data_global
_audit_creation_date                               2017-10-20
_audit_creation_method                            'by CrystalStructure 4.2.2'
_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                         'ENTER NAME'
_publ_contact_author_email                        'ENTER EMAIL ADDRESS'
_publ_contact_author_fax                          'ENTER FAX NUMBER'
_publ_contact_author_phone                        'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                           'ENTER JOURNAL NAME HERE'
_publ_requested_category
                                               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name                      ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
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
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2016). CrystalStructure. Version 4.2.2. 
    Rigaku Corporation, Tokyo, Japan.

    Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., 
    Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. and Spagna R.
    (2005). J. Appl. Cryst. 38, 381-388.
    SIR2004

    Sheldrick, G.M. (2008) SHELXL Version 2014/7, Acta Cryst. A64, 112-122.

    Rigaku (1995). ABSCOR. 
    Rigaku Corporation, 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_171019

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C26 H20 N4 O10 S2'
_chemical_formula_moiety                          'C26 H20 N4 O10 S2'
_chemical_formula_weight                           612.58
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        triclinic
_space_group_name_H-M_alt                         'P -1'
_space_group_name_Hall                            '-P 1'
_space_group_IT_number                             2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '-X,-Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                                     7.39936(19)
_cell_length_b                                     8.9486(2)
_cell_length_c                                     20.4815(6)
_cell_angle_alpha                                  78.417(2)
_cell_angle_beta                                   77.9681(18)
_cell_angle_gamma                                  76.6033(18)
_cell_volume                                       1273.60(6)
_cell_formula_units_Z                              2
_cell_measurement_reflns_used                      6125
_cell_measurement_theta_min                        4.47
_cell_measurement_theta_max                        68.22
_cell_measurement_temperature                      100
#------------------------------------------------------------------------------
_exptl_crystal_description                         block
_exptl_crystal_colour                              yellow
_exptl_crystal_size_max                            0.200
_exptl_crystal_size_mid                            0.050
_exptl_crystal_size_min                            0.050
_exptl_crystal_density_diffrn                      1.597
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               632.00
_exptl_absorpt_coefficient_mu                      2.518
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details                    'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min                    0.756
_exptl_absorpt_correction_T_max                    0.882

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        100
_diffrn_radiation_type                            'Cu K\a'
_diffrn_radiation_wavelength                       1.54187
_diffrn_measurement_device_type                   'Rigaku R-AXIS RAPID'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   10.000
_diffrn_reflns_number                              14682
_diffrn_reflns_av_R_equivalents                    0.0336
_diffrn_reflns_theta_max                           68.234
_diffrn_reflns_theta_min                           4.472
_diffrn_reflns_theta_full                          67.687
_diffrn_measured_fraction_theta_max                0.980
_diffrn_measured_fraction_theta_full               0.983
_diffrn_reflns_Laue_measured_fraction_max          0.980
_diffrn_reflns_Laue_measured_fraction_full         0.983
_diffrn_reflns_point_group_measured_fraction_max   0.980
_diffrn_reflns_point_group_measured_fraction_full  0.983
_diffrn_reflns_limit_h_min                        -8
_diffrn_reflns_limit_h_max                         8
_diffrn_reflns_limit_k_min                        -10
_diffrn_reflns_limit_k_max                         10
_diffrn_reflns_limit_l_min                        -24
_diffrn_reflns_limit_l_max                         24
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?
_reflns_number_total                               4581
_reflns_number_gt                                  3969
_reflns_threshold_expression                       F²>2.0σ(F²)
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0420
_refine_ls_R_factor_gt                             0.0356
_refine_ls_wR_factor_ref                           0.0986
_refine_ls_wR_factor_gt                            0.0934
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      mixed
_refine_ls_number_reflns                           4577
_refine_ls_number_parameters                       401
_refine_ls_goodness_of_fit_ref                     1.033
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0561P)²+0.5415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.001
_refine_diff_density_max                           0.30
_refine_diff_density_min                          -0.51
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.0181 0.0091 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'O' 'O'  0.0492 0.0322 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0311 0.0180 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'S' 'S'  0.3331 0.5567 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL 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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S1 S 0.18591(6) 1.08118(5) 1.35531(2) 0.01651(13) Uani 1 1 d . . . . .
S2 S 0.33109(6) 0.32770(5) 0.53998(2) 0.01533(12) Uani 1 1 d . . . . .
O1 O 0.28695(19) 0.53580(15) 1.16439(6) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.2198(2) 1.03899(15) 1.05755(6) 0.0257(3) Uani 1 1 d . . . . .
O3 O 0.26693(19) 0.79296(15) 0.74910(6) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.21196(19) 0.30695(15) 0.86010(6) 0.0243(3) Uani 1 1 d . . . . .
O5 O 0.29407(17) 0.96983(15) 1.40239(6) 0.0209(3) Uani 1 1 d . . . . .
O6 O -0.01422(17) 1.11662(15) 1.38349(6) 0.0229(3) Uani 1 1 d . . . . .
O7 O 0.26785(17) 1.21821(14) 1.32880(6) 0.0206(3) Uani 1 1 d . . . . .
O8 O 0.52766(16) 0.30926(14) 0.50804(6) 0.0185(3) Uani 1 1 d . . . . .
O9 O 0.20349(17) 0.43851(14) 0.49977(6) 0.0188(3) Uani 1 1 d . . . . .
O10 O 0.26819(17) 0.17892(14) 0.56106(6) 0.0193(3) Uani 1 1 d . . . . .
N1 N 0.2427(2) 0.78847(17) 1.11225(7) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.2475(2) 0.54793(17) 0.80406(7) 0.0179(3) Uani 1 1 d . . . . .
N3 N -0.4064(2) 1.1487(2) 1.39547(8) 0.0183(3) Uiso 1 1 d . . . . .
N4 N 0.9216(2) 0.2350(2) 0.50861(8) 0.0180(3) Uiso 1 1 d . . . . .
C1 C 0.2574(3) 0.4253(2) 1.04656(9) 0.0214(4) Uani 1 1 d . . . . .
H1A H 0.2661 0.3500 1.0863 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2532(2) 0.5785(2) 1.04877(9) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.2424(2) 0.6905(2) 0.98971(9) 0.0172(4) Uani 1 1 d . . . . .
C4 C 0.2341(2) 0.8491(2) 0.99029(9) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.2250(3) 0.9565(2) 0.93205(9) 0.0191(4) Uani 1 1 d . . . . .
H5A H 0.2152 1.0635 0.9336 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2624(2) 0.6277(2) 1.11347(9) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.2319(3) 0.9030(2) 1.05457(9) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.2302(2) 0.9084(2) 0.87042(9) 0.0191(4) Uani 1 1 d . . . . .
H8A H 0.2273 0.9826 0.8301 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2393(2) 0.7543(2) 0.86827(9) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.2412(2) 0.6432(2) 0.92758(9) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.2420(2) 0.4858(2) 0.92714(9) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.2488(3) 0.3793(2) 0.98545(9) 0.0207(4) Uani 1 1 d . . . . .
H12 H 0.2476 0.2737 0.9847 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2526(2) 0.7045(2) 0.80209(9) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.2320(2) 0.4371(2) 0.86233(9) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.2351(3) 0.8450(2) 1.17492(9) 0.0191(4) Uani 1 1 d . . . . .
C16 C 0.0842(2) 0.8311(2) 1.22700(9) 0.0183(4) Uani 1 1 d . . . . .
H16 H -0.0073 0.7745 1.2244 0.022 Uiso 1 1 calc R U . . .
C17 C 0.0686(2) 0.9014(2) 1.28318(9) 0.0191(4) Uani 1 1 d . . . . .
H17 H -0.0330 0.8919 1.3197 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2026(2) 0.9856(2) 1.28560(9) 0.0178(4) Uani 1 1 d . . . . .
C19 C 0.3567(3) 0.9943(2) 1.23381(9) 0.0229(4) Uani 1 1 d . . . . .
H19 H 0.4496 1.0495 1.2364 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3736(3) 0.9221(2) 1.17874(9) 0.0236(4) Uani 1 1 d . . . . .
H20 H 0.4798 0.9254 1.1436 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2676(3) 0.4971(2) 0.73901(9) 0.0182(4) Uani 1 1 d . . . . .
C22 C 0.4456(3) 0.4336(2) 0.70825(9) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.5519 0.4234 0.7292 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4673(3) 0.3846(2) 0.64617(9) 0.0228(4) Uani 1 1 d . . . . .
H23 H 0.5887 0.3401 0.6244 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3102(2) 0.4011(2) 0.61641(9) 0.0165(4) Uani 1 1 d . . . . .
C25 C 0.1319(3) 0.4683(2) 0.64724(9) 0.0193(4) Uani 1 1 d . . . . .
H25 H 0.0256 0.4810 0.6259 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1098(3) 0.5167(2) 0.70947(9) 0.0194(4) Uani 1 1 d . . . . .
H26 H -0.0111 0.5622 0.7312 0.023 Uiso 1 1 calc R U . . .
H1 H -0.394(3) 1.052(3) 1.4111(10) 0.019(5) Uiso 1 1 d . . . . .
H2 H -0.499(3) 1.185(3) 1.3711(11) 0.032(6) Uiso 1 1 d . . . . .
H3 H -0.430(3) 1.206(3) 1.4323(12) 0.040(6) Uiso 1 1 d . . . . .
H4 H -0.304(3) 1.170(3) 1.3682(12) 0.040(6) Uiso 1 1 d . . . . .
H5 H 0.884(3) 0.332(3) 0.5025(11) 0.028(6) Uiso 1 1 d . . . . .
H6 H 0.836(3) 0.176(3) 0.5366(12) 0.040(6) Uiso 1 1 d . . . . .
H7 H 1.033(3) 0.210(2) 0.5253(10) 0.022(5) Uiso 1 1 d . . . . .
H8 H 0.941(3) 0.208(3) 0.4672(12) 0.036(6) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection                        'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement                        'RAPID AUTO'
_computing_data_reduction                         'RAPID AUTO'
_computing_structure_solution
                                                'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement
                                      'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material
                                        'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics                     'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
S1 O7 1.4511(13) . ?
S1 O6 1.4581(13) . ?
S1 O5 1.4593(13) . ?
S1 C18 1.7755(18) . ?
S2 O8 1.4513(12) . ?
S2 O9 1.4544(12) . ?
S2 O10 1.4656(12) . ?
S2 C24 1.7808(18) . ?
O1 C6 1.209(2) . ?
O2 C7 1.212(2) . ?
O3 C13 1.209(2) . ?
O4 C14 1.219(2) . ?
N1 C7 1.403(2) . ?
N1 C6 1.408(2) . ?
N1 C15 1.458(2) . ?
N2 C14 1.393(2) . ?
N2 C13 1.403(2) . ?
N2 C21 1.461(2) . ?
N3 H1 0.85(2) . ?
N3 H2 0.89(2) . ?
N3 H3 0.96(2) . ?
N3 H4 0.87(3) . ?
N4 H5 0.84(2) . ?
N4 H6 0.94(2) . ?
N4 H7 0.92(2) . ?
N4 H8 0.90(2) . ?
C1 C2 1.374(3) . ?
C1 C12 1.411(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.411(2) . ?
C2 C6 1.497(2) . ?
C3 C4 1.410(2) . ?
C3 C10 1.421(2) . ?
C4 C5 1.376(3) . ?
C4 C7 1.486(2) . ?
C5 C8 1.404(3) . ?
C5 H5A 0.9500 . ?
C8 C9 1.375(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.407(2) . ?
C9 C13 1.487(2) . ?
C10 C11 1.409(2) . ?
C11 C12 1.372(2) . ?
C11 C14 1.499(2) . ?
C12 H12 0.9500 . ?
C15 C20 1.384(3) . ?
C15 C16 1.384(2) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 C26 1.385(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(2) . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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_3
 _geom_angle_publ_flag
O7 S1 O6 113.69(8) . . ?
O7 S1 O5 112.06(7) . . ?
O6 S1 O5 112.07(7) . . ?
O7 S1 C18 106.61(8) . . ?
O6 S1 C18 105.91(8) . . ?
O5 S1 C18 105.82(8) . . ?
O8 S2 O9 113.80(7) . . ?
O8 S2 O10 112.55(7) . . ?
O9 S2 O10 110.64(7) . . ?
O8 S2 C24 107.39(8) . . ?
O9 S2 C24 106.81(8) . . ?
O10 S2 C24 105.04(8) . . ?
C7 N1 C6 125.42(15) . . ?
C7 N1 C15 115.48(14) . . ?
C6 N1 C15 119.10(14) . . ?
C14 N2 C13 125.46(15) . . ?
C14 N2 C21 117.93(14) . . ?
C13 N2 C21 116.56(14) . . ?
H1 N3 H2 113.5(19) . . ?
H1 N3 H3 109.2(18) . . ?
H2 N3 H3 109.1(19) . . ?
H1 N3 H4 111(2) . . ?
H2 N3 H4 105(2) . . ?
H3 N3 H4 108(2) . . ?
H5 N4 H6 116(2) . . ?
H5 N4 H7 109.9(19) . . ?
H6 N4 H7 108.9(18) . . ?
H5 N4 H8 104.7(19) . . ?
H6 N4 H8 107(2) . . ?
H7 N4 H8 110.0(19) . . ?
C2 C1 C12 120.25(16) . . ?
C2 C1 H1A 119.9 . . ?
C12 C1 H1A 119.9 . . ?
C1 C2 C3 120.09(16) . . ?
C1 C2 C6 120.42(16) . . ?
C3 C2 C6 119.49(16) . . ?
C4 C3 C2 121.72(16) . . ?
C4 C3 C10 118.60(16) . . ?
C2 C3 C10 119.68(16) . . ?
C5 C4 C3 120.88(16) . . ?
C5 C4 C7 119.07(16) . . ?
C3 C4 C7 120.04(16) . . ?
C4 C5 C8 120.25(16) . . ?
C4 C5 H5A 119.9 . . ?
C8 C5 H5A 119.9 . . ?
O1 C6 N1 120.93(16) . . ?
O1 C6 C2 122.63(16) . . ?
N1 C6 C2 116.44(15) . . ?
O2 C7 N1 121.30(16) . . ?
O2 C7 C4 122.07(16) . . ?
N1 C7 C4 116.63(15) . . ?
C9 C8 C5 120.10(16) . . ?
C9 C8 H8A 119.9 . . ?
C5 C8 H8A 119.9 . . ?
C8 C9 C10 120.71(16) . . ?
C8 C9 C13 119.33(15) . . ?
C10 C9 C13 119.94(16) . . ?
C9 C10 C11 121.73(16) . . ?
C9 C10 C3 119.37(16) . . ?
C11 C10 C3 118.90(16) . . ?
C12 C11 C10 120.46(16) . . ?
C12 C11 C14 120.54(16) . . ?
C10 C11 C14 118.99(15) . . ?
C11 C12 C1 120.55(17) . . ?
C11 C12 H12 119.7 . . ?
C1 C12 H12 119.7 . . ?
O3 C13 N2 121.14(16) . . ?
O3 C13 C9 122.49(16) . . ?
N2 C13 C9 116.37(15) . . ?
O4 C14 N2 121.10(16) . . ?
O4 C14 C11 122.09(16) . . ?
N2 C14 C11 116.81(15) . . ?
C20 C15 C16 121.47(17) . . ?
C20 C15 N1 118.50(16) . . ?
C16 C15 N1 119.85(16) . . ?
C15 C16 C17 118.89(16) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.70(16) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.61(17) . . ?
C19 C18 S1 117.99(14) . . ?
C17 C18 S1 121.38(14) . . ?
C20 C19 C18 119.54(17) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 119.66(17) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 122.05(16) . . ?
C22 C21 N2 118.42(16) . . ?
C26 C21 N2 119.52(16) . . ?
C21 C22 C23 119.17(17) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.46(17) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.86(16) . . ?
C23 C24 S2 120.47(14) . . ?
C25 C24 S2 118.59(13) . . ?
C24 C25 C26 119.73(17) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 118.70(17) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?

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
C12 C1 C2 C3 -0.7(3) . . . . ?
C12 C1 C2 C6 -179.97(17) . . . . ?
C1 C2 C3 C4 178.75(17) . . . . ?
C6 C2 C3 C4 -2.0(3) . . . . ?
C1 C2 C3 C10 -1.8(3) . . . . ?
C6 C2 C3 C10 177.48(16) . . . . ?
C2 C3 C4 C5 179.50(17) . . . . ?
C10 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C7 -1.6(3) . . . . ?
C10 C3 C4 C7 179.01(16) . . . . ?
C3 C4 C5 C8 -2.1(3) . . . . ?
C7 C4 C5 C8 178.90(16) . . . . ?
C7 N1 C6 O1 173.56(17) . . . . ?
C15 N1 C6 O1 -5.5(3) . . . . ?
C7 N1 C6 C2 -5.9(3) . . . . ?
C15 N1 C6 C2 175.10(15) . . . . ?
C1 C2 C6 O1 5.3(3) . . . . ?
C3 C2 C6 O1 -173.97(17) . . . . ?
C1 C2 C6 N1 -175.27(16) . . . . ?
C3 C2 C6 N1 5.4(2) . . . . ?
C6 N1 C7 O2 -178.09(17) . . . . ?
C15 N1 C7 O2 1.0(3) . . . . ?
C6 N1 C7 C4 2.5(3) . . . . ?
C15 N1 C7 C4 -178.42(15) . . . . ?
C5 C4 C7 O2 1.0(3) . . . . ?
C3 C4 C7 O2 -177.97(17) . . . . ?
C5 C4 C7 N1 -179.61(16) . . . . ?
C3 C4 C7 N1 1.4(2) . . . . ?
C4 C5 C8 C9 1.7(3) . . . . ?
C5 C8 C9 C10 0.8(3) . . . . ?
C5 C8 C9 C13 -177.51(16) . . . . ?
C8 C9 C10 C11 177.11(16) . . . . ?
C13 C9 C10 C11 -4.6(3) . . . . ?
C8 C9 C10 C3 -2.9(3) . . . . ?
C13 C9 C10 C3 175.43(16) . . . . ?
C4 C3 C10 C9 2.4(3) . . . . ?
C2 C3 C10 C9 -177.03(16) . . . . ?
C4 C3 C10 C11 -177.56(16) . . . . ?
C2 C3 C10 C11 3.0(3) . . . . ?
C9 C10 C11 C12 178.33(16) . . . . ?
C3 C10 C11 C12 -1.7(3) . . . . ?
C9 C10 C11 C14 -2.7(3) . . . . ?
C3 C10 C11 C14 177.25(16) . . . . ?
C10 C11 C12 C1 -0.8(3) . . . . ?
C14 C11 C12 C1 -179.72(17) . . . . ?
C2 C1 C12 C11 2.0(3) . . . . ?
C14 N2 C13 O3 179.77(16) . . . . ?
C21 N2 C13 O3 2.3(2) . . . . ?
C14 N2 C13 C9 -0.3(3) . . . . ?
C21 N2 C13 C9 -177.79(15) . . . . ?
C8 C9 C13 O3 4.5(3) . . . . ?
C10 C9 C13 O3 -173.85(17) . . . . ?
C8 C9 C13 N2 -175.48(16) . . . . ?
C10 C9 C13 N2 6.2(2) . . . . ?
C13 N2 C14 O4 173.48(16) . . . . ?
C21 N2 C14 O4 -9.0(3) . . . . ?
C13 N2 C14 C11 -6.8(3) . . . . ?
C21 N2 C14 C11 170.70(15) . . . . ?
C12 C11 C14 O4 6.9(3) . . . . ?
C10 C11 C14 O4 -172.03(17) . . . . ?
C12 C11 C14 N2 -172.82(16) . . . . ?
C10 C11 C14 N2 8.2(2) . . . . ?
C7 N1 C15 C20 -60.4(2) . . . . ?
C6 N1 C15 C20 118.73(19) . . . . ?
C7 N1 C15 C16 114.87(19) . . . . ?
C6 N1 C15 C16 -66.0(2) . . . . ?
C20 C15 C16 C17 2.4(3) . . . . ?
N1 C15 C16 C17 -172.75(16) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 -3.0(3) . . . . ?
C16 C17 C18 S1 178.54(13) . . . . ?
O7 S1 C18 C19 32.88(16) . . . . ?
O6 S1 C18 C19 154.29(14) . . . . ?
O5 S1 C18 C19 -86.58(15) . . . . ?
O7 S1 C18 C17 -148.60(15) . . . . ?
O6 S1 C18 C17 -27.20(17) . . . . ?
O5 S1 C18 C17 91.93(16) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
S1 C18 C19 C20 -179.66(15) . . . . ?
C18 C19 C20 C15 1.4(3) . . . . ?
C16 C15 C20 C19 -3.6(3) . . . . ?
N1 C15 C20 C19 171.63(17) . . . . ?
C14 N2 C21 C22 -84.9(2) . . . . ?
C13 N2 C21 C22 92.9(2) . . . . ?
C14 N2 C21 C26 96.4(2) . . . . ?
C13 N2 C21 C26 -85.9(2) . . . . ?
C26 C21 C22 C23 -1.3(3) . . . . ?
N2 C21 C22 C23 -179.98(16) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C22 C23 C24 S2 -175.75(15) . . . . ?
O8 S2 C24 C23 -20.30(17) . . . . ?
O9 S2 C24 C23 -142.74(15) . . . . ?
O10 S2 C24 C23 99.72(16) . . . . ?
O8 S2 C24 C25 162.87(13) . . . . ?
O9 S2 C24 C25 40.43(16) . . . . ?
O10 S2 C24 C25 -77.11(15) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
S2 C24 C25 C26 175.50(13) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
N2 C21 C26 C25 179.66(16) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H1 O10 . . 2_567 2.894(2) 0.85(2) 2.08(2) 160(2) no
N3 H2 O7 . . 1_455 2.898(2) 0.89(3) 2.03(3) 166(2) no
N3 H3 O8 . . 1_466 2.856(2) 0.96(3) 1.89(3) 177(2) no
N3 H4 O3 . . 2_577 2.909(2) 0.88(3) 2.32(3) 124(3) no
N3 H4 O6 . . . 2.812(2) 0.88(3) 2.16(3) 131(2) no
N4 H5 O9 . . 2_666 2.835(2) 0.84(2) 2.00(3) 173(2) no
N4 H6 O5 . . 2_667 2.834(2) 0.94(3) 1.90(3) 169(2) no
N4 H6 O8 . . . 2.838(2) 0.94(3) 2.45(3) 104.9(17) no
N4 H7 O9 . . 1_655 3.028(3) 0.92(2) 2.56(2) 112.1(15) no
N4 H7 O10 . . 1_655 2.884(2) 0.92(2) 1.97(3) 174(2) no
N4 H8 O6 . . 1_644 2.875(3) 0.90(3) 1.98(3) 171(2) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
