3)   0.1812(3)   0.0388(6)   Uani 1.00 d . . .
 C22    C  0.62343(9)  0.9459(3)   0.2290(4)   0.0391(6)   Uani 1.00 d . . .
 H1     H  -0.2322     0.9069      0.1217      0.0512      Uiso 1.00 calc . . .
 H2     H  -0.2000     0.7408      0.1530      0.0512      Uiso 1.00 calc . . .
 H3     H  -0.2029     0.9669      0.4611      0.0558      Uiso 1.00 calc . . .
 H4     H  -0.1666     1.0830      0.3635      0.0558      Uiso 1.00 calc . . .
 H5     H  0.2912      0.4656      -0.2737     0.0802      Uiso 1.00 calc . . .
 H6     H  0.2947      0.6401      -0.3422     0.0802      Uiso 1.00 calc . . .
 H7     H  0.2679      0.7985      -0.0311     0.0690      Uiso 1.00 calc . . .
 H8     H  0.3201      0.6862      0.0043      0.0690      Uiso 1.00 calc . . .
 H9     H  0.3833      0.9273      0.2425      0.0394      Uiso 1.00 calc . . .
 H10    H  0.4765      1.3818      0.3204      0.0376      Uiso 1.00 calc . . .
 H11    H  0.4639      0.7613      0.1984      0.0394      Uiso 1.00 calc . . .
 H12    H  0.5576      1.2168      0.2831      0.0383      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
 S1     0.0249(2)   0.0774(4)   0.0416(3)   0.0153(3)   0.0070(2)   0.0261(3)  
 S2     0.0303(3)   0.0821(5)   0.0335(3)   0.0149(3)   0.0099(2)   0.0125(3)  
 S3     0.0253(2)   0.0684(4)   0.0338(3)   0.0136(2)   0.0079(2)   0.0207(3)  
 S4     0.0232(2)   0.0659(4)   0.0318(3)   0.0092(2)   0.0044(2)   0.0137(2)  
 S5     0.0244(2)   0.0543(3)   0.0336(3)   0.0073(2)   0.0061(2)   0.0160(2)  
 S6     0.0234(2)   0.0565(3)   0.0308(2)   0.0079(2)   0.0047(2)   0.0093(2)  
 S7     0.0309(3)   0.0762(4)   0.0374(3)   0.0106(3)   0.0130(2)   0.0153(3)  
 S8     0.0216(2)   0.0702(4)   0.0517(3)   0.0057(2)   0.0040(2)   0.0285(3)  
 N1     0.033(1)    0.064(1)    0.075(2)    -0.0006(10) 0.0079(10)  0.022(1)   
 N2     0.043(1)    0.042(1)    0.073(1)    0.0049(9)   0.007(1)    0.016(1)   
 N3     0.069(2)    0.041(1)    0.071(2)    0.008(1)    0.008(1)    0.012(1)   
 N4     0.035(1)    0.067(2)    0.084(2)    -0.001(1)   0.007(1)    0.023(1)   
 C1     0.0268(10)  0.053(1)    0.051(1)    0.0042(9)   0.0073(9)   0.015(1)   
 C2     0.034(1)    0.058(1)    0.048(1)    0.013(1)    0.0143(9)   0.014(1)   
 C3     0.0207(8)   0.044(1)    0.036(1)    0.0068(8)   0.0061(7)   0.0128(9)  
 C4     0.0220(8)   0.042(1)    0.0340(10)  0.0040(8)   0.0066(7)   0.0079(8)  
 C5     0.0219(8)   0.043(1)    0.0330(10)  0.0052(8)   0.0054(7)   0.0128(8)  
 C6     0.0227(9)   0.042(1)    0.0335(10)  0.0048(8)   0.0057(7)   0.0127(8)  
 C7     0.0223(8)   0.037(1)    0.0364(10)  0.0048(7)   0.0093(7)   0.0121(8)  
 C8     0.0215(8)   0.038(1)    0.038(1)    0.0052(7)   0.0063(7)   0.0120(8)  
 C9     0.034(1)    0.101(2)    0.059(2)    -0.010(1)   0.019(1)    0.008(2)   
 C10    0.038(1)    0.077(2)    0.060(2)    -0.016(1)   0.004(1)    0.023(1)   
 C11    0.0294(10)  0.044(1)    0.044(1)    0.0054(9)   0.0064(8)   0.0114(9)  
 C12    0.0280(10)  0.045(1)    0.042(1)    0.0058(9)   0.0040(8)   0.0117(9)  
 C13    0.0282(9)   0.036(1)    0.0349(10)  0.0013(8)   0.0034(7)   0.0088(8)  
 C14    0.0269(9)   0.0326(10)  0.0278(9)   0.0008(7)   0.0027(7)   0.0068(7)  
 C15    0.0263(9)   0.034(1)    0.038(1)    -0.0031(8)  0.0032(7)   0.0085(8)  
 C16    0.0298(9)   0.0273(10)  0.0352(10)  -0.0011(7)  0.0020(7)   0.0065(8)  
 C17    0.0326(10)  0.0288(10)  0.036(1)    -0.0013(8)  0.0030(8)   0.0070(8)  
 C18    0.0255(9)   0.033(1)    0.0347(10)  -0.0020(7)  0.0004(7)   0.0062(8)  
 C19    0.0278(9)   0.0320(10)  0.0281(9)   0.0017(7)   0.0022(7)   0.0071(7)  
 C20    0.0287(9)   0.034(1)    0.0340(10)  0.0033(8)   0.0026(7)   0.0093(8)  
 C21    0.035(1)    0.041(1)    0.040(1)    0.0056(9)   0.0050(8)   0.0086(9)  
 C22    0.032(1)    0.042(1)    0.044(1)    0.0080(9)   0.0051(9)   0.0115(9)  
#------------------------------------------------------------------------------
_computing_data_collection            'WinAFC
'
_computing_cell_refinement            'WinAFC
'
_computing_data_reduction             'teXsan Ver. 1.10'
_computing_structure_solution          SIR92
_computing_structure_refinement       'teXsan Ver. 1.10'
_computing_publication_material       'teXsan Ver. 1.10'
_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
 S1        C1        1.802(2)   . . yes
 S1        C3        1.744(2)   . . yes
 S2        C2        1.784(2)   . . yes
 S2        C4        1.735(2)   . . yes
 S3        C3        1.753(2)   . . yes
 S3        C5        1.734(2)   . . yes
 S4        C4        1.745(2)   . . yes
 S4        C5        1.737(2)   . . yes
 S5        C6        1.740(2)   . . yes
 S5        C7        1.747(2)   . . yes
 S6        C6        1.735(2)   . . yes
 S6        C8        1.741(2)   . . yes
 S7        C7        1.742(2)   . . yes
 S7        C9        1.798(3)   . . yes
 S8        C8        1.742(2)   . . yes
 S8        C10       1.789(3)   . . yes
 N1        C11       1.143(3)   . . yes
 N2        C12       1.144(3)   . . yes
 N3        C21       1.150(3)   . . yes
 N4        C22       1.136(3)   . . yes
 C1        C2        1.496(3)   . . yes
 C1        H1        0.957      . . no
 C1        H2        0.958      . . no
 C2        H3        0.949      . . no
 C2        H4        0.968      . . no
 C3        C4        1.351(3)   . . yes
 C5        C6        1.368(3)   . . yes
 C7        C8        1.350(3)   . . yes
 C9        C10       1.475(4)   . . yes
 C9        H5        0.968      . . no
 C9        H6        0.949      . . no
 C10       H7        0.968      . . no
 C10       H8        0.955      . . no
 C11       C13       1.421(3)   . . yes
 C12       C13       1.432(3)   . . yes
 C13       C14       1.398(3)   . . yes
 C14       C15       1.427(3)   . . yes
 C14       C16       1.432(3)   . . yes
 C15       C17       1.357(3)   . . yes
 C15       H9        0.959      . . no
 C16       C18       1.359(3)   . . yes
 C16       H10       0.956      . . no
 C17       C19       1.429(3)   . . yes
 C17       H11       0.955      . . no
 C18       C19       1.432(3)   . . yes
 C18       H12       0.958      . . no
 C19       C20       1.398(3)   . . yes
 C20       C21       1.423(3)   . . yes
 C20       C22       1.422(3)   . . 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
   C1        S1        C3        100.5(1)   . 1_555 1_555 yes
   C2        S2        C4        102.4(1)   . 1_555 1_555 yes
   C3        S3        C5        95.37(9)   . 1_555 1_555 yes
   C4        S4        C5        95.38(9)   . 1_555 1_555 yes
   C6        S5        C7        95.11(9)   . 1_555 1_555 yes
   C6        S6        C8        95.53(9)   . 1_555 1_555 yes
   C7        S7        C9        103.5(1)   . 1_555 1_555 yes
   C8        S8        C10       97.9(1)    . 1_555 1_555 yes
   S1        C1        C2        115.9(2)   . 1_555 1_555 yes
   S1        C1        H1        108.2      . 1_555 1_555 no
   S1        C1        H2        108.1      . 1_555 1_555 no
   C2        C1        H1        108.6      . 1_555 1_555 no
   C2        C1        H2        107.6      . 1_555 1_555 no
   H1        C1        H2        108.2      . 1_555 1_555 no
   S2        C2        C1        114.9(2)   . 1_555 1_555 yes
   S2        C2        H3        108.9      . 1_555 1_555 no
   S2        C2        H4        107.8      . 1_555 1_555 no
   C1        C2        H3        109.4      . 1_555 1_555 no
   C1        C2        H4        107.6      . 1_555 1_555 no
   H3        C2        H4        108.0      . 1_555 1_555 no
   S1        C3        S3        115.4(1)   . 1_555 1_555 yes
   S1        C3        C4        127.9(1)   . 1_555 1_555 yes
   S3        C3        C4        116.7(1)   . 1_555 1_555 yes
   S2        C4        S4        113.5(1)   . 1_555 1_555 yes
   S2        C4        C3        129.3(1)   . 1_555 1_555 yes
   S4        C4        C3        117.1(1)   . 1_555 1_555 yes
   S3        C5        S4        115.4(1)   . 1_555 1_555 yes
   S3        C5        C6        122.9(2)   . 1_555 1_555 yes
   S4        C5        C6        121.7(2)   . 1_555 1_555 yes
   S5        C6        S6        115.3(1)   . 1_555 1_555 yes
   S5        C6        C5        122.8(2)   . 1_555 1_555 yes
   S6        C6        C5        121.9(2)   . 1_555 1_555 yes
   S5        C7        S7        114.7(1)   . 1_555 1_555 yes
   S5        C7        C8        117.1(1)   . 1_555 1_555 yes
   S7        C7        C8        128.1(1)   . 1_555 1_555 yes
   S6        C8        S8        117.3(1)   . 1_555 1_555 yes
   S6        C8        C7        116.9(1)   . 1_555 1_555 yes
   S8        C8        C7        125.7(1)   . 1_555 1_555 yes
   S7        C9        C10       118.5(2)   . 1_555 1_555 yes
   S7        C9        H5        107.0      . 1_555 1_555 no
   S7        C9        H6        108.0      . 1_555 1_555 no
   C10       C9        H5        106.4      . 1_555 1_555 no
   C10       C9        H6        108.6      . 1_555 1_555 no
   H5        C9        H6        108.0      . 1_555 1_555 no
   S8        C10       C9        115.9(2)   . 1_555 1_555 yes
   S8        C10       H7        107.7      . 1_555 1_555 no
   S8        C10       H8        108.4      . 1_555 1_555 no
   C9        C10       H7        107.5      . 1_555 1_555 no
   C9        C10       H8        109.4      . 1_555 1_555 no
   H7        C10       H8        107.5      . 1_555 1_555 no
   N1        C11       C13       179.6(3)   . 1_555 1_555 yes
   N2        C12       C13       179.1(2)   . 1_555 1_555 yes
   C11       C13       C12       117.0(2)   . 1_555 1_555 yes
   C11       C13       C14       121.8(2)   . 1_555 1_555 yes
   C12       C13       C14       121.1(2)   . 1_555 1_555 yes
   C13       C14       C15       121.0(2)   . 1_555 1_555 yes
   C13       C14       C16       121.2(2)   . 1_555 1_555 yes
   C15       C14       C16       117.8(2)   . 1_555 1_555 yes
   C14       C15       C17       121.3(2)   . 1_555 1_555 yes
   C14       C15       H9        119.4      . 1_555 1_555 no
   C17       C15       H9        119.3      . 1_555 1_555 no
   C14       C16       C18       121.1(2)   . 1_555 1_555 yes
   C14       C16       H10       119.2      . 1_555 1_555 no
   C18       C16       H10       119.7      . 1_555 1_555 no
   C15       C17       C19       120.9(2)   . 1_555 1_555 yes
   C15       C17       H11       119.6      . 1_555 1_555 no
   C19       C17       H11       119.5      . 1_555 1_555 no
   C16       C18       C19       120.8(2)   . 1_555 1_555 yes
   C16       C18       H12       119.5      . 1_555 1_555 no
   C19       C18       H12       119.7      . 1_555 1_555 no
   C17       C19       C18       118.1(2)   . 1_555 1_555 yes
   C17       C19       C20       121.1(2)   . 1_555 1_555 yes
   C18       C19       C20       120.8(2)   . 1_555 1_555 yes
   C19       C20       C21       122.3(2)   . 1_555 1_555 yes
   C19       C20       C22       122.9(2)   . 1_555 1_555 yes
   C21       C20       C22       114.8(2)   . 1_555 1_555 yes
   N3        C21       C20       177.9(2)   . 1_555 1_555 yes
   N4        C22       C20       177.7(2)   . 1_555 1_555 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
 S1        N1        3.233(2)   . 2_575 ?
 S1        S2        3.4027(8)  . 1_554 ?
 S2        S3        3.4707(8)  . 1_556 ?
 S6        S7        3.5886(8)  . 1_556 ?
 S7        S8        3.5114(8)  . 1_554 ?
 S8        N2        3.324(2)   . 1_545 ?
 S8        C12       3.506(2)   . 1_545 ?
 N1        C1        3.431(3)   . 2_575 ?
 N1        C2        3.595(3)   . 2_576 ?
 N2        C15       3.387(3)   . 1_565 ?
 N2        C17       3.418(3)   . 1_565 ?
 N2        C10       3.467(4)   . 1_565 ?
 N2        C18       3.508(3)   . 2_686 ?
 N3        C18       3.437(3)   . 1_545 ?
 N3        C16       3.494(3)   . 1_545 ?
 N3        C12       3.535(3)   . 2_676 ?
 N4        C10       3.383(4)   . 2_675 ?
 N4        C1        3.464(3)   . 1_655 ?
 N4        C9        3.524(4)   . 2_675 ?
 N4        C11       3.553(3)   . 2_675 ?
 C5        C5        3.502(4)   . 2_565 ?
 C13       C21       3.523(3)   . 2_676 ?
 C13       C22       3.542(3)   . 2_675 ?
 C14       C20       3.277(3)   . 2_675 ?
 C14       C22       3.383(3)   . 2_675 ?
 C14       C20       3.422(3)   . 2_676 ?
 C14       C21       3.430(3)   . 2_676 ?
 C14       C21       3.589(3)   . 2_675 ?
 C15       C22       3.432(3)   . 2_675 ?
 C15       C20       3.440(3)   . 2_676 ?
 C15       C19       3.551(3)   . 2_676 ?
 C15       C20       3.586(3)   . 2_675 ?
 C15       C22       3.594(3)   . 2_676 ?
 C16       C20       3.372(3)   . 2_675 ?
 C16       C21       3.418(3)   . 2_675 ?
 C16       C19       3.535(3)   . 2_675 ?
 C17       C18       3.272(3)   . 2_675 ?
 C17       C18       3.437(3)   . 2_676 ?
 C17       C19       3.459(3)   . 2_676 ?
 C17       C19       3.564(3)   . 2_675 ?
 C18       C19       3.363(3)   . 2_675 ?
 C19       C19       3.373(4)   . 2_675 ?
#------------------------------------------------------------------------------