# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_400K
_audit_block_doi                 10.5517/cc134wlq
_database_code_depnum_ccdc_archive 'CCDC 1017593'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_Int_Tables_number      43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.629(4)
_cell_length_b                   48.792(11)
_cell_length_c                   3.6419(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2777.2(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2217
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    400
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.934

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

_diffrn_ambient_temperature      400
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            5235
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             1529
_reflns_number_gt                1432
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0837
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1529
_refine_ls_number_parameters     100
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0401P)²+3.1791P] 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          0.000
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  620 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.09(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.21404(4) 0.120004(10) 0.6671(3) 0.0716(3) Uani 1.0 16 d . . .
S2 S 0.12244(3) 0.089438(12) 0.7005(3) 0.0701(3) Uani 1.0 16 d . . .
N1 N 0.29457(11) 0.09896(3) 0.7031(9) 0.0579(6) Uani 1.0 16 d . . .
N2 N 0.19125(11) 0.06459(3) 0.7349(8) 0.0568(6) Uani 1.0 16 d . . .
C1 C 0.27312(12) 0.07254(4) 0.7299(7) 0.0427(5) Uani 1.0 16 d . . .
C2 C 0.34013(11) 0.05155(3) 0.7565(6) 0.0353(4) Uani 1.0 16 d . . .
C3 C 0.42437(12) 0.05743(3) 0.6576(7) 0.0392(4) Uani 1.0 16 d . . .
C4 C 0.32063(12) 0.02508(4) 0.8727(7) 0.0390(5) Uani 1.0 16 d . . .
C5 C 0.48636(11) 0.03746(3) 0.6730(6) 0.0374(4) Uani 1.0 16 d . . .
C6 C 0.38235(11) 0.00506(3) 0.8845(7) 0.0378(4) Uani 1.0 16 d . . .
C7 C 0.46660(11) 0.01070(3) 0.7863(5) 0.0322(4) Uani 1.0 16 d . . .
H3 H 0.4387 0.0750 0.5807 0.0470 Uiso 1.0 16 calc R . .
H4 H 0.2650 0.0209 0.9432 0.0468 Uiso 1.0 16 calc R . .
H5 H 0.5423 0.0418 0.6072 0.0448 Uiso 1.0 16 calc R . .
H6 H 0.3676 -0.0125 0.9594 0.0453 Uiso 1.0 16 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.0709(9) yes . .
S1 N1 1.6296(18) yes . .
S2 N2 1.6255(17) yes . .
N1 C1 1.336(3) yes . .
N2 C1 1.337(3) yes . .
C1 C2 1.468(3) yes . .
C2 C3 1.395(3) yes . .
C2 C4 1.393(3) yes . .
C3 C5 1.375(3) yes . .
C4 C6 1.374(3) yes . .
C5 C7 1.404(3) yes . .
C6 C7 1.392(3) yes . .
C7 C7 1.477(3) yes . 12_655
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.33(7) yes . . .
S1 S2 N2 94.84(7) yes . . .
S1 N1 C1 114.85(14) yes . . .
S2 N2 C1 114.56(13) yes . . .
N1 C1 N2 121.41(18) yes . . .
N1 C1 C2 119.94(17) yes . . .
N2 C1 C2 118.65(17) yes . . .
C1 C2 C3 120.86(15) yes . . .
C1 C2 C4 120.72(17) yes . . .
C3 C2 C4 118.40(15) yes . . .
C2 C3 C5 120.58(15) yes . . .
C2 C4 C6 121.02(17) yes . . .
C3 C5 C7 121.06(16) yes . . .
C4 C6 C7 121.04(16) yes . . .
C5 C7 C6 117.88(15) yes . . .
C5 C7 C7 120.15(16) yes . . 12_655
C6 C7 C7 121.94(14) yes . . 12_655
C2 C3 H3 119.713 no . . .
C5 C3 H3 119.702 no . . .
C2 C4 H4 119.478 no . . .
C6 C4 H4 119.501 no . . .
C3 C5 H5 119.480 no . . .
C7 C5 H5 119.457 no . . .
C4 C6 H6 119.478 no . . .
C7 C6 H6 119.481 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 1.3(2) no . . . .
N1 S1 S2 N2 -0.73(13) no . . . .
S1 S2 N2 C1 0.13(19) no . . . .
S1 N1 C1 N2 -1.5(4) no . . . .
S1 N1 C1 C2 178.80(16) no . . . .
S2 N2 C1 N1 0.8(4) no . . . .
S2 N2 C1 C2 -179.51(16) no . . . .
N1 C1 C2 C3 -17.3(4) no . . . .
N1 C1 C2 C4 164.3(3) no . . . .
N2 C1 C2 C3 163.0(2) no . . . .
N2 C1 C2 C4 -15.4(3) no . . . .
C1 C2 C3 C5 -178.10(18) no . . . .
C1 C2 C4 C6 177.45(18) no . . . .
C3 C2 C4 C6 -1.0(3) no . . . .
C4 C2 C3 C5 0.4(3) no . . . .
C2 C3 C5 C7 0.3(3) no . . . .
C2 C4 C6 C7 1.0(4) no . . . .
C3 C5 C7 C6 -0.3(3) no . . . .
C3 C5 C7 C7 177.51(17) no . . . 12_655
C4 C6 C7 C5 -0.3(3) no . . . .
C4 C6 C7 C7 -178.12(18) no . . . 12_655
C5 C7 C7 C5 -140.26(17) no . . 12_655 12_655
C5 C7 C7 C6 37.5(3) no . . 12_655 12_655
C6 C7 C7 C5 37.5(3) no . . 12_655 12_655
C6 C7 C7 C6 -144.73(18) no . . 12_655 12_655

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.872(3) no . .
N2 C4 2.838(3) no . .
C2 C7 2.809(3) no . .
C3 C6 2.765(3) no . .
C4 C5 2.757(3) no . .
C5 C6 3.018(3) no . 12_655
S1 S2 3.3332(11) no . 3_555
S1 N1 3.149(2) no . 11_454
S2 S1 3.3332(11) no . 11_454
S2 N1 3.3655(19) no . 11_454
N1 S1 3.149(2) no . 3_555
N1 S2 3.3655(19) no . 3_555
C2 C3 3.548(3) no . 1_556
C2 C4 3.482(3) no . 1_554
C3 C2 3.548(3) no . 1_554
C4 C2 3.482(3) no . 1_556
C5 C7 3.497(3) no . 1_554
C6 C7 3.549(3) no . 1_556
C7 C5 3.497(3) no . 1_556
C7 C6 3.549(3) no . 1_554
N1 H3 2.5772 no . .
N2 H4 2.5391 no . .
C1 H3 2.6478 no . .
C1 H4 2.6397 no . .
C2 H5 3.2413 no . .
C2 H6 3.2418 no . .
C3 H4 3.2351 no . .
C4 H3 3.2363 no . .
C5 H6 3.2379 no . .
C5 H6 2.7883 no . 12_655
C6 H5 3.2361 no . .
C6 H5 2.7612 no . 12_655
C7 H3 3.2551 no . .
C7 H4 3.2413 no . .
C7 H5 2.6446 no . 12_655
C7 H6 2.6681 no . 12_655
H3 H5 2.2937 no . .
H4 H6 2.2891 no . .
H5 H6 2.3790 no . 12_655
S1 H3 2.9758 no . 11_454
S2 H3 3.2641 no . 9_455
S2 H5 3.4135 no . 9_454
S2 H5 3.0294 no . 9_455
N2 H5 3.4481 no . 9_454
N2 H5 2.9156 no . 9_455
N2 H6 2.8815 no . 4_554
C2 H3 3.5630 no . 1_556
C2 H4 3.5198 no . 1_554
C3 H3 3.4766 no . 1_556
C4 H4 3.5008 no . 1_554
C4 H4 3.0444 no . 4_554
C4 H4 3.3378 no . 4_555
C4 H6 3.3609 no . 4_554
C5 H5 3.5191 no . 1_556
C6 H4 3.0802 no . 4_554
C6 H4 3.3235 no . 4_555
C6 H6 3.4845 no . 1_554
C7 H5 3.5543 no . 1_556
C7 H6 3.5703 no . 1_554
H3 S1 2.9758 no . 3_555
H3 S2 3.2641 no . 9_554
H3 C2 3.5630 no . 1_554
H3 C3 3.4766 no . 1_554
H4 C2 3.5198 no . 1_556
H4 C4 3.5008 no . 1_556
H4 C4 3.3378 no . 4_554
H4 C4 3.0444 no . 4_555
H4 C6 3.3235 no . 4_554
H4 C6 3.0802 no . 4_555
H4 H4 2.7738 no . 4_554
H4 H4 2.7738 no . 4_555
H4 H6 2.7504 no . 4_554
H4 H6 2.8273 no . 4_555
H5 S2 3.0294 no . 9_554
H5 S2 3.4135 no . 9_555
H5 N2 2.9156 no . 9_554
H5 N2 3.4481 no . 9_555
H5 C5 3.5191 no . 1_554
H5 C7 3.5543 no . 1_554
H5 H6 3.0952 no . 12_654
H6 N2 2.8815 no . 4_555
H6 C4 3.3609 no . 4_555
H6 C6 3.4845 no . 1_556
H6 C7 3.5703 no . 1_556
H6 H4 2.8273 no . 4_554
H6 H4 2.7504 no . 4_555
H6 H5 3.0952 no . 12_656
_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_380K
_audit_block_doi                 10.5517/cc134wmr
_database_code_depnum_ccdc_archive 'CCDC 1017594'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_Int_Tables_number      43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.621(4)
_cell_length_b                   48.764(11)
_cell_length_c                   3.6313(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2766.1(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2229
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    380
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.934

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

_diffrn_ambient_temperature      380
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            5208
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             1528
_reflns_number_gt                1442
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0814
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1528
_refine_ls_number_parameters     100
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0388P)²+3.0204P] 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          0.000
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  623 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.02(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.21377(3) 0.120064(10) 0.6676(3) 0.0672(3) Uani 1.0 16 d . . .
S2 S 0.12214(3) 0.089439(11) 0.6996(3) 0.0659(3) Uani 1.0 16 d . . .
N1 N 0.29435(10) 0.09902(3) 0.7037(8) 0.0543(6) Uani 1.0 16 d . . .
N2 N 0.19103(11) 0.06457(3) 0.7337(7) 0.0532(6) Uani 1.0 16 d . . .
C1 C 0.27300(11) 0.07255(4) 0.7305(6) 0.0399(5) Uani 1.0 16 d . . .
C2 C 0.34000(11) 0.05157(3) 0.7565(6) 0.0331(4) Uani 1.0 16 d . . .
C3 C 0.42436(11) 0.05749(3) 0.6571(6) 0.0365(4) Uani 1.0 16 d . . .
C4 C 0.32047(11) 0.02507(4) 0.8733(6) 0.0365(4) Uani 1.0 16 d . . .
C5 C 0.48639(11) 0.03749(3) 0.6730(6) 0.0348(4) Uani 1.0 16 d . . .
C6 C 0.38229(11) 0.00505(3) 0.8855(6) 0.0356(4) Uani 1.0 16 d . . .
C7 C 0.46661(10) 0.01071(3) 0.7867(5) 0.0303(4) Uani 1.0 16 d . . .
H3 H 0.4387 0.0751 0.5796 0.0438 Uiso 1.0 16 calc R . .
H4 H 0.2648 0.0209 0.9439 0.0438 Uiso 1.0 16 calc R . .
H5 H 0.5424 0.0418 0.6074 0.0417 Uiso 1.0 16 calc R . .
H6 H 0.3676 -0.0126 0.9610 0.0428 Uiso 1.0 16 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.0718(8) yes . .
S1 N1 1.6293(17) yes . .
S2 N2 1.6261(17) yes . .
N1 C1 1.337(3) yes . .
N2 C1 1.338(3) yes . .
C1 C2 1.467(3) yes . .
C2 C3 1.397(3) yes . .
C2 C4 1.394(3) yes . .
C3 C5 1.376(3) yes . .
C4 C6 1.374(3) yes . .
C5 C7 1.404(3) yes . .
C6 C7 1.393(3) yes . .
C7 C7 1.476(3) yes . 12_655
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.31(7) yes . . .
S1 S2 N2 94.86(7) yes . . .
S1 N1 C1 114.92(13) yes . . .
S2 N2 C1 114.56(13) yes . . .
N1 C1 N2 121.34(17) yes . . .
N1 C1 C2 120.02(16) yes . . .
N2 C1 C2 118.64(17) yes . . .
C1 C2 C3 120.83(15) yes . . .
C1 C2 C4 120.67(16) yes . . .
C3 C2 C4 118.48(15) yes . . .
C2 C3 C5 120.47(15) yes . . .
C2 C4 C6 120.99(17) yes . . .
C3 C5 C7 121.10(16) yes . . .
C4 C6 C7 121.03(15) yes . . .
C5 C7 C6 117.92(15) yes . . .
C5 C7 C7 120.17(15) yes . . 12_655
C6 C7 C7 121.87(14) yes . . 12_655
C2 C3 H3 119.761 no . . .
C5 C3 H3 119.765 no . . .
C2 C4 H4 119.497 no . . .
C6 C4 H4 119.517 no . . .
C3 C5 H5 119.431 no . . .
C7 C5 H5 119.464 no . . .
C4 C6 H6 119.482 no . . .
C7 C6 H6 119.486 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 1.1(2) no . . . .
N1 S1 S2 N2 -0.75(12) no . . . .
S1 S2 N2 C1 0.31(18) no . . . .
S1 N1 C1 N2 -1.2(4) no . . . .
S1 N1 C1 C2 178.71(16) no . . . .
S2 N2 C1 N1 0.4(3) no . . . .
S2 N2 C1 C2 -179.45(15) no . . . .
N1 C1 C2 C3 -17.2(3) no . . . .
N1 C1 C2 C4 164.3(2) no . . . .
N2 C1 C2 C3 162.70(19) no . . . .
N2 C1 C2 C4 -15.8(3) no . . . .
C1 C2 C3 C5 -178.26(17) no . . . .
C1 C2 C4 C6 177.61(17) no . . . .
C3 C2 C4 C6 -0.9(3) no . . . .
C4 C2 C3 C5 0.3(3) no . . . .
C2 C3 C5 C7 0.4(3) no . . . .
C2 C4 C6 C7 0.9(3) no . . . .
C3 C5 C7 C6 -0.5(3) no . . . .
C3 C5 C7 C7 177.42(16) no . . . 12_655
C4 C6 C7 C5 -0.2(3) no . . . .
C4 C6 C7 C7 -178.03(17) no . . . 12_655
C5 C7 C7 C5 -140.24(16) no . . 12_655 12_655
C5 C7 C7 C6 37.5(3) no . . 12_655 12_655
C6 C7 C7 C5 37.5(3) no . . 12_655 12_655
C6 C7 C7 C6 -144.66(17) no . . 12_655 12_655

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.873(3) no . .
N2 C4 2.838(3) no . .
C2 C7 2.810(3) no . .
C3 C6 2.767(3) no . .
C4 C5 2.759(3) no . .
C5 C6 3.018(3) no . 12_655
S1 S2 3.3270(10) no . 3_555
S1 N1 3.1433(19) no . 11_454
S2 S1 3.3270(10) no . 11_454
S2 N1 3.3586(19) no . 11_454
N1 S1 3.1433(19) no . 3_555
N1 S2 3.3586(19) no . 3_555
C2 C3 3.538(3) no . 1_556
C2 C4 3.471(3) no . 1_554
C3 C2 3.538(3) no . 1_554
C4 C2 3.471(3) no . 1_556
C5 C7 3.487(3) no . 1_554
C6 C7 3.538(3) no . 1_556
C7 C5 3.487(3) no . 1_556
C7 C6 3.538(3) no . 1_554
N1 H3 2.5791 no . .
N2 H4 2.5393 no . .
C1 H3 2.6489 no . .
C1 H4 2.6392 no . .
C2 H5 3.2424 no . .
C2 H6 3.2425 no . .
C3 H4 3.2383 no . .
C4 H3 3.2398 no . .
C5 H6 3.2390 no . .
C5 H6 2.7883 no . 12_655
C6 H5 3.2377 no . .
C6 H5 2.7610 no . 12_655
C7 H3 3.2570 no . .
C7 H4 3.2425 no . .
C7 H5 2.6453 no . 12_655
C7 H6 2.6675 no . 12_655
H3 H5 2.2949 no . .
H4 H6 2.2897 no . .
H5 H6 2.3792 no . 12_655
S1 H3 2.9690 no . 11_454
S2 H3 3.2564 no . 9_455
S2 H5 3.4025 no . 9_454
S2 H5 3.0240 no . 9_455
N2 H5 3.4352 no . 9_454
N2 H5 2.9100 no . 9_455
N2 H6 2.8730 no . 4_554
C2 H3 3.5533 no . 1_556
C2 H4 3.5114 no . 1_554
C3 H3 3.4652 no . 1_556
C4 H4 3.4913 no . 1_554
C4 H4 3.0372 no . 4_554
C4 H4 3.3297 no . 4_555
C4 H6 3.3534 no . 4_554
C5 H5 3.5100 no . 1_556
C6 H4 3.0737 no . 4_554
C6 H4 3.3145 no . 4_555
C6 H6 3.4726 no . 1_554
C7 H5 3.5466 no . 1_556
C7 H6 3.5590 no . 1_554
H3 S1 2.9690 no . 3_555
H3 S2 3.2564 no . 9_554
H3 C2 3.5533 no . 1_554
H3 C3 3.4652 no . 1_554
H4 C2 3.5114 no . 1_556
H4 C4 3.4913 no . 1_556
H4 C4 3.3297 no . 4_554
H4 C4 3.0372 no . 4_555
H4 C6 3.3145 no . 4_554
H4 C6 3.0737 no . 4_555
H4 H4 2.7670 no . 4_554
H4 H4 2.7670 no . 4_555
H4 H6 2.7413 no . 4_554
H4 H6 2.8227 no . 4_555
H5 S2 3.0240 no . 9_554
H5 S2 3.4025 no . 9_555
H5 N2 2.9100 no . 9_554
H5 N2 3.4352 no . 9_555
H5 C5 3.5100 no . 1_554
H5 C7 3.5466 no . 1_554
H5 H6 3.0853 no . 12_654
H6 N2 2.8730 no . 4_555
H6 C4 3.3534 no . 4_555
H6 C6 3.4726 no . 1_556
H6 C7 3.5590 no . 1_556
H6 H4 2.8227 no . 4_554
H6 H4 2.7413 no . 4_555
H6 H5 3.0853 no . 12_656
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_360K
_audit_block_doi                 10.5517/cc134wns
_database_code_depnum_ccdc_archive 'CCDC 1017595'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_Int_Tables_number      43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.611(4)
_cell_length_b                   48.719(11)
_cell_length_c                   3.6202(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2753.4(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2239
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    360
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.933

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

_diffrn_ambient_temperature      360
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            5312
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             1524
_reflns_number_gt                1427
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0783
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1524
_refine_ls_number_parameters     100
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0350P)²+3.3091P] 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          0.000
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  615 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.21346(3) 0.120113(10) 0.6683(3) 0.0635(3) Uani 1.0 16 d . . .
S2 S 0.12185(3) 0.089435(11) 0.6983(3) 0.0624(3) Uani 1.0 16 d . . .
N1 N 0.29422(10) 0.09906(3) 0.7050(8) 0.0510(5) Uani 1.0 16 d . . .
N2 N 0.19088(11) 0.06455(3) 0.7327(7) 0.0505(6) Uani 1.0 16 d . . .
C1 C 0.27283(12) 0.07260(4) 0.7306(7) 0.0379(5) Uani 1.0 16 d . . .
C2 C 0.33992(11) 0.05158(3) 0.7567(6) 0.0310(4) Uani 1.0 16 d . . .
C3 C 0.42420(11) 0.05747(3) 0.6573(7) 0.0344(4) Uani 1.0 16 d . . .
C4 C 0.32041(12) 0.02510(4) 0.8737(6) 0.0346(4) Uani 1.0 16 d . . .
C5 C 0.48643(11) 0.03751(3) 0.6734(6) 0.0331(4) Uani 1.0 16 d . . .
C6 C 0.38229(11) 0.00504(3) 0.8863(6) 0.0334(4) Uani 1.0 16 d . . .
C7 C 0.46663(11) 0.01071(3) 0.7870(5) 0.0287(4) Uani 1.0 16 d . . .
H3 H 0.4385 0.0751 0.5793 0.0412 Uiso 1.0 16 calc R . .
H4 H 0.2647 0.0209 0.9444 0.0415 Uiso 1.0 16 calc R . .
H5 H 0.5424 0.0418 0.6081 0.0397 Uiso 1.0 16 calc R . .
H6 H 0.3676 -0.0126 0.9623 0.0400 Uiso 1.0 16 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.0714(8) yes . .
S1 N1 1.6307(17) yes . .
S2 N2 1.6269(17) yes . .
N1 C1 1.335(3) yes . .
N2 C1 1.338(3) yes . .
C1 C2 1.468(3) yes . .
C2 C3 1.394(3) yes . .
C2 C4 1.392(3) yes . .
C3 C5 1.376(3) yes . .
C4 C6 1.375(3) yes . .
C5 C7 1.403(3) yes . .
C6 C7 1.392(3) yes . .
C7 C7 1.475(3) yes . 12_655
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.34(7) yes . . .
S1 S2 N2 94.84(7) yes . . .
S1 N1 C1 114.81(14) yes . . .
S2 N2 C1 114.48(13) yes . . .
N1 C1 N2 121.51(17) yes . . .
N1 C1 C2 119.98(17) yes . . .
N2 C1 C2 118.51(17) yes . . .
C1 C2 C3 120.88(15) yes . . .
C1 C2 C4 120.68(17) yes . . .
C3 C2 C4 118.43(15) yes . . .
C2 C3 C5 120.67(15) yes . . .
C2 C4 C6 121.02(17) yes . . .
C3 C5 C7 120.97(16) yes . . .
C4 C6 C7 120.98(16) yes . . .
C5 C7 C6 117.93(15) yes . . .
C5 C7 C7 120.19(16) yes . . 12_655
C6 C7 C7 121.85(14) yes . . 12_655
C2 C3 H3 119.667 no . . .
C5 C3 H3 119.666 no . . .
C2 C4 H4 119.482 no . . .
C6 C4 H4 119.499 no . . .
C3 C5 H5 119.491 no . . .
C7 C5 H5 119.543 no . . .
C4 C6 H6 119.513 no . . .
C7 C6 H6 119.506 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 1.1(2) no . . . .
N1 S1 S2 N2 -0.76(12) no . . . .
S1 S2 N2 C1 0.29(18) no . . . .
S1 N1 C1 N2 -1.2(4) no . . . .
S1 N1 C1 C2 178.66(16) no . . . .
S2 N2 C1 N1 0.5(3) no . . . .
S2 N2 C1 C2 -179.40(15) no . . . .
N1 C1 C2 C3 -17.4(4) no . . . .
N1 C1 C2 C4 164.0(2) no . . . .
N2 C1 C2 C3 162.5(2) no . . . .
N2 C1 C2 C4 -16.1(3) no . . . .
C1 C2 C3 C5 -178.36(17) no . . . .
C1 C2 C4 C6 177.66(17) no . . . .
C3 C2 C4 C6 -0.9(3) no . . . .
C4 C2 C3 C5 0.2(3) no . . . .
C2 C3 C5 C7 0.6(3) no . . . .
C2 C4 C6 C7 0.9(4) no . . . .
C3 C5 C7 C6 -0.6(3) no . . . .
C3 C5 C7 C7 177.32(17) no . . . 12_655
C4 C6 C7 C5 -0.1(3) no . . . .
C4 C6 C7 C7 -177.99(17) no . . . 12_655
C5 C7 C7 C5 -140.37(17) no . . 12_655 12_655
C5 C7 C7 C6 37.5(3) no . . 12_655 12_655
C6 C7 C7 C5 37.5(3) no . . 12_655 12_655
C6 C7 C7 C6 -144.63(18) no . . 12_655 12_655

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.873(3) no . .
N2 C4 2.836(3) no . .
C2 C7 2.809(3) no . .
C3 C6 2.764(3) no . .
C4 C5 2.758(3) no . .
C5 C6 3.015(3) no . 12_655
S1 S2 3.3204(10) no . 3_555
S1 N1 3.1356(19) no . 11_454
S2 S1 3.3204(10) no . 11_454
S2 N1 3.3501(19) no . 11_454
N1 S1 3.1356(19) no . 3_555
N1 S2 3.3501(19) no . 3_555
C2 C3 3.527(3) no . 1_556
C2 C4 3.461(3) no . 1_554
C3 C2 3.527(3) no . 1_554
C4 C2 3.461(3) no . 1_556
C5 C7 3.478(3) no . 1_554
C6 C7 3.527(3) no . 1_556
C7 C5 3.478(3) no . 1_556
C7 C6 3.527(3) no . 1_554
N1 H3 2.5782 no . .
N2 H4 2.5365 no . .
C1 H3 2.6466 no . .
C1 H4 2.6376 no . .
C2 H5 3.2417 no . .
C2 H6 3.2416 no . .
C3 H4 3.2335 no . .
C4 H3 3.2344 no . .
C5 H6 3.2383 no . .
C5 H6 2.7860 no . 12_655
C6 H5 3.2373 no . .
C6 H5 2.7593 no . 12_655
C7 H3 3.2542 no . .
C7 H4 3.2423 no . .
C7 H5 2.6451 no . 12_655
C7 H6 2.6659 no . 12_655
H3 H5 2.2939 no . .
H4 H6 2.2908 no . .
H5 H6 2.3771 no . 12_655
S1 H3 2.9649 no . 11_454
S2 H3 3.2532 no . 9_455
S2 H5 3.3877 no . 9_454
S2 H5 3.0187 no . 9_455
N2 H5 3.4215 no . 9_454
N2 H5 2.9053 no . 9_455
N2 H6 2.8645 no . 4_554
C2 H3 3.5420 no . 1_556
C2 H4 3.5017 no . 1_554
C3 H3 3.4533 no . 1_556
C4 H4 3.4810 no . 1_554
C4 H4 3.0337 no . 4_554
C4 H4 3.3252 no . 4_555
C4 H6 3.3476 no . 4_554
C5 H5 3.5013 no . 1_556
C6 H4 3.0693 no . 4_554
C6 H4 3.3080 no . 4_555
C6 H6 3.4610 no . 1_554
C7 H5 3.5409 no . 1_556
C7 H6 3.5484 no . 1_554
H3 S1 2.9649 no . 3_555
H3 S2 3.2532 no . 9_554
H3 C2 3.5420 no . 1_554
H3 C3 3.4533 no . 1_554
H4 C2 3.5017 no . 1_556
H4 C4 3.4810 no . 1_556
H4 C4 3.3252 no . 4_554
H4 C4 3.0337 no . 4_555
H4 C6 3.3080 no . 4_554
H4 C6 3.0693 no . 4_555
H4 H4 2.7635 no . 4_554
H4 H4 2.7635 no . 4_555
H4 H6 2.7340 no . 4_554
H4 H6 2.8185 no . 4_555
H5 S2 3.0187 no . 9_554
H5 S2 3.3877 no . 9_555
H5 N2 2.9053 no . 9_554
H5 N2 3.4215 no . 9_555
H5 C5 3.5013 no . 1_554
H5 C7 3.5409 no . 1_554
H5 H6 3.0780 no . 12_654
H6 N2 2.8645 no . 4_555
H6 C4 3.3476 no . 4_555
H6 C6 3.4610 no . 1_556
H6 C7 3.5484 no . 1_556
H6 H4 2.8185 no . 4_554
H6 H4 2.7340 no . 4_555
H6 H5 3.0780 no . 12_656
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_340K
_audit_block_doi                 10.5517/cc134wpt
_database_code_depnum_ccdc_archive 'CCDC 1017596'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.606(3)
_cell_length_b                   7.2187(14)
_cell_length_c                   25.570(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.761(3)
_cell_angle_gamma                90.0000
_cell_volume                     2743.3(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5890
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    340
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.933

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

_diffrn_ambient_temperature      340
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            22169
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             12017
_reflns_number_gt                7118
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1365
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12017
_refine_ls_number_parameters     794
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0543P)²+0.3935P] 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         0.290
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5297 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.06(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78681(7) -0.0108(3) 0.32220(5) 0.0458(4) Uani 1.0 2 d . . .
S2 S 0.66422(7) -0.0208(3) 0.26054(5) 0.0513(4) Uani 1.0 2 d . . .
S3 S 0.33094(7) -0.0613(3) 0.74132(5) 0.0475(4) Uani 1.0 2 d . . .
S4 S 0.20822(7) -0.0482(3) 0.67965(5) 0.0530(4) Uani 1.0 2 d . . .
S5 S 0.46450(7) 0.11910(17) 0.17687(4) 0.0447(4) Uani 1.0 2 d . . .
S6 S 0.40365(7) 0.10848(19) 0.23853(4) 0.0491(4) Uani 1.0 2 d . . .
S7 S -0.41049(7) 0.06052(19) -0.24204(4) 0.0428(3) Uani 1.0 2 d . . .
S8 S -0.47169(7) 0.07399(19) -0.18048(4) 0.0462(4) Uani 1.0 2 d . . .
S9 S 0.28897(8) 0.2384(4) 0.32295(4) 0.0556(5) Uani 1.0 2 d . . .
S10 S 0.16649(9) 0.2259(4) 0.26131(4) 0.0560(4) Uani 1.0 2 d . . .
S11 S -0.16670(8) 0.1945(4) 0.74207(4) 0.0514(4) Uani 1.0 2 d . . .
S12 S -0.28923(8) 0.2079(4) 0.68057(4) 0.0508(4) Uani 1.0 2 d . . .
S13 S 0.96903(10) 0.3442(5) 0.17836(6) 0.0654(4) Uani 1.0 2 d . . .
S14 S 0.90816(9) 0.3304(5) 0.23989(5) 0.0604(4) Uani 1.0 2 d . . .
S15 S 0.09423(9) 0.3387(5) -0.24082(5) 0.0585(4) Uani 1.0 2 d . . .
S16 S 0.03316(10) 0.3501(5) -0.17943(5) 0.0540(4) Uani 1.0 2 d . . .
N1 N 0.7424(2) 0.0010(5) 0.37235(13) 0.0414(9) Uani 1.0 2 d . . .
N2 N 0.6047(2) -0.0084(6) 0.30287(12) 0.0427(9) Uani 1.0 2 d . . .
N3 N 0.3904(2) -0.0372(5) 0.69930(12) 0.0393(8) Uani 1.0 2 d . . .
N4 N 0.2521(2) -0.0250(6) 0.63002(13) 0.0440(9) Uani 1.0 2 d . . .
N5 N 0.3701(2) 0.1297(5) 0.12700(12) 0.0397(9) Uani 1.0 2 d . . .
N6 N 0.3013(2) 0.1203(5) 0.19635(12) 0.0427(9) Uani 1.0 2 d . . .
N7 N -0.3090(2) 0.0854(5) -0.20018(12) 0.0392(8) Uani 1.0 2 d . . .
N8 N -0.3786(2) 0.0993(5) -0.13090(12) 0.0389(9) Uani 1.0 2 d . . .
N9 N 0.2444(3) 0.2500(6) 0.37243(12) 0.0456(10) Uani 1.0 2 d . . .
N10 N 0.1064(3) 0.2372(6) 0.30351(12) 0.0473(10) Uani 1.0 2 d . . .
N11 N -0.1067(3) 0.2168(6) 0.70020(12) 0.0448(9) Uani 1.0 2 d . . .
N12 N -0.2450(3) 0.2299(6) 0.63110(12) 0.0426(9) Uani 1.0 2 d . . .
N13 N 0.8750(3) 0.3624(7) 0.12877(13) 0.0511(11) Uani 1.0 2 d . . .
N14 N 0.8062(3) 0.3485(7) 0.19787(13) 0.0464(9) Uani 1.0 2 d . . .
N15 N 0.1961(3) 0.3564(7) -0.19893(13) 0.0474(10) Uani 1.0 2 d . . .
N16 N 0.1275(3) 0.3662(6) -0.12966(13) 0.0445(10) Uani 1.0 2 d . . .
C1 C 0.6517(3) -0.0006(6) 0.35581(15) 0.0323(9) Uani 1.0 2 d . . .
C2 C 0.6055(3) 0.0091(5) 0.39804(14) 0.0279(8) Uani 1.0 2 d . . .
C3 C 0.6523(3) 0.0631(5) 0.45162(13) 0.0287(8) Uani 1.0 2 d . . .
C4 C 0.6099(3) 0.0687(5) 0.49117(13) 0.0282(8) Uani 1.0 2 d . . .
C5 C 0.5148(3) -0.0424(5) 0.38524(14) 0.0311(8) Uani 1.0 2 d . . .
C6 C 0.4724(3) -0.0362(5) 0.42537(13) 0.0296(8) Uani 1.0 2 d . . .
C7 C 0.5193(3) 0.0189(4) 0.47920(13) 0.0245(8) Uani 1.0 2 d . . .
C8 C 0.4738(3) 0.0177(4) 0.52208(13) 0.0242(8) Uani 1.0 2 d . . .
C9 C 0.5212(3) -0.0408(5) 0.57549(13) 0.0286(8) Uani 1.0 2 d . . .
C10 C 0.4795(3) -0.0521(5) 0.61555(14) 0.0303(8) Uani 1.0 2 d . . .
C11 C 0.3837(3) 0.0684(5) 0.51107(13) 0.0277(8) Uani 1.0 2 d . . .
C12 C 0.3420(3) 0.0600(5) 0.55101(14) 0.0302(8) Uani 1.0 2 d . . .
C13 C 0.3887(3) -0.0012(5) 0.60391(14) 0.0292(8) Uani 1.0 2 d . . .
C14 C 0.3424(3) -0.0220(6) 0.64641(14) 0.0330(9) Uani 1.0 2 d . . .
C15 C 0.2959(3) 0.1268(6) 0.14324(14) 0.0337(9) Uani 1.0 2 d . . .
C16 C 0.2072(3) 0.1345(5) 0.10125(14) 0.0288(8) Uani 1.0 2 d . . .
C17 C 0.2001(3) 0.1901(5) 0.04806(13) 0.0303(8) Uani 1.0 2 d . . .
C18 C 0.1181(3) 0.1935(5) 0.00793(12) 0.0298(8) Uani 1.0 2 d . . .
C19 C 0.1295(3) 0.0828(5) 0.11313(14) 0.0329(9) Uani 1.0 2 d . . .
C20 C 0.0474(3) 0.0892(5) 0.07351(13) 0.0305(8) Uani 1.0 2 d . . .
C21 C 0.0395(3) 0.1434(5) 0.01962(12) 0.0243(7) Uani 1.0 2 d . . .
C22 C -0.0481(3) 0.1421(5) -0.02322(13) 0.0248(8) Uani 1.0 2 d . . .
C23 C -0.0555(3) 0.0845(5) -0.07680(13) 0.0300(8) Uani 1.0 2 d . . .
C24 C -0.1369(3) 0.0727(6) -0.11653(14) 0.0323(8) Uani 1.0 2 d . . .
C25 C -0.1273(3) 0.1919(5) -0.01212(12) 0.0310(8) Uani 1.0 2 d . . .
C26 C -0.2092(3) 0.1841(6) -0.05266(13) 0.0322(9) Uani 1.0 2 d . . .
C27 C -0.2158(3) 0.1222(5) -0.10547(14) 0.0282(8) Uani 1.0 2 d . . .
C28 C -0.3045(3) 0.1001(5) -0.14716(14) 0.0334(9) Uani 1.0 2 d . . .
C29 C 0.1549(3) 0.2470(6) 0.35689(15) 0.0350(9) Uani 1.0 2 d . . .
C30 C 0.1085(3) 0.2559(5) 0.39858(14) 0.0285(8) Uani 1.0 2 d . . .
C31 C 0.1542(3) 0.3146(6) 0.45168(14) 0.0324(8) Uani 1.0 2 d . . .
C32 C 0.1122(3) 0.3189(6) 0.49179(14) 0.0323(8) Uani 1.0 2 d . . .
C33 C 0.0186(3) 0.2045(5) 0.38646(13) 0.0316(8) Uani 1.0 2 d . . .
C34 C -0.0240(3) 0.2127(5) 0.42683(13) 0.0315(8) Uani 1.0 2 d . . .
C35 C 0.0227(3) 0.2687(4) 0.48058(13) 0.0262(8) Uani 1.0 2 d . . .
C36 C -0.0230(3) 0.2678(5) 0.52331(14) 0.0277(8) Uani 1.0 2 d . . .
C37 C 0.0238(3) 0.2106(5) 0.57691(13) 0.0299(8) Uani 1.0 2 d . . .
C38 C -0.0191(3) 0.2004(5) 0.61688(13) 0.0311(8) Uani 1.0 2 d . . .
C39 C -0.1128(3) 0.3162(6) 0.51214(14) 0.0322(8) Uani 1.0 2 d . . .
C40 C -0.1550(3) 0.3101(6) 0.55257(14) 0.0324(9) Uani 1.0 2 d . . .
C41 C -0.1091(3) 0.2497(5) 0.60524(13) 0.0268(8) Uani 1.0 2 d . . .
C42 C -0.1551(3) 0.2324(6) 0.64696(14) 0.0343(9) Uani 1.0 2 d . . .
C43 C 0.8007(3) 0.3643(6) 0.14449(15) 0.0341(9) Uani 1.0 2 d . . .
C44 C 0.7134(3) 0.3763(5) 0.10251(14) 0.0289(8) Uani 1.0 2 d . . .
C45 C 0.7070(3) 0.4373(5) 0.04957(14) 0.0309(8) Uani 1.0 2 d . . .
C46 C 0.6249(3) 0.4451(5) 0.00965(14) 0.0313(8) Uani 1.0 2 d . . .
C47 C 0.6345(3) 0.3258(6) 0.11445(13) 0.0302(8) Uani 1.0 2 d . . .
C48 C 0.5520(3) 0.3343(6) 0.07392(13) 0.0281(8) Uani 1.0 2 d . . .
C49 C 0.5463(3) 0.3939(5) 0.02072(13) 0.0272(8) Uani 1.0 2 d . . .
C50 C 0.4569(3) 0.3937(4) -0.02233(13) 0.0259(8) Uani 1.0 2 d . . .
C51 C 0.4507(3) 0.3366(6) -0.07605(13) 0.0306(8) Uani 1.0 2 d . . .
C52 C 0.3679(3) 0.3294(6) -0.11583(13) 0.0301(8) Uani 1.0 2 d . . .
C53 C 0.3782(3) 0.4435(5) -0.01058(14) 0.0311(8) Uani 1.0 2 d . . .
C54 C 0.2959(3) 0.4365(5) -0.05056(14) 0.0308(8) Uani 1.0 2 d . . .
C55 C 0.2893(3) 0.3783(5) -0.10357(14) 0.0284(8) Uani 1.0 2 d . . .
C56 C 0.2016(3) 0.3682(6) -0.14560(14) 0.0334(9) Uani 1.0 2 d . . .
H3 H 0.7127 0.0955 0.4605 0.0345 Uiso 1.0 2 calc R . .
H4 H 0.6417 0.1063 0.5266 0.0339 Uiso 1.0 2 calc R . .
H5 H 0.4834 -0.0806 0.3499 0.0373 Uiso 1.0 2 calc R . .
H6 H 0.4120 -0.0688 0.4166 0.0355 Uiso 1.0 2 calc R . .
H9 H 0.5817 -0.0724 0.5838 0.0343 Uiso 1.0 2 calc R . .
H10 H 0.5114 -0.0935 0.6505 0.0364 Uiso 1.0 2 calc R . .
H11 H 0.3514 0.1086 0.4760 0.0333 Uiso 1.0 2 calc R . .
H12 H 0.2820 0.0954 0.5429 0.0363 Uiso 1.0 2 calc R . .
H17 H 0.2515 0.2256 0.0395 0.0364 Uiso 1.0 2 calc R . .
H18 H 0.1150 0.2296 -0.0275 0.0357 Uiso 1.0 2 calc R . .
H19 H 0.1332 0.0433 0.1484 0.0394 Uiso 1.0 2 calc R . .
H20 H -0.0041 0.0569 0.0825 0.0366 Uiso 1.0 2 calc R . .
H23 H -0.0036 0.0536 -0.0855 0.0359 Uiso 1.0 2 calc R . .
H24 H -0.1396 0.0310 -0.1514 0.0388 Uiso 1.0 2 calc R . .
H25 H -0.1247 0.2307 0.0230 0.0372 Uiso 1.0 2 calc R . .
H26 H -0.2609 0.2207 -0.0447 0.0386 Uiso 1.0 2 calc R . .
H31 H 0.2140 0.3514 0.4601 0.0388 Uiso 1.0 2 calc R . .
H32 H 0.1445 0.3563 0.5271 0.0388 Uiso 1.0 2 calc R . .
H33 H -0.0131 0.1646 0.3513 0.0380 Uiso 1.0 2 calc R . .
H34 H -0.0844 0.1806 0.4181 0.0378 Uiso 1.0 2 calc R . .
H37 H 0.0843 0.1791 0.5857 0.0358 Uiso 1.0 2 calc R . .
H38 H 0.0127 0.1601 0.6520 0.0373 Uiso 1.0 2 calc R . .
H39 H -0.1453 0.3535 0.4769 0.0386 Uiso 1.0 2 calc R . .
H40 H -0.2148 0.3469 0.5443 0.0389 Uiso 1.0 2 calc R . .
H45 H 0.7587 0.4729 0.0413 0.0371 Uiso 1.0 2 calc R . .
H46 H 0.6219 0.4854 -0.0254 0.0375 Uiso 1.0 2 calc R . .
H47 H 0.6377 0.2866 0.1496 0.0363 Uiso 1.0 2 calc R . .
H48 H 0.5000 0.3004 0.0821 0.0337 Uiso 1.0 2 calc R . .
H51 H 0.5023 0.3038 -0.0847 0.0367 Uiso 1.0 2 calc R . .
H52 H 0.3643 0.2916 -0.1512 0.0361 Uiso 1.0 2 calc R . .
H53 H 0.3815 0.4818 0.0247 0.0373 Uiso 1.0 2 calc R . .
H54 H 0.2443 0.4710 -0.0421 0.0369 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.0763(15) yes . .
S1 N1 1.635(4) yes . .
S2 N2 1.630(4) yes . .
S3 S4 2.0787(15) yes . .
S3 N3 1.629(4) yes . .
S4 N4 1.624(4) yes . .
S5 S6 2.0753(18) yes . .
S5 N5 1.630(3) yes . .
S6 N6 1.634(3) yes . .
S7 S8 2.0776(18) yes . .
S7 N7 1.629(3) yes . .
S8 N8 1.621(3) yes . .
S9 S10 2.0755(16) yes . .
S9 N9 1.621(4) yes . .
S10 N10 1.633(4) yes . .
S11 S12 2.0747(15) yes . .
S11 N11 1.632(4) yes . .
S12 N12 1.623(4) yes . .
S13 S14 2.074(3) yes . .
S13 N13 1.626(4) yes . .
S14 N14 1.631(4) yes . .
S15 S16 2.072(3) yes . .
S15 N15 1.628(4) yes . .
S16 N16 1.630(4) yes . .
N1 C1 1.348(5) yes . .
N2 C1 1.330(5) yes . .
N3 C14 1.336(5) yes . .
N4 C14 1.342(5) yes . .
N5 C15 1.345(6) yes . .
N6 C15 1.336(5) yes . .
N7 C28 1.340(5) yes . .
N8 C28 1.342(6) yes . .
N9 C29 1.331(6) yes . .
N10 C29 1.345(5) yes . .
N11 C42 1.345(5) yes . .
N12 C42 1.337(6) yes . .
N13 C43 1.337(6) yes . .
N14 C43 1.346(6) yes . .
N15 C56 1.343(5) yes . .
N16 C56 1.339(6) yes . .
C1 C2 1.472(6) yes . .
C2 C3 1.397(5) yes . .
C2 C5 1.402(6) yes . .
C3 C4 1.368(6) yes . .
C4 C7 1.398(5) yes . .
C5 C6 1.381(6) yes . .
C6 C7 1.405(5) yes . .
C7 C8 1.478(6) yes . .
C8 C9 1.405(5) yes . .
C8 C11 1.396(5) yes . .
C9 C10 1.374(6) yes . .
C10 C13 1.405(6) yes . .
C11 C12 1.369(6) yes . .
C12 C13 1.398(5) yes . .
C13 C14 1.485(6) yes . .
C15 C16 1.472(5) yes . .
C16 C17 1.390(5) yes . .
C16 C19 1.387(6) yes . .
C17 C18 1.374(5) yes . .
C18 C21 1.396(6) yes . .
C19 C20 1.371(5) yes . .
C20 C21 1.401(5) yes . .
C21 C22 1.468(4) yes . .
C22 C23 1.403(5) yes . .
C22 C25 1.396(6) yes . .
C23 C24 1.366(5) yes . .
C24 C27 1.391(6) yes . .
C25 C26 1.379(5) yes . .
C26 C27 1.396(5) yes . .
C27 C28 1.477(5) yes . .
C29 C30 1.461(7) yes . .
C30 C31 1.393(5) yes . .
C30 C33 1.392(6) yes . .
C31 C32 1.376(6) yes . .
C32 C35 1.385(6) yes . .
C33 C34 1.388(6) yes . .
C34 C35 1.404(5) yes . .
C35 C36 1.475(6) yes . .
C36 C37 1.404(5) yes . .
C36 C39 1.387(6) yes . .
C37 C38 1.384(6) yes . .
C38 C41 1.391(6) yes . .
C39 C40 1.386(6) yes . .
C40 C41 1.389(5) yes . .
C41 C42 1.461(6) yes . .
C43 C44 1.457(5) yes . .
C44 C45 1.398(6) yes . .
C44 C47 1.404(6) yes . .
C45 C46 1.374(5) yes . .
C46 C49 1.391(6) yes . .
C47 C48 1.387(5) yes . .
C48 C49 1.403(5) yes . .
C49 C50 1.490(5) yes . .
C50 C51 1.409(5) yes . .
C50 C53 1.396(6) yes . .
C51 C52 1.380(5) yes . .
C52 C55 1.401(6) yes . .
C53 C54 1.377(5) yes . .
C54 C55 1.392(6) yes . .
C55 C56 1.461(5) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.86(12) yes . . .
S1 S2 N2 94.22(12) yes . . .
S4 S3 N3 94.19(12) yes . . .
S3 S4 N4 94.98(12) yes . . .
S6 S5 N5 94.73(14) yes . . .
S5 S6 N6 94.49(14) yes . . .
S8 S7 N7 94.40(14) yes . . .
S7 S8 N8 95.05(14) yes . . .
S10 S9 N9 94.58(13) yes . . .
S9 S10 N10 94.44(12) yes . . .
S12 S11 N11 94.53(12) yes . . .
S11 S12 N12 94.74(13) yes . . .
S14 S13 N13 94.70(17) yes . . .
S13 S14 N14 94.41(15) yes . . .
S16 S15 N15 94.63(15) yes . . .
S15 S16 N16 94.58(16) yes . . .
S1 N1 C1 114.1(3) yes . . .
S2 N2 C1 115.4(3) yes . . .
S3 N3 C14 114.8(3) yes . . .
S4 N4 C14 114.2(3) yes . . .
S5 N5 C15 114.6(3) yes . . .
S6 N6 C15 114.8(3) yes . . .
S7 N7 C28 114.4(3) yes . . .
S8 N8 C28 114.2(3) yes . . .
S9 N9 C29 115.3(3) yes . . .
S10 N10 C29 114.5(3) yes . . .
S11 N11 C42 114.5(3) yes . . .
S12 N12 C42 114.9(3) yes . . .
S13 N13 C43 115.2(3) yes . . .
S14 N14 C43 115.0(3) yes . . .
S15 N15 C56 114.9(3) yes . . .
S16 N16 C56 114.9(3) yes . . .
N1 C1 N2 121.4(4) yes . . .
N1 C1 C2 118.2(3) yes . . .
N2 C1 C2 120.4(4) yes . . .
C1 C2 C3 120.4(4) yes . . .
C1 C2 C5 120.1(3) yes . . .
C3 C2 C5 119.5(4) yes . . .
C2 C3 C4 120.4(4) yes . . .
C3 C4 C7 121.0(3) yes . . .
C2 C5 C6 119.8(3) yes . . .
C5 C6 C7 120.8(4) yes . . .
C4 C7 C6 118.5(4) yes . . .
C4 C7 C8 121.5(3) yes . . .
C6 C7 C8 120.0(4) yes . . .
C7 C8 C9 119.5(4) yes . . .
C7 C8 C11 122.1(3) yes . . .
C9 C8 C11 118.3(4) yes . . .
C8 C9 C10 120.9(4) yes . . .
C9 C10 C13 120.2(3) yes . . .
C8 C11 C12 121.1(3) yes . . .
C11 C12 C13 120.6(4) yes . . .
C10 C13 C12 118.8(4) yes . . .
C10 C13 C14 120.2(3) yes . . .
C12 C13 C14 120.9(4) yes . . .
N3 C14 N4 121.8(4) yes . . .
N3 C14 C13 120.1(4) yes . . .
N4 C14 C13 118.2(3) yes . . .
N5 C15 N6 121.4(3) yes . . .
N5 C15 C16 118.8(4) yes . . .
N6 C15 C16 119.8(4) yes . . .
C15 C16 C17 120.1(4) yes . . .
C15 C16 C19 121.4(4) yes . . .
C17 C16 C19 118.6(3) yes . . .
C16 C17 C18 120.9(4) yes . . .
C17 C18 C21 120.9(3) yes . . .
C16 C19 C20 120.8(4) yes . . .
C19 C20 C21 121.2(4) yes . . .
C18 C21 C20 117.6(3) yes . . .
C18 C21 C22 121.4(3) yes . . .
C20 C21 C22 120.9(4) yes . . .
C21 C22 C23 120.7(4) yes . . .
C21 C22 C25 121.8(3) yes . . .
C23 C22 C25 117.5(3) yes . . .
C22 C23 C24 121.7(4) yes . . .
C23 C24 C27 120.8(4) yes . . .
C22 C25 C26 120.7(4) yes . . .
C25 C26 C27 121.2(4) yes . . .
C24 C27 C26 118.0(3) yes . . .
C24 C27 C28 121.3(4) yes . . .
C26 C27 C28 120.6(4) yes . . .
N7 C28 N8 122.0(3) yes . . .
N7 C28 C27 119.1(4) yes . . .
N8 C28 C27 118.9(4) yes . . .
N9 C29 N10 121.2(4) yes . . .
N9 C29 C30 119.3(3) yes . . .
N10 C29 C30 119.5(4) yes . . .
C29 C30 C31 120.3(4) yes . . .
C29 C30 C33 121.1(3) yes . . .
C31 C30 C33 118.7(4) yes . . .
C30 C31 C32 120.9(4) yes . . .
C31 C32 C35 121.3(3) yes . . .
C30 C33 C34 120.1(3) yes . . .
C33 C34 C35 121.1(4) yes . . .
C32 C35 C34 117.8(4) yes . . .
C32 C35 C36 122.1(3) yes . . .
C34 C35 C36 120.0(4) yes . . .
C35 C36 C37 120.0(4) yes . . .
C35 C36 C39 122.2(3) yes . . .
C37 C36 C39 117.8(4) yes . . .
C36 C37 C38 120.8(4) yes . . .
C37 C38 C41 120.9(3) yes . . .
C36 C39 C40 121.3(3) yes . . .
C39 C40 C41 120.8(4) yes . . .
C38 C41 C40 118.4(4) yes . . .
C38 C41 C42 120.7(3) yes . . .
C40 C41 C42 120.8(4) yes . . .
N11 C42 N12 121.3(4) yes . . .
N11 C42 C41 119.8(4) yes . . .
N12 C42 C41 118.9(3) yes . . .
N13 C43 N14 120.7(4) yes . . .
N13 C43 C44 118.7(4) yes . . .
N14 C43 C44 120.5(4) yes . . .
C43 C44 C45 120.5(4) yes . . .
C43 C44 C47 120.6(4) yes . . .
C45 C44 C47 118.9(3) yes . . .
C44 C45 C46 120.5(4) yes . . .
C45 C46 C49 121.2(4) yes . . .
C44 C47 C48 120.2(4) yes . . .
C47 C48 C49 120.5(4) yes . . .
C46 C49 C48 118.7(3) yes . . .
C46 C49 C50 122.4(4) yes . . .
C48 C49 C50 118.9(4) yes . . .
C49 C50 C51 119.4(4) yes . . .
C49 C50 C53 121.8(3) yes . . .
C51 C50 C53 118.8(3) yes . . .
C50 C51 C52 120.0(4) yes . . .
C51 C52 C55 120.8(4) yes . . .
C50 C53 C54 120.9(4) yes . . .
C53 C54 C55 120.6(4) yes . . .
C52 C55 C54 118.9(3) yes . . .
C52 C55 C56 120.7(4) yes . . .
C54 C55 C56 120.4(4) yes . . .
N15 C56 N16 121.0(4) yes . . .
N15 C56 C55 120.4(4) yes . . .
N16 C56 C55 118.6(4) yes . . .
C2 C3 H3 119.779 no . . .
C4 C3 H3 119.783 no . . .
C3 C4 H4 119.484 no . . .
C7 C4 H4 119.500 no . . .
C2 C5 H5 120.117 no . . .
C6 C5 H5 120.122 no . . .
C5 C6 H6 119.585 no . . .
C7 C6 H6 119.609 no . . .
C8 C9 H9 119.566 no . . .
C10 C9 H9 119.553 no . . .
C9 C10 H10 119.883 no . . .
C13 C10 H10 119.886 no . . .
C8 C11 H11 119.458 no . . .
C12 C11 H11 119.457 no . . .
C11 C12 H12 119.697 no . . .
C13 C12 H12 119.683 no . . .
C16 C17 H17 119.545 no . . .
C18 C17 H17 119.539 no . . .
C17 C18 H18 119.534 no . . .
C21 C18 H18 119.523 no . . .
C16 C19 H19 119.620 no . . .
C20 C19 H19 119.616 no . . .
C19 C20 H20 119.427 no . . .
C21 C20 H20 119.400 no . . .
C22 C23 H23 119.151 no . . .
C24 C23 H23 119.155 no . . .
C23 C24 H24 119.583 no . . .
C27 C24 H24 119.580 no . . .
C22 C25 H25 119.633 no . . .
C26 C25 H25 119.632 no . . .
C25 C26 H26 119.401 no . . .
C27 C26 H26 119.406 no . . .
C30 C31 H31 119.538 no . . .
C32 C31 H31 119.536 no . . .
C31 C32 H32 119.343 no . . .
C35 C32 H32 119.353 no . . .
C30 C33 H33 119.955 no . . .
C34 C33 H33 119.969 no . . .
C33 C34 H34 119.422 no . . .
C35 C34 H34 119.440 no . . .
C36 C37 H37 119.599 no . . .
C38 C37 H37 119.630 no . . .
C37 C38 H38 119.544 no . . .
C41 C38 H38 119.571 no . . .
C36 C39 H39 119.364 no . . .
C40 C39 H39 119.369 no . . .
C39 C40 H40 119.617 no . . .
C41 C40 H40 119.609 no . . .
C44 C45 H45 119.740 no . . .
C46 C45 H45 119.750 no . . .
C45 C46 H46 119.387 no . . .
C49 C46 H46 119.392 no . . .
C44 C47 H47 119.913 no . . .
C48 C47 H47 119.924 no . . .
C47 C48 H48 119.747 no . . .
C49 C48 H48 119.743 no . . .
C50 C51 H51 120.002 no . . .
C52 C51 H51 119.984 no . . .
C51 C52 H52 119.590 no . . .
C55 C52 H52 119.598 no . . .
C50 C53 H53 119.567 no . . .
C54 C53 H53 119.573 no . . .
C53 C54 H54 119.711 no . . .
C55 C54 H54 119.700 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 0.2(3) no . . . .
N1 S1 S2 N2 0.47(17) no . . . .
S1 S2 N2 C1 -1.1(3) no . . . .
S4 S3 N3 C14 -0.7(3) no . . . .
N3 S3 S4 N4 0.62(17) no . . . .
S3 S4 N4 C14 -0.5(3) no . . . .
S6 S5 N5 C15 -0.3(3) no . . . .
N5 S5 S6 N6 -0.66(15) no . . . .
S5 S6 N6 C15 1.5(3) no . . . .
S8 S7 N7 C28 1.1(3) no . . . .
N7 S7 S8 N8 -0.29(15) no . . . .
S7 S8 N8 C28 -0.5(3) no . . . .
S10 S9 N9 C29 0.2(3) no . . . .
N9 S9 S10 N10 0.3(2) no . . . .
S9 S10 N10 C29 -0.7(4) no . . . .
S12 S11 N11 C42 -0.5(3) no . . . .
N11 S11 S12 N12 0.5(2) no . . . .
S11 S12 N12 C42 -0.5(3) no . . . .
S14 S13 N13 C43 0.9(4) no . . . .
N13 S13 S14 N14 -0.4(3) no . . . .
S13 S14 N14 C43 -0.1(4) no . . . .
S16 S15 N15 C56 0.7(4) no . . . .
N15 S15 S16 N16 -0.8(3) no . . . .
S15 S16 N16 C56 0.8(4) no . . . .
S1 N1 C1 N2 -1.0(5) no . . . .
S1 N1 C1 C2 179.9(3) no . . . .
S2 N2 C1 N1 1.5(5) no . . . .
S2 N2 C1 C2 -179.4(3) no . . . .
S3 N3 C14 N4 0.5(5) no . . . .
S3 N3 C14 C13 -179.4(3) no . . . .
S4 N4 C14 N3 0.1(5) no . . . .
S4 N4 C14 C13 -180.0(3) no . . . .
S5 N5 C15 N6 1.6(5) no . . . .
S5 N5 C15 C16 -179.6(3) no . . . .
S6 N6 C15 N5 -2.2(5) no . . . .
S6 N6 C15 C16 179.0(3) no . . . .
S7 N7 C28 N8 -1.7(5) no . . . .
S7 N7 C28 C27 179.7(3) no . . . .
S8 N8 C28 N7 1.4(5) no . . . .
S8 N8 C28 C27 -180.0(3) no . . . .
S9 N9 C29 N10 -0.8(6) no . . . .
S9 N9 C29 C30 179.7(3) no . . . .
S10 N10 C29 N9 1.0(6) no . . . .
S10 N10 C29 C30 -179.4(3) no . . . .
S11 N11 C42 N12 0.2(6) no . . . .
S11 N11 C42 C41 -178.9(3) no . . . .
S12 N12 C42 N11 0.2(6) no . . . .
S12 N12 C42 C41 179.4(3) no . . . .
S13 N13 C43 N14 -1.2(6) no . . . .
S13 N13 C43 C44 -178.7(3) no . . . .
S14 N14 C43 N13 0.8(6) no . . . .
S14 N14 C43 C44 178.3(3) no . . . .
S15 N15 C56 N16 -0.4(6) no . . . .
S15 N15 C56 C55 177.9(3) no . . . .
S16 N16 C56 N15 -0.4(6) no . . . .
S16 N16 C56 C55 -178.7(3) no . . . .
N1 C1 C2 C3 15.2(5) no . . . .
N1 C1 C2 C5 -162.5(3) no . . . .
N2 C1 C2 C3 -164.0(4) no . . . .
N2 C1 C2 C5 18.4(5) no . . . .
C1 C2 C3 C4 -178.7(3) no . . . .
C1 C2 C5 C6 178.8(3) no . . . .
C3 C2 C5 C6 1.1(5) no . . . .
C5 C2 C3 C4 -1.1(5) no . . . .
C2 C3 C4 C7 0.7(6) no . . . .
C3 C4 C7 C6 -0.5(5) no . . . .
C3 C4 C7 C8 177.7(3) no . . . .
C2 C5 C6 C7 -0.9(5) no . . . .
C5 C6 C7 C4 0.5(5) no . . . .
C5 C6 C7 C8 -177.6(3) no . . . .
C4 C7 C8 C9 -37.4(5) no . . . .
C4 C7 C8 C11 144.4(3) no . . . .
C6 C7 C8 C9 140.7(3) no . . . .
C6 C7 C8 C11 -37.5(5) no . . . .
C7 C8 C9 C10 -176.8(3) no . . . .
C7 C8 C11 C12 177.7(3) no . . . .
C9 C8 C11 C12 -0.6(5) no . . . .
C11 C8 C9 C10 1.5(5) no . . . .
C8 C9 C10 C13 -1.3(5) no . . . .
C9 C10 C13 C12 0.2(5) no . . . .
C9 C10 C13 C14 177.0(3) no . . . .
C8 C11 C12 C13 -0.5(5) no . . . .
C11 C12 C13 C10 0.7(5) no . . . .
C11 C12 C13 C14 -176.1(3) no . . . .
C10 C13 C14 N3 19.2(5) no . . . .
C10 C13 C14 N4 -160.8(3) no . . . .
C12 C13 C14 N3 -164.1(3) no . . . .
C12 C13 C14 N4 15.9(5) no . . . .
N5 C15 C16 C17 -16.0(5) no . . . .
N5 C15 C16 C19 162.4(3) no . . . .
N6 C15 C16 C17 162.9(4) no . . . .
N6 C15 C16 C19 -18.8(6) no . . . .
C15 C16 C17 C18 178.2(3) no . . . .
C15 C16 C19 C20 -179.4(3) no . . . .
C17 C16 C19 C20 -1.1(6) no . . . .
C19 C16 C17 C18 -0.2(6) no . . . .
C16 C17 C18 C21 0.8(6) no . . . .
C17 C18 C21 C20 -0.3(5) no . . . .
C17 C18 C21 C22 -178.5(3) no . . . .
C16 C19 C20 C21 1.7(6) no . . . .
C19 C20 C21 C18 -1.0(5) no . . . .
C19 C20 C21 C22 177.3(3) no . . . .
C18 C21 C22 C23 37.4(5) no . . . .
C18 C21 C22 C25 -144.7(3) no . . . .
C20 C21 C22 C23 -140.8(3) no . . . .
C20 C21 C22 C25 37.1(5) no . . . .
C21 C22 C23 C24 176.4(3) no . . . .
C21 C22 C25 C26 -178.0(3) no . . . .
C23 C22 C25 C26 0.0(5) no . . . .
C25 C22 C23 C24 -1.6(5) no . . . .
C22 C23 C24 C27 1.6(6) no . . . .
C23 C24 C27 C26 -0.0(6) no . . . .
C23 C24 C27 C28 -176.5(3) no . . . .
C22 C25 C26 C27 1.6(6) no . . . .
C25 C26 C27 C24 -1.5(6) no . . . .
C25 C26 C27 C28 175.0(3) no . . . .
C24 C27 C28 N7 -19.8(5) no . . . .
C24 C27 C28 N8 161.5(4) no . . . .
C26 C27 C28 N7 163.7(3) no . . . .
C26 C27 C28 N8 -14.9(5) no . . . .
N9 C29 C30 C31 16.6(6) no . . . .
N9 C29 C30 C33 -162.7(4) no . . . .
N10 C29 C30 C31 -163.0(4) no . . . .
N10 C29 C30 C33 17.7(6) no . . . .
C29 C30 C31 C32 -178.2(3) no . . . .
C29 C30 C33 C34 179.5(3) no . . . .
C31 C30 C33 C34 0.2(5) no . . . .
C33 C30 C31 C32 1.1(5) no . . . .
C30 C31 C32 C35 -1.3(6) no . . . .
C31 C32 C35 C34 0.1(5) no . . . .
C31 C32 C35 C36 178.4(3) no . . . .
C30 C33 C34 C35 -1.4(6) no . . . .
C33 C34 C35 C32 1.2(5) no . . . .
C33 C34 C35 C36 -177.2(3) no . . . .
C32 C35 C36 C37 -37.6(5) no . . . .
C32 C35 C36 C39 144.7(3) no . . . .
C34 C35 C36 C37 140.7(3) no . . . .
C34 C35 C36 C39 -37.0(5) no . . . .
C35 C36 C37 C38 -176.9(3) no . . . .
C35 C36 C39 C40 178.4(3) no . . . .
C37 C36 C39 C40 0.6(5) no . . . .
C39 C36 C37 C38 1.0(5) no . . . .
C36 C37 C38 C41 -1.1(5) no . . . .
C37 C38 C41 C40 -0.2(5) no . . . .
C37 C38 C41 C42 177.7(3) no . . . .
C36 C39 C40 C41 -2.0(6) no . . . .
C39 C40 C41 C38 1.8(5) no . . . .
C39 C40 C41 C42 -176.2(3) no . . . .
C38 C41 C42 N11 17.8(6) no . . . .
C38 C41 C42 N12 -161.4(3) no . . . .
C40 C41 C42 N11 -164.3(4) no . . . .
C40 C41 C42 N12 16.5(6) no . . . .
N13 C43 C44 C45 -18.1(6) no . . . .
N13 C43 C44 C47 161.5(4) no . . . .
N14 C43 C44 C45 164.3(4) no . . . .
N14 C43 C44 C47 -16.1(6) no . . . .
C43 C44 C45 C46 178.7(3) no . . . .
C43 C44 C47 C48 -178.7(4) no . . . .
C45 C44 C47 C48 0.9(6) no . . . .
C47 C44 C45 C46 -1.0(6) no . . . .
C44 C45 C46 C49 0.4(6) no . . . .
C45 C46 C49 C48 0.3(5) no . . . .
C45 C46 C49 C50 -177.5(3) no . . . .
C44 C47 C48 C49 -0.2(6) no . . . .
C47 C48 C49 C46 -0.4(5) no . . . .
C47 C48 C49 C50 177.5(3) no . . . .
C46 C49 C50 C51 37.9(5) no . . . .
C46 C49 C50 C53 -144.0(4) no . . . .
C48 C49 C50 C51 -139.9(4) no . . . .
C48 C49 C50 C53 38.2(5) no . . . .
C49 C50 C51 C52 177.7(3) no . . . .
C49 C50 C53 C54 -177.9(3) no . . . .
C51 C50 C53 C54 0.2(5) no . . . .
C53 C50 C51 C52 -0.4(5) no . . . .
C50 C51 C52 C55 -0.0(6) no . . . .
C51 C52 C55 C54 0.7(6) no . . . .
C51 C52 C55 C56 -179.2(3) no . . . .
C50 C53 C54 C55 0.5(6) no . . . .
C53 C54 C55 C52 -0.9(5) no . . . .
C53 C54 C55 C56 179.0(3) no . . . .
C52 C55 C56 N15 -16.3(6) no . . . .
C52 C55 C56 N16 162.0(4) no . . . .
C54 C55 C56 N15 163.8(4) no . . . .
C54 C55 C56 N16 -17.9(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.833(6) no . .
N2 C5 2.875(6) no . .
N3 C10 2.889(6) no . .
N4 C12 2.855(6) no . .
N5 C17 2.835(4) no . .
N6 C19 2.883(5) no . .
N7 C24 2.879(5) no . .
N8 C26 2.853(5) no . .
N9 C31 2.836(6) no . .
N10 C33 2.865(6) no . .
N11 C38 2.863(6) no . .
N12 C40 2.839(6) no . .
N13 C45 2.833(5) no . .
N14 C47 2.875(5) no . .
N15 C52 2.875(5) no . .
N16 C54 2.831(5) no . .
C2 C7 2.797(6) no . .
C3 C6 2.775(5) no . .
C4 C5 2.780(5) no . .
C4 C9 3.001(6) no . .
C6 C11 3.023(6) no . .
C8 C13 2.802(6) no . .
C9 C12 2.771(5) no . .
C10 C11 2.774(5) no . .
C16 C21 2.806(5) no . .
C17 C20 2.753(6) no . .
C18 C19 2.759(5) no . .
C18 C23 3.012(5) no . .
C20 C25 3.021(5) no . .
C22 C27 2.816(5) no . .
C23 C26 2.748(6) no . .
C24 C25 2.765(5) no . .
C30 C35 2.812(6) no . .
C31 C34 2.757(6) no . .
C32 C33 2.769(5) no . .
C32 C37 3.013(6) no . .
C34 C39 3.014(6) no . .
C36 C41 2.817(6) no . .
C37 C40 2.763(6) no . .
C38 C39 2.760(5) no . .
C44 C49 2.805(5) no . .
C45 C48 2.777(6) no . .
C46 C47 2.775(6) no . .
C46 C51 3.029(5) no . .
C48 C53 3.011(5) no . .
C50 C55 2.802(5) no . .
C51 C54 2.782(6) no . .
C52 C53 2.772(6) no . .
S1 S4 3.341(3) no . 2_656
S1 S15 3.364(3) no . 2_645
S1 N15 3.382(4) no . 2_645
S2 S3 3.319(3) no . 2_656
S2 S5 3.3532(16) no . .
S2 N15 3.181(5) no . 2_645
S3 S2 3.319(3) no . 2_646
S3 S8 3.2683(16) no . 1_656
S3 N14 3.075(5) no . 2_646
S4 S1 3.341(3) no . 2_646
S4 S14 3.253(3) no . 2_646
S4 N14 3.293(4) no . 2_646
S5 S2 3.3532(16) no . .
S5 S8 3.286(2) no . 2_555
S5 N2 3.422(3) no . .
S6 S7 3.265(2) no . 2_555
S6 S9 3.332(2) no . .
S6 N2 3.180(4) no . .
S7 S6 3.265(2) no . 2_545
S7 S12 3.304(2) no . 1_554
S7 N3 3.092(4) no . 1_454
S8 S3 3.2683(16) no . 1_454
S8 S5 3.286(2) no . 2_545
S8 N3 3.270(3) no . 1_454
S9 S6 3.332(2) no . .
S9 S12 3.391(4) no . 2_556
S9 N6 3.409(4) no . .
S10 S11 3.384(4) no . 2_556
S10 S13 3.277(3) no . 1_455
S10 N6 3.146(4) no . .
S11 S10 3.384(4) no . 2_546
S11 S16 3.347(3) no . 1_556
S11 N7 3.119(4) no . 1_556
S12 S7 3.304(2) no . 1_556
S12 S9 3.391(4) no . 2_546
S12 N7 3.278(4) no . 1_556
S13 S10 3.277(3) no . 1_655
S13 S16 3.567(5) no . 2_645
S13 N10 3.354(4) no . 1_655
S14 S4 3.253(3) no . 2_656
S14 S15 3.550(5) no . 2_645
S14 N10 3.099(4) no . 1_655
S15 S1 3.364(3) no . 2_655
S15 S14 3.550(5) no . 2_655
S15 N11 3.161(4) no . 1_554
S16 S11 3.347(3) no . 1_554
S16 S13 3.567(5) no . 2_655
S16 N11 3.326(4) no . 1_554
N1 N4 3.424(6) no . 2_656
N2 S5 3.422(3) no . .
N2 S6 3.180(4) no . .
N2 N3 3.403(6) no . 2_656
N3 S7 3.092(4) no . 1_656
N3 S8 3.270(3) no . 1_656
N3 N2 3.403(6) no . 2_646
N4 N1 3.424(6) no . 2_646
N5 N8 3.393(5) no . 2_555
N6 S9 3.409(4) no . .
N6 S10 3.146(4) no . .
N6 N7 3.360(5) no . 2_555
N7 S11 3.119(4) no . 1_554
N7 S12 3.278(4) no . 1_554
N7 N6 3.360(5) no . 2_545
N7 C15 3.597(6) no . 2_545
N8 N5 3.393(5) no . 2_545
N9 N12 3.465(6) no . 2_556
N10 S13 3.354(4) no . 1_455
N10 S14 3.099(4) no . 1_455
N10 N11 3.463(6) no . 2_556
N11 S15 3.161(4) no . 1_556
N11 S16 3.326(4) no . 1_556
N11 N10 3.463(6) no . 2_546
N12 N9 3.465(6) no . 2_546
N13 N16 3.583(7) no . 2_645
N14 S3 3.075(5) no . 2_656
N14 S4 3.293(4) no . 2_656
N14 N15 3.552(7) no . 2_645
N15 S1 3.382(4) no . 2_655
N15 S2 3.181(5) no . 2_655
N15 N14 3.552(7) no . 2_655
N16 N13 3.583(7) no . 2_655
C1 C14 3.457(6) no . 2_656
C2 C10 3.411(5) no . 2_656
C2 C12 3.497(5) no . 2_646
C2 C13 3.537(5) no . 2_656
C3 C10 3.570(5) no . 2_656
C3 C12 3.589(6) no . 2_656
C3 C13 3.430(5) no . 2_656
C4 C8 3.471(5) no . 2_656
C4 C9 3.592(5) no . 2_656
C5 C10 3.541(5) no . 2_656
C6 C8 3.492(5) no . 2_646
C6 C9 3.577(5) no . 2_656
C7 C9 3.452(5) no . 2_656
C7 C11 3.563(5) no . 2_646
C8 C4 3.471(5) no . 2_646
C8 C6 3.492(5) no . 2_656
C9 C4 3.592(5) no . 2_646
C9 C6 3.577(5) no . 2_646
C9 C7 3.452(5) no . 2_646
C10 C2 3.411(5) no . 2_646
C10 C3 3.570(5) no . 2_646
C10 C5 3.541(5) no . 2_646
C11 C7 3.563(5) no . 2_656
C12 C2 3.497(5) no . 2_656
C12 C3 3.589(6) no . 2_646
C13 C2 3.537(5) no . 2_646
C13 C3 3.430(5) no . 2_646
C14 C1 3.457(6) no . 2_646
C15 N7 3.597(6) no . 2_555
C15 C28 3.420(6) no . 2_555
C16 C24 3.409(6) no . 2_555
C16 C26 3.485(6) no . 2_545
C16 C27 3.523(5) no . 2_555
C17 C24 3.566(6) no . 2_555
C17 C26 3.569(6) no . 2_555
C17 C27 3.424(5) no . 2_555
C18 C22 3.478(5) no . 2_555
C19 C24 3.539(6) no . 2_555
C20 C22 3.475(5) no . 2_545
C20 C23 3.578(5) no . 2_555
C21 C23 3.481(5) no . 2_555
C21 C25 3.563(5) no . 2_545
C22 C18 3.478(5) no . 2_545
C22 C20 3.475(5) no . 2_555
C23 C20 3.578(5) no . 2_545
C23 C21 3.481(5) no . 2_545
C24 C16 3.409(6) no . 2_545
C24 C17 3.566(6) no . 2_545
C24 C19 3.539(6) no . 2_545
C25 C21 3.563(5) no . 2_555
C26 C16 3.485(6) no . 2_555
C26 C17 3.569(6) no . 2_545
C27 C16 3.523(5) no . 2_545
C27 C17 3.424(5) no . 2_545
C28 C15 3.420(6) no . 2_545
C29 C42 3.505(6) no . 2_556
C30 C38 3.473(5) no . 2_556
C30 C40 3.448(5) no . 2_546
C30 C41 3.566(5) no . 2_556
C31 C40 3.579(6) no . 2_556
C31 C41 3.443(5) no . 2_556
C32 C36 3.502(5) no . 2_556
C32 C39 3.592(6) no . 2_556
C33 C38 3.581(6) no . 2_556
C33 C41 3.555(5) no . 2_546
C34 C36 3.450(5) no . 2_546
C34 C37 3.595(5) no . 2_556
C35 C37 3.495(5) no . 2_556
C35 C39 3.538(5) no . 2_546
C36 C32 3.502(5) no . 2_546
C36 C34 3.450(5) no . 2_556
C37 C34 3.595(5) no . 2_546
C37 C35 3.495(5) no . 2_546
C38 C30 3.473(5) no . 2_546
C38 C33 3.581(6) no . 2_546
C39 C32 3.592(6) no . 2_546
C39 C35 3.538(5) no . 2_556
C40 C30 3.448(5) no . 2_556
C40 C31 3.579(6) no . 2_546
C41 C30 3.566(5) no . 2_546
C41 C31 3.443(5) no . 2_546
C41 C33 3.555(5) no . 2_556
C42 C29 3.505(6) no . 2_546
C43 C56 3.582(6) no . 2_645
C44 C52 3.562(6) no . 2_655
C44 C54 3.427(5) no . 2_645
C44 C55 3.595(5) no . 2_645
C45 C55 3.463(5) no . 2_655
C46 C50 3.532(5) no . 2_655
C46 C53 3.598(5) no . 2_655
C47 C52 3.584(6) no . 2_645
C47 C54 3.581(6) no . 2_645
C47 C55 3.483(6) no . 2_645
C48 C50 3.430(5) no . 2_645
C48 C51 3.594(6) no . 2_645
C48 C53 3.584(6) no . 2_645
C49 C51 3.489(5) no . 2_655
C49 C53 3.495(5) no . 2_645
C50 C46 3.532(5) no . 2_645
C50 C48 3.430(5) no . 2_655
C51 C48 3.594(6) no . 2_655
C51 C49 3.489(5) no . 2_645
C52 C44 3.562(6) no . 2_645
C52 C47 3.584(6) no . 2_655
C53 C46 3.598(5) no . 2_645
C53 C48 3.584(6) no . 2_655
C53 C49 3.495(5) no . 2_655
C54 C44 3.427(5) no . 2_655
C54 C47 3.581(6) no . 2_655
C55 C44 3.595(5) no . 2_655
C55 C45 3.463(5) no . 2_645
C55 C47 3.483(6) no . 2_655
C56 C43 3.582(6) no . 2_655
N1 H3 2.5281 no . .
N2 H5 2.5861 no . .
N3 H10 2.5941 no . .
N4 H12 2.5636 no . .
N5 H17 2.5268 no . .
N6 H19 2.5945 no . .
N7 H24 2.5853 no . .
N8 H26 2.5555 no . .
N9 H31 2.5375 no . .
N10 H33 2.5754 no . .
N11 H38 2.5609 no . .
N12 H40 2.5490 no . .
N13 H45 2.5408 no . .
N14 H47 2.5809 no . .
N15 H52 2.5773 no . .
N16 H54 2.5338 no . .
C1 H3 2.6445 no . .
C1 H5 2.6489 no . .
C2 H4 3.2369 no . .
C2 H6 3.2457 no . .
C3 H5 3.2578 no . .
C4 H6 3.2496 no . .
C4 H9 2.7351 no . .
C5 H3 3.2565 no . .
C6 H4 3.2500 no . .
C6 H11 2.7976 no . .
C7 H3 3.2447 no . .
C7 H5 3.2614 no . .
C7 H9 2.6363 no . .
C7 H11 2.6766 no . .
C8 H4 2.6661 no . .
C8 H6 2.6461 no . .
C8 H10 3.2549 no . .
C8 H12 3.2436 no . .
C9 H4 2.7685 no . .
C9 H11 3.2469 no . .
C10 H12 3.2538 no . .
C11 H6 2.7674 no . .
C11 H9 3.2460 no . .
C12 H10 3.2541 no . .
C13 H9 3.2464 no . .
C13 H11 3.2400 no . .
C14 H10 2.6592 no . .
C14 H12 2.6630 no . .
C15 H17 2.6275 no . .
C15 H19 2.6512 no . .
C16 H18 3.2391 no . .
C16 H20 3.2321 no . .
C17 H19 3.2287 no . .
C18 H20 3.2353 no . .
C18 H23 2.7507 no . .
C19 H17 3.2279 no . .
C20 H18 3.2370 no . .
C20 H25 2.7944 no . .
C21 H17 3.2455 no . .
C21 H19 3.2502 no . .
C21 H23 2.6448 no . .
C21 H25 2.6661 no . .
C22 H18 2.6571 no . .
C22 H20 2.6516 no . .
C22 H24 3.2512 no . .
C22 H26 3.2464 no . .
C23 H18 2.7777 no . .
C23 H25 3.2368 no . .
C24 H26 3.2304 no . .
C25 H20 2.7687 no . .
C25 H23 3.2329 no . .
C26 H24 3.2321 no . .
C27 H23 3.2307 no . .
C27 H25 3.2520 no . .
C28 H24 2.6564 no . .
C28 H26 2.6460 no . .
C29 H31 2.6275 no . .
C29 H33 2.6482 no . .
C30 H32 3.2430 no . .
C30 H34 3.2441 no . .
C31 H33 3.2388 no . .
C32 H34 3.2295 no . .
C32 H37 2.7574 no . .
C33 H31 3.2362 no . .
C34 H32 3.2320 no . .
C34 H39 2.7801 no . .
C35 H31 3.2396 no . .
C35 H33 3.2681 no . .
C35 H37 2.6429 no . .
C35 H39 2.6652 no . .
C36 H32 2.6621 no . .
C36 H34 2.6414 no . .
C36 H38 3.2592 no . .
C36 H40 3.2493 no . .
C37 H32 2.7809 no . .
C37 H39 3.2334 no . .
C38 H40 3.2292 no . .
C39 H34 2.7538 no . .
C39 H37 3.2324 no . .
C40 H38 3.2288 no . .
C41 H37 3.2482 no . .
C41 H39 3.2447 no . .
C42 H38 2.6341 no . .
C42 H40 2.6357 no . .
C43 H45 2.6364 no . .
C43 H47 2.6480 no . .
C44 H46 3.2420 no . .
C44 H48 3.2569 no . .
C45 H47 3.2542 no . .
C46 H48 3.2440 no . .
C46 H51 2.7759 no . .
C47 H45 3.2541 no . .
C48 H46 3.2438 no . .
C48 H53 2.7841 no . .
C49 H45 3.2442 no . .
C49 H47 3.2605 no . .
C49 H51 2.6520 no . .
C49 H53 2.6803 no . .
C50 H46 2.6833 no . .
C50 H48 2.6336 no . .
C50 H52 3.2537 no . .
C50 H54 3.2483 no . .
C51 H46 2.8034 no . .
C51 H53 3.2552 no . .
C52 H54 3.2468 no . .
C53 H48 2.7463 no . .
C53 H51 3.2560 no . .
C54 H52 3.2450 no . .
C55 H51 3.2557 no . .
C55 H53 3.2414 no . .
C56 H52 2.6442 no . .
C56 H54 2.6316 no . .
H3 H4 2.2880 no . .
H4 H9 2.3501 no . .
H5 H6 2.3073 no . .
H6 H11 2.3908 no . .
H9 H10 2.2958 no . .
H11 H12 2.2873 no . .
H17 H18 2.2913 no . .
H18 H23 2.3585 no . .
H19 H20 2.2878 no . .
H20 H25 2.3852 no . .
H23 H24 2.2782 no . .
H25 H26 2.2960 no . .
H31 H32 2.2907 no . .
H32 H37 2.3691 no . .
H33 H34 2.3097 no . .
H34 H39 2.3633 no . .
H37 H38 2.3028 no . .
H39 H40 2.3018 no . .
H45 H46 2.2920 no . .
H46 H51 2.4025 no . .
H47 H48 2.3122 no . .
H48 H53 2.3729 no . .
H51 H52 2.3039 no . .
H53 H54 2.2972 no . .
S1 H33 3.2394 no . 1_655
S1 H34 2.9929 no . 1_655
S1 H37 3.4228 no . 2_646
S2 H47 3.5244 no . .
S2 H52 3.0148 no . 2_645
S3 H47 2.8961 no . 2_646
S4 H33 3.5679 no . 2_546
S4 H34 3.2968 no . 2_546
S4 H37 3.0611 no . .
S4 H38 3.2795 no . .
S5 H47 3.2244 no . .
S5 H48 2.9521 no . .
S5 H51 3.4274 no . 2_645
S6 H5 3.0586 no . .
S6 H10 3.4845 no . 2_656
S7 H10 2.8684 no . 1_454
S8 H47 3.5890 no . 2_545
S8 H48 3.3329 no . 2_545
S8 H51 3.0850 no . 1_455
S8 H52 3.2790 no . 1_455
S9 H6 3.3965 no . .
S9 H9 2.9474 no . 2_656
S9 H10 3.2163 no . 2_656
S10 H19 3.0711 no . .
S10 H24 3.4935 no . 2_555
S11 H24 2.8789 no . 1_556
S12 H5 3.2675 no . 2_556
S12 H6 3.0891 no . 2_556
S12 H9 3.3514 no . 1_455
S13 H20 3.3327 no . 1_655
S13 H23 2.9989 no . 2_655
S13 H24 3.2402 no . 2_655
S14 H33 2.9867 no . 1_655
S14 H38 3.5707 no . 2_656
S15 H33 3.5965 no . 2_555
S15 H38 2.9440 no . 1_554
S16 H19 3.2519 no . 2_555
S16 H20 3.0426 no . 2_555
S16 H23 3.3943 no . .
N1 H32 2.8369 no . 2_646
N1 H34 2.9024 no . 1_655
N1 H37 3.4775 no . 2_646
N4 H34 3.3039 no . 2_546
N4 H37 2.9156 no . .
N4 H39 2.8700 no . 2_546
N5 H46 2.8363 no . 2_645
N5 H48 2.8925 no . .
N5 H51 3.4610 no . 2_645
N8 H48 3.3543 no . 2_545
N8 H51 2.8924 no . 1_455
N8 H53 2.8587 no . 2_545
N9 H6 3.4079 no . .
N9 H9 2.9001 no . 2_656
N9 H11 2.8549 no . .
N12 H4 2.8607 no . 1_455
N12 H6 2.9076 no . 2_556
N12 H9 3.3976 no . 1_455
N13 H20 3.3446 no . 1_655
N13 H23 2.9177 no . 2_655
N13 H25 2.8682 no . 1_655
N16 H18 2.8534 no . .
N16 H20 2.9105 no . 2_555
N16 H23 3.4583 no . .
C2 H10 3.4231 no . 2_656
C2 H12 3.5591 no . 2_646
C3 H12 3.5189 no . 2_646
C3 H31 2.9842 no . 2_646
C3 H32 3.3960 no . 2_646
C3 H40 3.3345 no . 1_655
C4 H11 3.4343 no . 2_646
C4 H31 3.0786 no . 2_646
C4 H40 3.3317 no . 1_655
C5 H10 3.3579 no . 2_656
C6 H4 3.5608 no . 2_646
C6 H9 3.4429 no . 2_656
C7 H9 3.4984 no . 2_656
C7 H11 3.5698 no . 2_646
C8 H4 3.4993 no . 2_646
C8 H6 3.5834 no . 2_656
C9 H6 3.5512 no . 2_656
C10 H5 3.5193 no . 2_656
C11 H4 3.4608 no . 2_646
C11 H31 3.2828 no . .
C11 H40 3.0384 no . 2_546
C12 H3 3.4509 no . 2_646
C12 H31 3.3140 no . .
C12 H39 3.2895 no . 2_546
C12 H40 3.0493 no . 2_546
C13 H3 3.4791 no . 2_646
C16 H24 3.4311 no . 2_555
C16 H26 3.5305 no . 2_545
C17 H26 3.5277 no . 2_545
C17 H45 2.9988 no . 2_645
C17 H46 3.3500 no . 2_645
C17 H54 3.2969 no . .
C18 H20 3.5905 no . 2_555
C18 H25 3.4416 no . 2_545
C18 H45 3.0488 no . 2_645
C18 H54 3.3260 no . .
C19 H24 3.3703 no . 2_555
C20 H18 3.5665 no . 2_545
C20 H23 3.4535 no . 2_555
C21 H23 3.5346 no . 2_555
C21 H25 3.5662 no . 2_545
C22 H18 3.5305 no . 2_545
C22 H20 3.5617 no . 2_555
C23 H20 3.5494 no . 2_555
C24 H19 3.4977 no . 2_555
C25 H18 3.4758 no . 2_545
C25 H45 3.2611 no . 1_455
C25 H54 3.0564 no . 2_545
C26 H17 3.4117 no . 2_545
C26 H45 3.3328 no . 1_455
C26 H53 3.3243 no . 2_545
C26 H54 3.0569 no . 2_545
C27 H17 3.4538 no . 2_545
C30 H38 3.5026 no . 2_556
C30 H40 3.4817 no . 2_546
C31 H3 3.2590 no . 2_656
C31 H11 3.3018 no . .
C31 H12 3.0141 no . .
C31 H40 3.4992 no . 2_546
C32 H3 3.3026 no . 2_656
C32 H12 3.0375 no . .
C32 H34 3.5946 no . 2_556
C32 H39 3.4557 no . 2_546
C33 H38 3.4245 no . 2_556
C34 H32 3.5908 no . 2_546
C34 H37 3.4841 no . 2_556
C35 H37 3.5651 no . 2_556
C35 H39 3.5429 no . 2_546
C36 H32 3.5487 no . 2_546
C36 H34 3.5211 no . 2_556
C37 H34 3.5144 no . 2_556
C38 H33 3.4488 no . 2_556
C39 H3 3.0831 no . 1_455
C39 H12 3.2787 no . 2_556
C39 H32 3.4605 no . 2_546
C40 H3 3.0401 no . 1_455
C40 H4 3.3740 no . 1_455
C40 H12 3.3428 no . 2_556
C40 H31 3.4255 no . 2_546
C41 H31 3.4741 no . 2_546
C41 H33 3.5426 no . 2_556
C44 H52 3.5954 no . 2_655
C44 H54 3.4649 no . 2_645
C45 H17 3.2919 no . 2_655
C45 H25 3.2665 no . 1_655
C45 H26 3.0394 no . 1_655
C45 H54 3.4691 no . 2_645
C46 H17 3.2980 no . 2_655
C46 H26 3.0393 no . 1_655
C46 H53 3.4516 no . 2_645
C47 H52 3.4895 no . 2_655
C48 H51 3.5241 no . 2_655
C49 H51 3.5729 no . 2_655
C49 H53 3.5023 no . 2_645
C50 H46 3.5502 no . 2_645
C50 H48 3.4686 no . 2_655
C51 H48 3.4491 no . 2_655
C52 H47 3.4061 no . 2_655
C53 H17 3.0936 no . .
C53 H26 3.3060 no . 2_555
C53 H46 3.4326 no . 2_645
C54 H17 3.0125 no . .
C54 H18 3.4010 no . .
C54 H26 3.3533 no . 2_555
C54 H45 3.4792 no . 2_645
C55 H45 3.5195 no . 2_645
C55 H47 3.4917 no . 2_655
H3 C12 3.4509 no . 2_656
H3 C13 3.4791 no . 2_656
H3 C31 3.2590 no . 2_646
H3 C32 3.3026 no . 2_646
H3 C39 3.0831 no . 1_655
H3 C40 3.0401 no . 1_655
H3 H31 2.6674 no . 2_646
H3 H32 2.7599 no . 2_646
H3 H39 2.8267 no . 1_655
H3 H40 2.7737 no . 1_655
H4 N12 2.8607 no . 1_655
H4 C6 3.5608 no . 2_656
H4 C8 3.4993 no . 2_656
H4 C11 3.4608 no . 2_656
H4 C40 3.3740 no . 1_655
H4 H6 3.0095 no . 2_656
H4 H11 3.5959 no . 2_646
H4 H31 2.8465 no . 2_646
H4 H40 2.7602 no . 1_655
H5 S6 3.0586 no . .
H5 S12 3.2675 no . 2_546
H5 C10 3.5193 no . 2_646
H5 H10 3.5177 no . 2_656
H6 S9 3.3965 no . .
H6 S12 3.0891 no . 2_546
H6 N9 3.4079 no . .
H6 N12 2.9076 no . 2_546
H6 C8 3.5834 no . 2_646
H6 C9 3.5512 no . 2_646
H6 H4 3.0095 no . 2_646
H6 H9 3.5848 no . 2_656
H6 H40 3.5660 no . 2_546
H9 S9 2.9474 no . 2_646
H9 S12 3.3514 no . 1_655
H9 N9 2.9001 no . 2_646
H9 N12 3.3976 no . 1_655
H9 C6 3.4429 no . 2_646
H9 C7 3.4984 no . 2_646
H9 H6 3.5848 no . 2_646
H9 H11 3.1165 no . 2_646
H10 S6 3.4845 no . 2_646
H10 S7 2.8684 no . 1_656
H10 S9 3.2163 no . 2_646
H10 C2 3.4231 no . 2_646
H10 C5 3.3579 no . 2_646
H10 H5 3.5177 no . 2_646
H11 N9 2.8549 no . .
H11 C4 3.4343 no . 2_656
H11 C7 3.5698 no . 2_656
H11 C31 3.3018 no . .
H11 H4 3.5959 no . 2_656
H11 H9 3.1165 no . 2_656
H11 H31 2.7029 no . .
H11 H40 2.7764 no . 2_546
H12 C2 3.5591 no . 2_656
H12 C3 3.5189 no . 2_656
H12 C31 3.0141 no . .
H12 C32 3.0375 no . .
H12 C39 3.2787 no . 2_546
H12 C40 3.3428 no . 2_546
H12 H31 2.7659 no . .
H12 H32 2.7914 no . .
H12 H39 2.6835 no . 2_546
H12 H40 2.8041 no . 2_546
H17 C26 3.4117 no . 2_555
H17 C27 3.4538 no . 2_555
H17 C45 3.2919 no . 2_645
H17 C46 3.2980 no . 2_645
H17 C53 3.0936 no . .
H17 C54 3.0125 no . .
H17 H26 3.5777 no . 2_555
H17 H45 2.7241 no . 2_645
H17 H46 2.7339 no . 2_645
H17 H53 2.8545 no . .
H17 H54 2.7128 no . .
H18 N16 2.8534 no . .
H18 C20 3.5665 no . 2_555
H18 C22 3.5305 no . 2_555
H18 C25 3.4758 no . 2_555
H18 C54 3.4010 no . .
H18 H20 3.0122 no . 2_555
H18 H45 2.8055 no . 2_645
H18 H54 2.7761 no . .
H19 S10 3.0711 no . .
H19 S16 3.2519 no . 2_545
H19 C24 3.4977 no . 2_545
H19 H24 3.5224 no . 2_555
H20 S13 3.3327 no . 1_455
H20 S16 3.0426 no . 2_545
H20 N13 3.3446 no . 1_455
H20 N16 2.9105 no . 2_545
H20 C18 3.5905 no . 2_545
H20 C22 3.5617 no . 2_545
H20 C23 3.5494 no . 2_545
H20 H18 3.0122 no . 2_545
H20 H23 3.5870 no . 2_555
H23 S13 2.9989 no . 2_645
H23 S16 3.3943 no . .
H23 N13 2.9177 no . 2_645
H23 N16 3.4583 no . .
H23 C20 3.4535 no . 2_545
H23 C21 3.5346 no . 2_545
H23 H20 3.5870 no . 2_545
H23 H25 3.1691 no . 2_545
H24 S10 3.4935 no . 2_545
H24 S11 2.8789 no . 1_554
H24 S13 3.2402 no . 2_645
H24 C16 3.4311 no . 2_545
H24 C19 3.3703 no . 2_545
H24 H19 3.5224 no . 2_545
H25 N13 2.8682 no . 1_455
H25 C18 3.4416 no . 2_555
H25 C21 3.5662 no . 2_555
H25 C45 3.2665 no . 1_455
H25 H23 3.1691 no . 2_555
H25 H45 2.6657 no . 1_455
H25 H54 2.7908 no . 2_545
H26 C16 3.5305 no . 2_555
H26 C17 3.5277 no . 2_555
H26 C45 3.0394 no . 1_455
H26 C46 3.0393 no . 1_455
H26 C53 3.3060 no . 2_545
H26 C54 3.3533 no . 2_545
H26 H17 3.5777 no . 2_545
H26 H45 2.7982 no . 1_455
H26 H46 2.7906 no . 1_455
H26 H51 3.5706 no . 1_455
H26 H53 2.7132 no . 2_545
H26 H54 2.8077 no . 2_545
H31 C3 2.9842 no . 2_656
H31 C4 3.0786 no . 2_656
H31 C11 3.2828 no . .
H31 C12 3.3140 no . .
H31 C40 3.4255 no . 2_556
H31 C41 3.4741 no . 2_556
H31 H3 2.6674 no . 2_656
H31 H4 2.8465 no . 2_656
H31 H11 2.7029 no . .
H31 H12 2.7659 no . .
H31 H40 3.5785 no . 2_556
H32 N1 2.8369 no . 2_656
H32 C3 3.3960 no . 2_656
H32 C34 3.5908 no . 2_556
H32 C36 3.5487 no . 2_556
H32 C39 3.4605 no . 2_556
H32 H3 2.7599 no . 2_656
H32 H12 2.7914 no . .
H32 H34 3.0202 no . 2_556
H32 H39 3.5913 no . 2_556
H33 S1 3.2394 no . 1_455
H33 S4 3.5679 no . 2_556
H33 S14 2.9867 no . 1_455
H33 S15 3.5965 no . 2_545
H33 C38 3.4488 no . 2_546
H33 C41 3.5426 no . 2_546
H33 H38 3.5777 no . 2_556
H34 S1 2.9929 no . 1_455
H34 S4 3.2968 no . 2_556
H34 N1 2.9024 no . 1_455
H34 N4 3.3039 no . 2_556
H34 C32 3.5946 no . 2_546
H34 C36 3.5211 no . 2_546
H34 C37 3.5144 no . 2_546
H34 H32 3.0202 no . 2_546
H34 H37 3.5995 no . 2_556
H37 S1 3.4228 no . 2_656
H37 S4 3.0611 no . .
H37 N1 3.4775 no . 2_656
H37 N4 2.9156 no . .
H37 C34 3.4841 no . 2_546
H37 C35 3.5651 no . 2_546
H37 H34 3.5995 no . 2_546
H37 H39 3.1475 no . 2_546
H38 S4 3.2795 no . .
H38 S14 3.5707 no . 2_646
H38 S15 2.9440 no . 1_556
H38 C30 3.5026 no . 2_546
H38 C33 3.4245 no . 2_546
H38 H33 3.5777 no . 2_546
H39 N4 2.8700 no . 2_556
H39 C12 3.2895 no . 2_556
H39 C32 3.4557 no . 2_556
H39 C35 3.5429 no . 2_556
H39 H3 2.8267 no . 1_455
H39 H12 2.6835 no . 2_556
H39 H32 3.5913 no . 2_546
H39 H37 3.1475 no . 2_556
H40 C3 3.3345 no . 1_455
H40 C4 3.3317 no . 1_455
H40 C11 3.0384 no . 2_556
H40 C12 3.0493 no . 2_556
H40 C30 3.4817 no . 2_556
H40 C31 3.4992 no . 2_556
H40 H3 2.7737 no . 1_455
H40 H4 2.7602 no . 1_455
H40 H6 3.5660 no . 2_556
H40 H11 2.7764 no . 2_556
H40 H12 2.8041 no . 2_556
H40 H31 3.5785 no . 2_546
H45 C17 2.9988 no . 2_655
H45 C18 3.0488 no . 2_655
H45 C25 3.2611 no . 1_655
H45 C26 3.3328 no . 1_655
H45 C54 3.4792 no . 2_655
H45 C55 3.5195 no . 2_655
H45 H17 2.7241 no . 2_655
H45 H18 2.8055 no . 2_655
H45 H25 2.6657 no . 1_655
H45 H26 2.7982 no . 1_655
H45 H54 3.5961 no . 2_655
H46 N5 2.8363 no . 2_655
H46 C17 3.3500 no . 2_655
H46 C50 3.5502 no . 2_655
H46 C53 3.4326 no . 2_655
H46 H17 2.7339 no . 2_655
H46 H26 2.7906 no . 1_655
H46 H48 3.0337 no . 2_655
H46 H53 3.5840 no . 2_655
H47 S2 3.5244 no . .
H47 S3 2.8961 no . 2_656
H47 S5 3.2244 no . .
H47 S8 3.5890 no . 2_555
H47 C52 3.4061 no . 2_645
H47 C55 3.4917 no . 2_645
H47 H52 3.5738 no . 2_645
H48 S5 2.9521 no . .
H48 S8 3.3329 no . 2_555
H48 N5 2.8925 no . .
H48 N8 3.3543 no . 2_555
H48 C50 3.4686 no . 2_645
H48 C51 3.4491 no . 2_645
H48 H46 3.0337 no . 2_645
H48 H51 3.5858 no . 2_645
H51 S5 3.4274 no . 2_655
H51 S8 3.0850 no . 1_655
H51 N5 3.4610 no . 2_655
H51 N8 2.8924 no . 1_655
H51 C48 3.5241 no . 2_645
H51 C49 3.5729 no . 2_645
H51 H26 3.5706 no . 1_655
H51 H48 3.5858 no . 2_655
H51 H53 3.0569 no . 2_645
H52 S2 3.0148 no . 2_655
H52 S8 3.2790 no . 1_655
H52 C44 3.5954 no . 2_645
H52 C47 3.4895 no . 2_645
H52 H47 3.5738 no . 2_655
H53 N8 2.8587 no . 2_555
H53 C26 3.3243 no . 2_555
H53 C46 3.4516 no . 2_655
H53 C49 3.5023 no . 2_655
H53 H17 2.8545 no . .
H53 H26 2.7132 no . 2_555
H53 H46 3.5840 no . 2_645
H53 H51 3.0569 no . 2_655
H54 C17 3.2969 no . .
H54 C18 3.3260 no . .
H54 C25 3.0564 no . 2_555
H54 C26 3.0569 no . 2_555
H54 C44 3.4649 no . 2_655
H54 C45 3.4691 no . 2_655
H54 H17 2.7128 no . .
H54 H18 2.7761 no . .
H54 H25 2.7908 no . 2_555
H54 H26 2.8077 no . 2_555
H54 H45 3.5961 no . 2_645
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_320K
_audit_block_doi                 10.5517/cc134wqv
_database_code_depnum_ccdc_archive 'CCDC 1017597'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.588(3)
_cell_length_b                   7.1986(12)
_cell_length_c                   25.549(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.737(2)
_cell_angle_gamma                90.0000
_cell_volume                     2730.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6358
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    320
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.933

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

_diffrn_ambient_temperature      320
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21928
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11913
_reflns_number_gt                8087
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1179
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11913
_refine_ls_number_parameters     793
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0479P)²+1.0129P] 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          0.002
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5258 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.04(6)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78678(6) -0.0108(2) 0.32229(4) 0.0412(3) Uani 1.0 2 d . . .
S2 S 0.66395(6) -0.0172(2) 0.26053(4) 0.0444(3) Uani 1.0 2 d . . .
S3 S 0.33012(6) -0.0637(3) 0.74141(4) 0.0424(3) Uani 1.0 2 d . . .
S4 S 0.20738(6) -0.0537(3) 0.67966(4) 0.0473(4) Uani 1.0 2 d . . .
S5 S 0.46424(6) 0.12169(15) 0.17655(3) 0.0379(3) Uani 1.0 2 d . . .
S6 S 0.40325(6) 0.11390(15) 0.23843(3) 0.0401(3) Uani 1.0 2 d . . .
S7 S -0.41148(6) 0.05769(15) -0.24248(3) 0.0370(3) Uani 1.0 2 d . . .
S8 S -0.47265(5) 0.06965(15) -0.18061(3) 0.0393(3) Uani 1.0 2 d . . .
S9 S 0.28926(7) 0.2443(3) 0.32334(4) 0.0470(4) Uani 1.0 2 d . . .
S10 S 0.16677(7) 0.2304(3) 0.26163(4) 0.0490(4) Uani 1.0 2 d . . .
S11 S -0.16695(7) 0.1903(3) 0.74260(3) 0.0449(3) Uani 1.0 2 d . . .
S12 S -0.28976(7) 0.2055(3) 0.68095(4) 0.0451(3) Uani 1.0 2 d . . .
S13 S 0.96935(8) 0.3456(4) 0.17809(4) 0.0638(4) Uani 1.0 2 d . . .
S14 S 0.90866(8) 0.3302(4) 0.23980(4) 0.0564(3) Uani 1.0 2 d . . .
S15 S 0.09391(8) 0.3368(4) -0.24122(4) 0.0540(3) Uani 1.0 2 d . . .
S16 S 0.03285(8) 0.3494(4) -0.17964(4) 0.0488(3) Uani 1.0 2 d . . .
N1 N 0.74207(19) 0.0006(5) 0.37219(11) 0.0371(7) Uani 1.0 2 d . . .
N2 N 0.60353(19) -0.0045(5) 0.30255(11) 0.0373(7) Uani 1.0 2 d . . .
N3 N 0.39013(19) -0.0387(5) 0.69922(11) 0.0372(7) Uani 1.0 2 d . . .
N4 N 0.25168(19) -0.0287(5) 0.62995(11) 0.0408(8) Uani 1.0 2 d . . .
N5 N 0.36908(17) 0.1309(5) 0.12666(9) 0.0345(7) Uani 1.0 2 d . . .
N6 N 0.30067(17) 0.1247(5) 0.19612(10) 0.0371(7) Uani 1.0 2 d . . .
N7 N -0.30958(17) 0.0847(4) -0.20039(10) 0.0355(7) Uani 1.0 2 d . . .
N8 N -0.37896(17) 0.0954(4) -0.13122(10) 0.0361(7) Uani 1.0 2 d . . .
N9 N 0.2445(2) 0.2533(5) 0.37325(11) 0.0405(8) Uani 1.0 2 d . . .
N10 N 0.1067(2) 0.2399(5) 0.30363(11) 0.0438(8) Uani 1.0 2 d . . .
N11 N -0.10731(19) 0.2142(5) 0.70052(10) 0.0399(8) Uani 1.0 2 d . . .
N12 N -0.2453(2) 0.2276(5) 0.63138(11) 0.0380(8) Uani 1.0 2 d . . .
N13 N 0.87568(19) 0.3633(6) 0.12846(11) 0.0485(9) Uani 1.0 2 d . . .
N14 N 0.80679(19) 0.3481(6) 0.19791(11) 0.0441(8) Uani 1.0 2 d . . .
N15 N 0.19568(19) 0.3557(6) -0.19941(11) 0.0449(8) Uani 1.0 2 d . . .
N16 N 0.12677(19) 0.3666(5) -0.13001(11) 0.0405(8) Uani 1.0 2 d . . .
C1 C 0.6518(2) 0.0008(5) 0.35593(13) 0.0289(7) Uani 1.0 2 d . . .
C2 C 0.6051(2) 0.0096(4) 0.39774(11) 0.0243(6) Uani 1.0 2 d . . .
C3 C 0.65157(19) 0.0653(5) 0.45153(12) 0.0277(7) Uani 1.0 2 d . . .
C4 C 0.6090(2) 0.0691(5) 0.49121(11) 0.0273(7) Uani 1.0 2 d . . .
C5 C 0.5147(3) -0.0396(5) 0.38518(12) 0.0281(7) Uani 1.0 2 d . . .
C6 C 0.4720(2) -0.0351(4) 0.42551(12) 0.0268(7) Uani 1.0 2 d . . .
C7 C 0.51890(19) 0.0198(4) 0.47921(11) 0.0231(6) Uani 1.0 2 d . . .
C8 C 0.47292(19) 0.0185(4) 0.52220(11) 0.0224(6) Uani 1.0 2 d . . .
C9 C 0.5202(2) -0.0403(4) 0.57523(11) 0.0261(7) Uani 1.0 2 d . . .
C10 C 0.4784(2) -0.0505(5) 0.61575(12) 0.0280(7) Uani 1.0 2 d . . .
C11 C 0.38321(19) 0.0698(5) 0.51141(11) 0.0273(7) Uani 1.0 2 d . . .
C12 C 0.3413(2) 0.0622(5) 0.55159(12) 0.0298(7) Uani 1.0 2 d . . .
C13 C 0.3880(2) -0.0021(4) 0.60429(11) 0.0245(7) Uani 1.0 2 d . . .
C14 C 0.3418(3) -0.0236(5) 0.64631(13) 0.0316(8) Uani 1.0 2 d . . .
C15 C 0.29578(19) 0.1292(5) 0.14311(11) 0.0267(7) Uani 1.0 2 d . . .
C16 C 0.20705(18) 0.1341(5) 0.10076(11) 0.0240(6) Uani 1.0 2 d . . .
C17 C 0.2000(2) 0.1916(5) 0.04733(11) 0.0278(7) Uani 1.0 2 d . . .
C18 C 0.1170(2) 0.1954(5) 0.00720(11) 0.0281(7) Uani 1.0 2 d . . .
C19 C 0.12920(19) 0.0839(5) 0.11344(11) 0.0268(7) Uani 1.0 2 d . . .
C20 C 0.04629(19) 0.0902(5) 0.07347(11) 0.0264(7) Uani 1.0 2 d . . .
C21 C 0.03886(18) 0.1449(4) 0.01936(10) 0.0239(6) Uani 1.0 2 d . . .
C22 C -0.04964(18) 0.1429(4) -0.02355(10) 0.0233(6) Uani 1.0 2 d . . .
C23 C -0.05564(19) 0.0842(5) -0.07683(11) 0.0264(7) Uani 1.0 2 d . . .
C24 C -0.1380(2) 0.0719(5) -0.11694(11) 0.0279(7) Uani 1.0 2 d . . .
C25 C -0.1283(2) 0.1939(5) -0.01231(11) 0.0291(7) Uani 1.0 2 d . . .
C26 C -0.2115(2) 0.1849(5) -0.05284(11) 0.0291(7) Uani 1.0 2 d . . .
C27 C -0.21668(18) 0.1213(4) -0.10531(11) 0.0237(6) Uani 1.0 2 d . . .
C28 C -0.3053(2) 0.0992(4) -0.14764(11) 0.0280(7) Uani 1.0 2 d . . .
C29 C 0.1547(3) 0.2499(5) 0.35691(12) 0.0314(8) Uani 1.0 2 d . . .
C30 C 0.1082(2) 0.2582(5) 0.39914(12) 0.0274(7) Uani 1.0 2 d . . .
C31 C 0.15428(19) 0.3154(5) 0.45223(11) 0.0276(7) Uani 1.0 2 d . . .
C32 C 0.1124(2) 0.3207(5) 0.49251(11) 0.0280(7) Uani 1.0 2 d . . .
C33 C 0.0182(3) 0.2055(5) 0.38691(11) 0.0294(7) Uani 1.0 2 d . . .
C34 C -0.0247(3) 0.2124(5) 0.42681(11) 0.0291(7) Uani 1.0 2 d . . .
C35 C 0.0221(2) 0.2689(4) 0.48084(11) 0.0239(6) Uani 1.0 2 d . . .
C36 C -0.0232(2) 0.2675(4) 0.52366(11) 0.0258(7) Uani 1.0 2 d . . .
C37 C 0.0239(3) 0.2095(5) 0.57751(11) 0.0284(7) Uani 1.0 2 d . . .
C38 C -0.0188(2) 0.1991(5) 0.61718(11) 0.0282(7) Uani 1.0 2 d . . .
C39 C -0.1135(2) 0.3182(5) 0.51242(11) 0.0281(7) Uani 1.0 2 d . . .
C40 C -0.1556(2) 0.3098(5) 0.55261(11) 0.0287(7) Uani 1.0 2 d . . .
C41 C -0.1092(2) 0.2490(4) 0.60546(12) 0.0267(7) Uani 1.0 2 d . . .
C42 C -0.1553(3) 0.2307(5) 0.64750(12) 0.0313(8) Uani 1.0 2 d . . .
C43 C 0.8013(2) 0.3633(6) 0.14451(12) 0.0342(8) Uani 1.0 2 d . . .
C44 C 0.7132(2) 0.3781(5) 0.10265(11) 0.0283(7) Uani 1.0 2 d . . .
C45 C 0.7065(3) 0.4380(5) 0.04975(12) 0.0304(7) Uani 1.0 2 d . . .
C46 C 0.6249(3) 0.4457(4) 0.00959(12) 0.0274(7) Uani 1.0 2 d . . .
C47 C 0.6345(2) 0.3267(5) 0.11405(12) 0.0288(7) Uani 1.0 2 d . . .
C48 C 0.5525(2) 0.3340(5) 0.07379(11) 0.0269(7) Uani 1.0 2 d . . .
C49 C 0.5457(2) 0.3939(4) 0.02045(11) 0.0252(6) Uani 1.0 2 d . . .
C50 C 0.4572(2) 0.3939(4) -0.02264(11) 0.0242(6) Uani 1.0 2 d . . .
C51 C 0.4500(2) 0.3384(5) -0.07636(11) 0.0278(7) Uani 1.0 2 d . . .
C52 C 0.3679(2) 0.3304(5) -0.11639(11) 0.0289(7) Uani 1.0 2 d . . .
C53 C 0.3783(3) 0.4431(4) -0.01110(12) 0.0273(7) Uani 1.0 2 d . . .
C54 C 0.2968(3) 0.4372(5) -0.05092(12) 0.0278(7) Uani 1.0 2 d . . .
C55 C 0.2893(2) 0.3801(5) -0.10423(12) 0.0276(7) Uani 1.0 2 d . . .
C56 C 0.2011(3) 0.3673(5) -0.14615(12) 0.0322(7) Uani 1.0 2 d . . .
H3 H 0.7118 0.0999 0.4603 0.0333 Uiso 1.0 2 calc R . .
H4 H 0.6410 0.1053 0.5268 0.0327 Uiso 1.0 2 calc R . .
H5 H 0.4828 -0.0758 0.3496 0.0337 Uiso 1.0 2 calc R . .
H6 H 0.4116 -0.0687 0.4168 0.0322 Uiso 1.0 2 calc R . .
H9 H 0.5805 -0.0730 0.5834 0.0313 Uiso 1.0 2 calc R . .
H10 H 0.5108 -0.0898 0.6509 0.0336 Uiso 1.0 2 calc R . .
H11 H 0.3509 0.1101 0.4764 0.0327 Uiso 1.0 2 calc R . .
H12 H 0.2817 0.1000 0.5437 0.0357 Uiso 1.0 2 calc R . .
H17 H 0.2514 0.2275 0.0387 0.0333 Uiso 1.0 2 calc R . .
H18 H 0.1134 0.2321 -0.0283 0.0337 Uiso 1.0 2 calc R . .
H19 H 0.1331 0.0461 0.1489 0.0321 Uiso 1.0 2 calc R . .
H20 H -0.0053 0.0580 0.0824 0.0317 Uiso 1.0 2 calc R . .
H23 H -0.0035 0.0532 -0.0853 0.0317 Uiso 1.0 2 calc R . .
H24 H -0.1410 0.0303 -0.1519 0.0335 Uiso 1.0 2 calc R . .
H25 H -0.1253 0.2346 0.0228 0.0349 Uiso 1.0 2 calc R . .
H26 H -0.2635 0.2212 -0.0449 0.0349 Uiso 1.0 2 calc R . .
H31 H 0.2144 0.3507 0.4607 0.0332 Uiso 1.0 2 calc R . .
H32 H 0.1446 0.3590 0.5278 0.0336 Uiso 1.0 2 calc R . .
H33 H -0.0131 0.1655 0.3517 0.0352 Uiso 1.0 2 calc R . .
H34 H -0.0851 0.1794 0.4180 0.0349 Uiso 1.0 2 calc R . .
H37 H 0.0845 0.1781 0.5863 0.0341 Uiso 1.0 2 calc R . .
H38 H 0.0129 0.1582 0.6523 0.0338 Uiso 1.0 2 calc R . .
H39 H -0.1457 0.3582 0.4773 0.0337 Uiso 1.0 2 calc R . .
H40 H -0.2157 0.3451 0.5444 0.0344 Uiso 1.0 2 calc R . .
H45 H 0.7583 0.4735 0.0415 0.0364 Uiso 1.0 2 calc R . .
H46 H 0.6223 0.4860 -0.0255 0.0328 Uiso 1.0 2 calc R . .
H47 H 0.6375 0.2870 0.1492 0.0346 Uiso 1.0 2 calc R . .
H48 H 0.5008 0.2987 0.0821 0.0322 Uiso 1.0 2 calc R . .
H51 H 0.5018 0.3063 -0.0851 0.0333 Uiso 1.0 2 calc R . .
H52 H 0.3646 0.2917 -0.1517 0.0347 Uiso 1.0 2 calc R . .
H53 H 0.3812 0.4804 0.0243 0.0328 Uiso 1.0 2 calc R . .
H54 H 0.2452 0.4720 -0.0423 0.0333 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.0778(12) yes . .
S1 N1 1.631(4) yes . .
S2 N2 1.632(4) yes . .
S3 S4 2.0774(12) yes . .
S3 N3 1.638(4) yes . .
S4 N4 1.630(4) yes . .
S5 S6 2.0790(14) yes . .
S5 N5 1.636(3) yes . .
S6 N6 1.637(3) yes . .
S7 S8 2.0817(14) yes . .
S7 N7 1.636(3) yes . .
S8 N8 1.624(3) yes . .
S9 S10 2.0754(13) yes . .
S9 N9 1.630(4) yes . .
S10 N10 1.627(4) yes . .
S11 S12 2.0786(13) yes . .
S11 N11 1.631(4) yes . .
S12 N12 1.626(4) yes . .
S13 S14 2.0741(19) yes . .
S13 N13 1.621(3) yes . .
S14 N14 1.627(3) yes . .
S15 S16 2.0741(19) yes . .
S15 N15 1.626(3) yes . .
S16 N16 1.623(3) yes . .
N1 C1 1.340(5) yes . .
N2 C1 1.343(4) yes . .
N3 C14 1.337(4) yes . .
N4 C14 1.339(5) yes . .
N5 C15 1.332(5) yes . .
N6 C15 1.334(4) yes . .
N7 C28 1.333(4) yes . .
N8 C28 1.338(5) yes . .
N9 C29 1.334(5) yes . .
N10 C29 1.341(4) yes . .
N11 C42 1.338(4) yes . .
N12 C42 1.336(5) yes . .
N13 C43 1.343(5) yes . .
N14 C43 1.345(5) yes . .
N15 C56 1.340(5) yes . .
N16 C56 1.342(5) yes . .
C1 C2 1.466(5) yes . .
C2 C3 1.402(4) yes . .
C2 C5 1.393(5) yes . .
C3 C4 1.371(5) yes . .
C4 C7 1.389(5) yes . .
C5 C6 1.387(6) yes . .
C6 C7 1.401(4) yes . .
C7 C8 1.483(5) yes . .
C8 C9 1.396(4) yes . .
C8 C11 1.390(5) yes . .
C9 C10 1.383(5) yes . .
C10 C13 1.393(5) yes . .
C11 C12 1.375(5) yes . .
C12 C13 1.400(4) yes . .
C13 C14 1.472(5) yes . .
C15 C16 1.474(4) yes . .
C16 C17 1.398(4) yes . .
C16 C19 1.396(5) yes . .
C17 C18 1.385(4) yes . .
C18 C21 1.395(5) yes . .
C19 C20 1.382(4) yes . .
C20 C21 1.408(4) yes . .
C21 C22 1.478(4) yes . .
C22 C23 1.401(4) yes . .
C22 C25 1.390(5) yes . .
C23 C24 1.381(4) yes . .
C24 C27 1.393(5) yes . .
C25 C26 1.393(4) yes . .
C26 C27 1.395(5) yes . .
C27 C28 1.481(4) yes . .
C29 C30 1.473(6) yes . .
C30 C31 1.390(4) yes . .
C30 C33 1.393(5) yes . .
C31 C32 1.376(5) yes . .
C32 C35 1.399(5) yes . .
C33 C34 1.380(5) yes . .
C34 C35 1.410(4) yes . .
C35 C36 1.471(5) yes . .
C36 C37 1.411(4) yes . .
C36 C39 1.397(5) yes . .
C37 C38 1.374(5) yes . .
C38 C41 1.395(5) yes . .
C39 C40 1.378(5) yes . .
C40 C41 1.394(4) yes . .
C41 C42 1.469(6) yes . .
C43 C44 1.465(4) yes . .
C44 C45 1.392(5) yes . .
C44 C47 1.394(5) yes . .
C45 C46 1.371(4) yes . .
C46 C49 1.396(5) yes . .
C47 C48 1.376(4) yes . .
C48 C49 1.402(5) yes . .
C49 C50 1.480(4) yes . .
C50 C51 1.401(5) yes . .
C50 C53 1.396(5) yes . .
C51 C52 1.375(4) yes . .
C52 C55 1.400(5) yes . .
C53 C54 1.365(4) yes . .
C54 C55 1.393(5) yes . .
C55 C56 1.466(4) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.61(11) yes . . .
S1 S2 N2 94.71(11) yes . . .
S4 S3 N3 94.30(11) yes . . .
S3 S4 N4 94.86(11) yes . . .
S6 S5 N5 94.44(11) yes . . .
S5 S6 N6 94.45(11) yes . . .
S8 S7 N7 94.22(11) yes . . .
S7 S8 N8 94.77(12) yes . . .
S10 S9 N9 94.73(11) yes . . .
S9 S10 N10 94.49(11) yes . . .
S12 S11 N11 94.20(10) yes . . .
S11 S12 N12 94.74(11) yes . . .
S14 S13 N13 95.05(14) yes . . .
S13 S14 N14 94.33(13) yes . . .
S16 S15 N15 94.55(13) yes . . .
S15 S16 N16 94.75(14) yes . . .
S1 N1 C1 114.6(3) yes . . .
S2 N2 C1 114.3(3) yes . . .
S3 N3 C14 114.6(3) yes . . .
S4 N4 C14 114.4(3) yes . . .
S5 N5 C15 114.52(19) yes . . .
S6 N6 C15 114.5(3) yes . . .
S7 N7 C28 114.4(3) yes . . .
S8 N8 C28 114.4(2) yes . . .
S9 N9 C29 114.4(3) yes . . .
S10 N10 C29 114.6(3) yes . . .
S11 N11 C42 114.9(3) yes . . .
S12 N12 C42 114.7(3) yes . . .
S13 N13 C43 114.7(3) yes . . .
S14 N14 C43 114.9(3) yes . . .
S15 N15 C56 114.8(3) yes . . .
S16 N16 C56 114.7(3) yes . . .
N1 C1 N2 121.7(4) yes . . .
N1 C1 C2 118.8(3) yes . . .
N2 C1 C2 119.5(3) yes . . .
C1 C2 C3 120.2(3) yes . . .
C1 C2 C5 120.9(3) yes . . .
C3 C2 C5 118.9(3) yes . . .
C2 C3 C4 120.6(3) yes . . .
C3 C4 C7 121.1(3) yes . . .
C2 C5 C6 120.3(3) yes . . .
C5 C6 C7 120.6(3) yes . . .
C4 C7 C6 118.6(3) yes . . .
C4 C7 C8 121.5(3) yes . . .
C6 C7 C8 119.8(3) yes . . .
C7 C8 C9 119.3(3) yes . . .
C7 C8 C11 122.4(3) yes . . .
C9 C8 C11 118.3(3) yes . . .
C8 C9 C10 120.9(3) yes . . .
C9 C10 C13 120.4(3) yes . . .
C8 C11 C12 121.3(3) yes . . .
C11 C12 C13 120.4(3) yes . . .
C10 C13 C12 118.7(3) yes . . .
C10 C13 C14 120.6(3) yes . . .
C12 C13 C14 120.6(3) yes . . .
N3 C14 N4 121.9(4) yes . . .
N3 C14 C13 119.7(3) yes . . .
N4 C14 C13 118.4(3) yes . . .
N5 C15 N6 122.1(3) yes . . .
N5 C15 C16 118.1(3) yes . . .
N6 C15 C16 119.8(3) yes . . .
C15 C16 C17 120.0(3) yes . . .
C15 C16 C19 120.7(3) yes . . .
C17 C16 C19 119.2(3) yes . . .
C16 C17 C18 120.4(3) yes . . .
C17 C18 C21 120.8(3) yes . . .
C16 C19 C20 120.2(3) yes . . .
C19 C20 C21 120.9(3) yes . . .
C18 C21 C20 118.4(3) yes . . .
C18 C21 C22 121.3(3) yes . . .
C20 C21 C22 120.3(3) yes . . .
C21 C22 C23 119.6(3) yes . . .
C21 C22 C25 121.8(3) yes . . .
C23 C22 C25 118.6(3) yes . . .
C22 C23 C24 120.8(3) yes . . .
C23 C24 C27 120.4(3) yes . . .
C22 C25 C26 120.9(3) yes . . .
C25 C26 C27 119.8(3) yes . . .
C24 C27 C26 119.4(3) yes . . .
C24 C27 C28 120.2(3) yes . . .
C26 C27 C28 120.3(3) yes . . .
N7 C28 N8 122.1(3) yes . . .
N7 C28 C27 119.7(3) yes . . .
N8 C28 C27 118.2(3) yes . . .
N9 C29 N10 121.8(4) yes . . .
N9 C29 C30 118.3(3) yes . . .
N10 C29 C30 119.9(3) yes . . .
C29 C30 C31 120.2(3) yes . . .
C29 C30 C33 120.7(3) yes . . .
C31 C30 C33 119.0(4) yes . . .
C30 C31 C32 121.0(3) yes . . .
C31 C32 C35 120.6(3) yes . . .
C30 C33 C34 120.4(3) yes . . .
C33 C34 C35 120.8(3) yes . . .
C32 C35 C34 118.2(3) yes . . .
C32 C35 C36 121.6(3) yes . . .
C34 C35 C36 120.3(3) yes . . .
C35 C36 C37 120.1(3) yes . . .
C35 C36 C39 121.8(3) yes . . .
C37 C36 C39 118.0(3) yes . . .
C36 C37 C38 120.7(3) yes . . .
C37 C38 C41 120.8(3) yes . . .
C36 C39 C40 120.9(3) yes . . .
C39 C40 C41 120.8(3) yes . . .
C38 C41 C40 118.7(4) yes . . .
C38 C41 C42 120.5(3) yes . . .
C40 C41 C42 120.8(3) yes . . .
N11 C42 N12 121.4(4) yes . . .
N11 C42 C41 120.1(3) yes . . .
N12 C42 C41 118.5(3) yes . . .
N13 C43 N14 121.0(3) yes . . .
N13 C43 C44 118.8(3) yes . . .
N14 C43 C44 120.2(3) yes . . .
C43 C44 C45 120.5(4) yes . . .
C43 C44 C47 121.1(3) yes . . .
C45 C44 C47 118.4(3) yes . . .
C44 C45 C46 121.1(4) yes . . .
C45 C46 C49 121.1(3) yes . . .
C44 C47 C48 120.6(3) yes . . .
C47 C48 C49 121.1(3) yes . . .
C46 C49 C48 117.7(3) yes . . .
C46 C49 C50 122.2(3) yes . . .
C48 C49 C50 120.0(3) yes . . .
C49 C50 C51 120.5(3) yes . . .
C49 C50 C53 121.7(3) yes . . .
C51 C50 C53 117.8(3) yes . . .
C50 C51 C52 121.3(4) yes . . .
C51 C52 C55 120.3(3) yes . . .
C50 C53 C54 121.0(3) yes . . .
C53 C54 C55 121.3(4) yes . . .
C52 C55 C54 118.3(3) yes . . .
C52 C55 C56 120.8(3) yes . . .
C54 C55 C56 120.9(4) yes . . .
N15 C56 N16 121.3(3) yes . . .
N15 C56 C55 120.0(4) yes . . .
N16 C56 C55 118.7(3) yes . . .
C2 C3 H3 119.704 no . . .
C4 C3 H3 119.717 no . . .
C3 C4 H4 119.461 no . . .
C7 C4 H4 119.455 no . . .
C2 C5 H5 119.872 no . . .
C6 C5 H5 119.868 no . . .
C5 C6 H6 119.707 no . . .
C7 C6 H6 119.719 no . . .
C8 C9 H9 119.568 no . . .
C10 C9 H9 119.578 no . . .
C9 C10 H10 119.797 no . . .
C13 C10 H10 119.781 no . . .
C8 C11 H11 119.359 no . . .
C12 C11 H11 119.385 no . . .
C11 C12 H12 119.829 no . . .
C13 C12 H12 119.820 no . . .
C16 C17 H17 119.793 no . . .
C18 C17 H17 119.801 no . . .
C17 C18 H18 119.572 no . . .
C21 C18 H18 119.588 no . . .
C16 C19 H19 119.890 no . . .
C20 C19 H19 119.887 no . . .
C19 C20 H20 119.566 no . . .
C21 C20 H20 119.548 no . . .
C22 C23 H23 119.592 no . . .
C24 C23 H23 119.594 no . . .
C23 C24 H24 119.804 no . . .
C27 C24 H24 119.827 no . . .
C22 C25 H25 119.540 no . . .
C26 C25 H25 119.530 no . . .
C25 C26 H26 120.087 no . . .
C27 C26 H26 120.071 no . . .
C30 C31 H31 119.479 no . . .
C32 C31 H31 119.474 no . . .
C31 C32 H32 119.703 no . . .
C35 C32 H32 119.694 no . . .
C30 C33 H33 119.811 no . . .
C34 C33 H33 119.816 no . . .
C33 C34 H34 119.620 no . . .
C35 C34 H34 119.626 no . . .
C36 C37 H37 119.656 no . . .
C38 C37 H37 119.633 no . . .
C37 C38 H38 119.586 no . . .
C41 C38 H38 119.606 no . . .
C36 C39 H39 119.534 no . . .
C40 C39 H39 119.526 no . . .
C39 C40 H40 119.618 no . . .
C41 C40 H40 119.625 no . . .
C44 C45 H45 119.446 no . . .
C46 C45 H45 119.442 no . . .
C45 C46 H46 119.474 no . . .
C49 C46 H46 119.473 no . . .
C44 C47 H47 119.693 no . . .
C48 C47 H47 119.681 no . . .
C47 C48 H48 119.448 no . . .
C49 C48 H48 119.461 no . . .
C50 C51 H51 119.365 no . . .
C52 C51 H51 119.337 no . . .
C51 C52 H52 119.874 no . . .
C55 C52 H52 119.861 no . . .
C50 C53 H53 119.493 no . . .
C54 C53 H53 119.500 no . . .
C53 C54 H54 119.350 no . . .
C55 C54 H54 119.345 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 0.2(3) no . . . .
N1 S1 S2 N2 0.53(14) no . . . .
S1 S2 N2 C1 -1.2(3) no . . . .
S4 S3 N3 C14 -0.2(3) no . . . .
N3 S3 S4 N4 0.29(15) no . . . .
S3 S4 N4 C14 -0.3(3) no . . . .
S6 S5 N5 C15 -0.2(3) no . . . .
N5 S5 S6 N6 -0.65(13) no . . . .
S5 S6 N6 C15 1.5(3) no . . . .
S8 S7 N7 C28 1.0(2) no . . . .
N7 S7 S8 N8 -0.62(12) no . . . .
S7 S8 N8 C28 0.1(2) no . . . .
S10 S9 N9 C29 -0.4(3) no . . . .
N9 S9 S10 N10 0.59(16) no . . . .
S9 S10 N10 C29 -0.7(3) no . . . .
S12 S11 N11 C42 -0.7(3) no . . . .
N11 S11 S12 N12 0.94(16) no . . . .
S11 S12 N12 C42 -1.1(3) no . . . .
S14 S13 N13 C43 0.6(4) no . . . .
N13 S13 S14 N14 -0.5(3) no . . . .
S13 S14 N14 C43 0.4(3) no . . . .
S16 S15 N15 C56 1.2(3) no . . . .
N15 S15 S16 N16 -0.8(2) no . . . .
S15 S16 N16 C56 0.4(3) no . . . .
S1 N1 C1 N2 -1.2(5) no . . . .
S1 N1 C1 C2 179.7(2) no . . . .
S2 N2 C1 N1 1.7(4) no . . . .
S2 N2 C1 C2 -179.2(2) no . . . .
S3 N3 C14 N4 0.0(5) no . . . .
S3 N3 C14 C13 -179.5(2) no . . . .
S4 N4 C14 N3 0.3(5) no . . . .
S4 N4 C14 C13 179.7(2) no . . . .
S5 N5 C15 N6 1.5(4) no . . . .
S5 N5 C15 C16 -179.03(19) no . . . .
S6 N6 C15 N5 -2.1(4) no . . . .
S6 N6 C15 C16 178.4(2) no . . . .
S7 N7 C28 N8 -1.3(4) no . . . .
S7 N7 C28 C27 179.11(18) no . . . .
S8 N8 C28 N7 0.7(4) no . . . .
S8 N8 C28 C27 -179.72(18) no . . . .
S9 N9 C29 N10 -0.0(5) no . . . .
S9 N9 C29 C30 -179.8(3) no . . . .
S10 N10 C29 N9 0.6(5) no . . . .
S10 N10 C29 C30 -179.7(3) no . . . .
S11 N11 C42 N12 0.0(5) no . . . .
S11 N11 C42 C41 -178.7(2) no . . . .
S12 N12 C42 N11 0.9(5) no . . . .
S12 N12 C42 C41 179.6(2) no . . . .
S13 N13 C43 N14 -0.5(6) no . . . .
S13 N13 C43 C44 -179.8(3) no . . . .
S14 N14 C43 N13 -0.0(6) no . . . .
S14 N14 C43 C44 179.3(3) no . . . .
S15 N15 C56 N16 -1.2(5) no . . . .
S15 N15 C56 C55 178.5(3) no . . . .
S16 N16 C56 N15 0.4(5) no . . . .
S16 N16 C56 C55 -179.3(3) no . . . .
N1 C1 C2 C3 16.5(5) no . . . .
N1 C1 C2 C5 -162.5(3) no . . . .
N2 C1 C2 C3 -162.7(3) no . . . .
N2 C1 C2 C5 18.4(5) no . . . .
C1 C2 C3 C4 -178.2(3) no . . . .
C1 C2 C5 C6 178.4(3) no . . . .
C3 C2 C5 C6 -0.6(5) no . . . .
C5 C2 C3 C4 0.7(5) no . . . .
C2 C3 C4 C7 -0.6(5) no . . . .
C3 C4 C7 C6 0.2(5) no . . . .
C3 C4 C7 C8 178.3(3) no . . . .
C2 C5 C6 C7 0.3(5) no . . . .
C5 C6 C7 C4 -0.1(4) no . . . .
C5 C6 C7 C8 -178.2(3) no . . . .
C4 C7 C8 C9 -37.3(4) no . . . .
C4 C7 C8 C11 144.2(3) no . . . .
C6 C7 C8 C9 140.7(3) no . . . .
C6 C7 C8 C11 -37.7(4) no . . . .
C7 C8 C9 C10 -177.3(3) no . . . .
C7 C8 C11 C12 178.0(3) no . . . .
C9 C8 C11 C12 -0.4(4) no . . . .
C11 C8 C9 C10 1.2(4) no . . . .
C8 C9 C10 C13 0.0(5) no . . . .
C9 C10 C13 C12 -1.9(5) no . . . .
C9 C10 C13 C14 176.2(3) no . . . .
C8 C11 C12 C13 -1.5(5) no . . . .
C11 C12 C13 C10 2.7(5) no . . . .
C11 C12 C13 C14 -175.5(3) no . . . .
C10 C13 C14 N3 18.8(5) no . . . .
C10 C13 C14 N4 -160.7(3) no . . . .
C12 C13 C14 N3 -163.1(3) no . . . .
C12 C13 C14 N4 17.4(5) no . . . .
N5 C15 C16 C17 -17.9(5) no . . . .
N5 C15 C16 C19 162.9(3) no . . . .
N6 C15 C16 C17 161.7(3) no . . . .
N6 C15 C16 C19 -17.6(5) no . . . .
C15 C16 C17 C18 179.6(3) no . . . .
C15 C16 C19 C20 179.6(3) no . . . .
C17 C16 C19 C20 0.3(5) no . . . .
C19 C16 C17 C18 -1.2(5) no . . . .
C16 C17 C18 C21 1.0(5) no . . . .
C17 C18 C21 C20 0.1(5) no . . . .
C17 C18 C21 C22 -178.1(3) no . . . .
C16 C19 C20 C21 0.8(5) no . . . .
C19 C20 C21 C18 -1.0(5) no . . . .
C19 C20 C21 C22 177.2(3) no . . . .
C18 C21 C22 C23 37.4(4) no . . . .
C18 C21 C22 C25 -144.1(3) no . . . .
C20 C21 C22 C23 -140.8(3) no . . . .
C20 C21 C22 C25 37.7(4) no . . . .
C21 C22 C23 C24 176.6(3) no . . . .
C21 C22 C25 C26 -177.7(3) no . . . .
C23 C22 C25 C26 0.8(5) no . . . .
C25 C22 C23 C24 -1.9(5) no . . . .
C22 C23 C24 C27 1.3(5) no . . . .
C23 C24 C27 C26 0.5(5) no . . . .
C23 C24 C27 C28 -177.0(3) no . . . .
C22 C25 C26 C27 1.0(5) no . . . .
C25 C26 C27 C24 -1.6(5) no . . . .
C25 C26 C27 C28 175.9(3) no . . . .
C24 C27 C28 N7 -19.5(5) no . . . .
C24 C27 C28 N8 160.9(3) no . . . .
C26 C27 C28 N7 163.1(3) no . . . .
C26 C27 C28 N8 -16.6(4) no . . . .
N9 C29 C30 C31 16.2(5) no . . . .
N9 C29 C30 C33 -162.5(3) no . . . .
N10 C29 C30 C31 -163.6(3) no . . . .
N10 C29 C30 C33 17.7(5) no . . . .
C29 C30 C31 C32 -178.7(3) no . . . .
C29 C30 C33 C34 179.5(3) no . . . .
C31 C30 C33 C34 0.8(5) no . . . .
C33 C30 C31 C32 -0.0(5) no . . . .
C30 C31 C32 C35 -0.2(5) no . . . .
C31 C32 C35 C34 -0.3(5) no . . . .
C31 C32 C35 C36 177.9(3) no . . . .
C30 C33 C34 C35 -1.3(5) no . . . .
C33 C34 C35 C32 1.1(5) no . . . .
C33 C34 C35 C36 -177.2(3) no . . . .
C32 C35 C36 C37 -37.7(4) no . . . .
C32 C35 C36 C39 143.9(3) no . . . .
C34 C35 C36 C37 140.5(3) no . . . .
C34 C35 C36 C39 -37.9(4) no . . . .
C35 C36 C37 C38 -176.8(3) no . . . .
C35 C36 C39 C40 177.7(3) no . . . .
C37 C36 C39 C40 -0.7(5) no . . . .
C39 C36 C37 C38 1.6(5) no . . . .
C36 C37 C38 C41 -1.3(5) no . . . .
C37 C38 C41 C40 0.0(5) no . . . .
C37 C38 C41 C42 177.7(3) no . . . .
C36 C39 C40 C41 -0.5(5) no . . . .
C39 C40 C41 C38 0.9(5) no . . . .
C39 C40 C41 C42 -176.8(3) no . . . .
C38 C41 C42 N11 17.7(5) no . . . .
C38 C41 C42 N12 -161.0(3) no . . . .
C40 C41 C42 N11 -164.7(3) no . . . .
C40 C41 C42 N12 16.6(5) no . . . .
N13 C43 C44 C45 -16.2(5) no . . . .
N13 C43 C44 C47 161.5(4) no . . . .
N14 C43 C44 C45 164.5(4) no . . . .
N14 C43 C44 C47 -17.8(6) no . . . .
C43 C44 C45 C46 177.4(3) no . . . .
C43 C44 C47 C48 -177.4(3) no . . . .
C45 C44 C47 C48 0.4(5) no . . . .
C47 C44 C45 C46 -0.4(5) no . . . .
C44 C45 C46 C49 0.1(5) no . . . .
C45 C46 C49 C48 0.0(5) no . . . .
C45 C46 C49 C50 -177.6(3) no . . . .
C44 C47 C48 C49 -0.2(5) no . . . .
C47 C48 C49 C46 0.0(5) no . . . .
C47 C48 C49 C50 177.7(3) no . . . .
C46 C49 C50 C51 37.7(4) no . . . .
C46 C49 C50 C53 -144.3(3) no . . . .
C48 C49 C50 C51 -139.9(3) no . . . .
C48 C49 C50 C53 38.2(4) no . . . .
C49 C50 C51 C52 177.4(3) no . . . .
C49 C50 C53 C54 -178.1(3) no . . . .
C51 C50 C53 C54 -0.0(5) no . . . .
C53 C50 C51 C52 -0.7(5) no . . . .
C50 C51 C52 C55 0.7(5) no . . . .
C51 C52 C55 C54 -0.0(5) no . . . .
C51 C52 C55 C56 -178.3(3) no . . . .
C50 C53 C54 C55 0.7(5) no . . . .
C53 C54 C55 C52 -0.7(5) no . . . .
C53 C54 C55 C56 177.6(3) no . . . .
C52 C55 C56 N15 -17.6(5) no . . . .
C52 C55 C56 N16 162.1(3) no . . . .
C54 C55 C56 N15 164.2(3) no . . . .
C54 C55 C56 N16 -16.1(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.839(5) no . .
N2 C5 2.867(5) no . .
N3 C10 2.869(5) no . .
N4 C12 2.845(5) no . .
N5 C17 2.826(4) no . .
N6 C19 2.873(4) no . .
N7 C24 2.869(4) no . .
N8 C26 2.838(4) no . .
N9 C31 2.825(5) no . .
N10 C33 2.877(5) no . .
N11 C38 2.870(5) no . .
N12 C40 2.841(5) no . .
N13 C45 2.838(4) no . .
N14 C47 2.884(4) no . .
N15 C52 2.876(4) no . .
N16 C54 2.846(4) no . .
C2 C7 2.802(5) no . .
C3 C6 2.769(5) no . .
C4 C5 2.772(4) no . .
C4 C9 2.993(5) no . .
C6 C11 3.025(5) no . .
C8 C13 2.804(5) no . .
C9 C12 2.767(5) no . .
C10 C11 2.765(4) no . .
C16 C21 2.808(4) no . .
C17 C20 2.774(5) no . .
C18 C19 2.781(5) no . .
C18 C23 2.996(4) no . .
C20 C25 3.022(4) no . .
C22 C27 2.802(4) no . .
C23 C26 2.777(5) no . .
C24 C25 2.774(5) no . .
C30 C35 2.805(5) no . .
C31 C34 2.766(5) no . .
C32 C33 2.777(4) no . .
C32 C37 3.015(5) no . .
C34 C39 3.022(5) no . .
C36 C41 2.809(5) no . .
C37 C40 2.769(5) no . .
C38 C39 2.770(4) no . .
C44 C49 2.810(4) no . .
C45 C48 2.757(5) no . .
C46 C47 2.763(5) no . .
C46 C51 3.034(4) no . .
C48 C53 3.018(4) no . .
C50 C55 2.808(4) no . .
C51 C54 2.754(5) no . .
C52 C53 2.767(5) no . .
S1 S4 3.292(3) no . 2_656
S1 S15 3.361(2) no . 2_645
S1 N15 3.373(4) no . 2_645
S2 S3 3.266(3) no . 2_656
S2 S5 3.3503(13) no . .
S2 N15 3.185(4) no . 2_645
S3 S2 3.266(3) no . 2_646
S3 S8 3.2575(13) no . 1_656
S3 N14 3.062(4) no . 2_646
S4 S1 3.292(3) no . 2_646
S4 S14 3.2360(19) no . 2_646
S4 N14 3.279(4) no . 2_646
S5 S2 3.3503(13) no . .
S5 S8 3.2277(17) no . 2_555
S5 N2 3.412(3) no . .
S6 S7 3.1977(17) no . 2_555
S6 S9 3.3306(17) no . .
S6 N2 3.169(3) no . .
S7 S6 3.1977(17) no . 2_545
S7 S12 3.2896(17) no . 1_554
S7 N3 3.075(3) no . 1_454
S7 N6 3.585(4) no . 2_545
S7 C10 3.589(3) no . 1_454
S8 S3 3.2575(13) no . 1_454
S8 S5 3.2277(17) no . 2_545
S8 N3 3.257(3) no . 1_454
S9 S6 3.3306(17) no . .
S9 S12 3.322(3) no . 2_556
S9 N6 3.419(3) no . .
S10 S11 3.312(3) no . 2_556
S10 S13 3.2729(17) no . 1_455
S10 N6 3.141(4) no . .
S11 S10 3.312(3) no . 2_546
S11 S16 3.3450(17) no . 1_556
S11 N7 3.101(4) no . 1_556
S11 C24 3.581(3) no . 1_556
S12 S7 3.2896(17) no . 1_556
S12 S9 3.322(3) no . 2_546
S12 N7 3.258(3) no . 1_556
S13 S10 3.2729(17) no . 1_655
S13 S16 3.573(4) no . 2_645
S13 N10 3.356(3) no . 1_655
S14 S4 3.2360(19) no . 2_656
S14 S15 3.552(4) no . 2_645
S14 N10 3.089(3) no . 1_655
S15 S1 3.361(2) no . 2_655
S15 S14 3.552(4) no . 2_655
S15 N11 3.161(3) no . 1_554
S16 S11 3.3450(17) no . 1_554
S16 S13 3.573(4) no . 2_655
S16 N11 3.320(3) no . 1_554
N1 N4 3.391(5) no . 2_656
N2 S5 3.412(3) no . .
N2 S6 3.169(3) no . .
N2 N3 3.356(5) no . 2_656
N3 S7 3.075(3) no . 1_656
N3 S8 3.257(3) no . 1_656
N3 N2 3.356(5) no . 2_646
N3 C1 3.584(5) no . 2_646
N4 N1 3.391(5) no . 2_646
N5 N8 3.348(5) no . 2_555
N6 S7 3.585(4) no . 2_555
N6 S9 3.419(3) no . .
N6 S10 3.141(4) no . .
N6 N7 3.314(5) no . 2_555
N7 S11 3.101(4) no . 1_554
N7 S12 3.258(3) no . 1_554
N7 N6 3.314(5) no . 2_545
N7 C15 3.570(5) no . 2_545
N8 N5 3.348(5) no . 2_545
N9 N12 3.416(5) no . 2_556
N10 S13 3.356(3) no . 1_455
N10 S14 3.089(3) no . 1_455
N10 N11 3.415(5) no . 2_556
N11 S15 3.161(3) no . 1_556
N11 S16 3.320(3) no . 1_556
N11 N10 3.415(5) no . 2_546
N12 N9 3.416(5) no . 2_546
N13 N16 3.576(6) no . 2_645
N14 S3 3.062(4) no . 2_656
N14 S4 3.279(4) no . 2_656
N14 N15 3.545(6) no . 2_645
N15 S1 3.373(4) no . 2_655
N15 S2 3.185(4) no . 2_655
N15 N14 3.545(6) no . 2_655
N16 N13 3.576(6) no . 2_655
C1 N3 3.584(5) no . 2_656
C1 C14 3.427(5) no . 2_656
C2 C10 3.401(5) no . 2_656
C2 C12 3.477(5) no . 2_646
C2 C13 3.517(5) no . 2_656
C3 C10 3.548(5) no . 2_656
C3 C12 3.581(5) no . 2_656
C3 C13 3.403(5) no . 2_656
C4 C8 3.457(5) no . 2_656
C4 C9 3.572(4) no . 2_656
C4 C11 3.597(5) no . 2_646
C5 C10 3.524(5) no . 2_656
C6 C8 3.486(4) no . 2_646
C6 C9 3.564(5) no . 2_656
C7 C8 3.593(4) no . 2_656
C7 C9 3.438(4) no . 2_656
C7 C11 3.557(5) no . 2_646
C8 C4 3.457(5) no . 2_646
C8 C6 3.486(4) no . 2_656
C8 C7 3.593(4) no . 2_646
C9 C4 3.572(4) no . 2_646
C9 C6 3.564(5) no . 2_646
C9 C7 3.438(4) no . 2_646
C10 S7 3.589(3) no . 1_656
C10 C2 3.401(5) no . 2_646
C10 C3 3.548(5) no . 2_646
C10 C5 3.524(5) no . 2_646
C11 C4 3.597(5) no . 2_656
C11 C7 3.557(5) no . 2_656
C12 C2 3.477(5) no . 2_656
C12 C3 3.581(5) no . 2_646
C13 C2 3.517(5) no . 2_646
C13 C3 3.403(5) no . 2_646
C14 C1 3.427(5) no . 2_646
C15 N7 3.570(5) no . 2_555
C15 C28 3.387(5) no . 2_555
C16 C24 3.396(5) no . 2_555
C16 C26 3.466(5) no . 2_545
C16 C27 3.511(5) no . 2_555
C17 C24 3.555(5) no . 2_555
C17 C26 3.556(5) no . 2_555
C17 C27 3.406(5) no . 2_555
C18 C22 3.453(5) no . 2_555
C18 C23 3.599(5) no . 2_555
C18 C25 3.593(5) no . 2_555
C19 C24 3.516(5) no . 2_555
C20 C22 3.470(5) no . 2_545
C20 C23 3.559(5) no . 2_555
C21 C22 3.589(5) no . 2_555
C21 C23 3.463(5) no . 2_555
C21 C25 3.559(5) no . 2_545
C22 C18 3.453(5) no . 2_545
C22 C20 3.470(5) no . 2_555
C22 C21 3.589(5) no . 2_545
C23 C18 3.599(5) no . 2_545
C23 C20 3.559(5) no . 2_545
C23 C21 3.463(5) no . 2_545
C24 S11 3.581(3) no . 1_554
C24 C16 3.396(5) no . 2_545
C24 C17 3.555(5) no . 2_545
C24 C19 3.516(5) no . 2_545
C25 C18 3.593(5) no . 2_545
C25 C21 3.559(5) no . 2_555
C26 C16 3.466(5) no . 2_555
C26 C17 3.556(5) no . 2_545
C27 C16 3.511(5) no . 2_545
C27 C17 3.406(5) no . 2_545
C28 C15 3.387(5) no . 2_545
C29 C42 3.463(5) no . 2_556
C30 C38 3.440(5) no . 2_556
C30 C40 3.454(5) no . 2_546
C30 C41 3.535(5) no . 2_556
C31 C38 3.599(5) no . 2_556
C31 C40 3.561(5) no . 2_556
C31 C41 3.432(5) no . 2_556
C32 C36 3.479(5) no . 2_556
C32 C39 3.584(5) no . 2_556
C33 C38 3.554(5) no . 2_556
C33 C41 3.561(5) no . 2_546
C34 C36 3.441(5) no . 2_546
C34 C37 3.581(5) no . 2_556
C35 C36 3.591(4) no . 2_556
C35 C37 3.485(4) no . 2_556
C35 C39 3.527(5) no . 2_546
C36 C32 3.479(5) no . 2_546
C36 C34 3.441(5) no . 2_556
C36 C35 3.591(4) no . 2_546
C37 C34 3.581(5) no . 2_546
C37 C35 3.485(4) no . 2_546
C38 C30 3.440(5) no . 2_546
C38 C31 3.599(5) no . 2_546
C38 C33 3.554(5) no . 2_546
C39 C32 3.584(5) no . 2_546
C39 C35 3.527(5) no . 2_556
C40 C30 3.454(5) no . 2_556
C40 C31 3.561(5) no . 2_546
C41 C30 3.535(5) no . 2_546
C41 C31 3.432(5) no . 2_546
C41 C33 3.561(5) no . 2_556
C42 C29 3.463(5) no . 2_546
C43 C56 3.571(6) no . 2_645
C44 C52 3.549(5) no . 2_655
C44 C54 3.423(5) no . 2_645
C44 C55 3.585(5) no . 2_645
C45 C54 3.594(5) no . 2_655
C45 C55 3.466(5) no . 2_655
C46 C50 3.524(5) no . 2_655
C46 C53 3.581(5) no . 2_655
C47 C52 3.573(5) no . 2_645
C47 C54 3.558(5) no . 2_645
C47 C55 3.462(5) no . 2_645
C48 C50 3.413(5) no . 2_645
C48 C51 3.569(5) no . 2_645
C48 C53 3.564(5) no . 2_645
C49 C51 3.496(5) no . 2_655
C49 C53 3.488(5) no . 2_645
C50 C46 3.524(5) no . 2_645
C50 C48 3.413(5) no . 2_655
C51 C48 3.569(5) no . 2_655
C51 C49 3.496(5) no . 2_645
C52 C44 3.549(5) no . 2_645
C52 C47 3.573(5) no . 2_655
C53 C46 3.581(5) no . 2_645
C53 C48 3.564(5) no . 2_655
C53 C49 3.488(5) no . 2_655
C54 C44 3.423(5) no . 2_655
C54 C45 3.594(5) no . 2_645
C54 C47 3.558(5) no . 2_655
C55 C44 3.585(5) no . 2_655
C55 C45 3.466(5) no . 2_645
C55 C47 3.462(5) no . 2_655
C56 C43 3.571(6) no . 2_655
N1 H3 2.5406 no . .
N2 H5 2.5744 no . .
N3 H10 2.5718 no . .
N4 H12 2.5611 no . .
N5 H17 2.5270 no . .
N6 H19 2.5842 no . .
N7 H24 2.5703 no . .
N8 H26 2.5498 no . .
N9 H31 2.5182 no . .
N10 H33 2.5835 no . .
N11 H38 2.5694 no . .
N12 H40 2.5487 no . .
N13 H45 2.5364 no . .
N14 H47 2.5896 no . .
N15 H52 2.5838 no . .
N16 H54 2.5469 no . .
C1 H3 2.6421 no . .
C1 H5 2.6479 no . .
C2 H4 3.2448 no . .
C2 H6 3.2475 no . .
C3 H5 3.2490 no . .
C4 H6 3.2401 no . .
C4 H9 2.7257 no . .
C5 H3 3.2468 no . .
C6 H4 3.2401 no . .
C6 H11 2.7987 no . .
C7 H3 3.2385 no . .
C7 H5 3.2583 no . .
C7 H9 2.6264 no . .
C7 H11 2.6773 no . .
C8 H4 2.6606 no . .
C8 H6 2.6437 no . .
C8 H10 3.2531 no . .
C8 H12 3.2451 no . .
C9 H4 2.7564 no . .
C9 H11 3.2331 no . .
C10 H12 3.2436 no . .
C11 H6 2.7721 no . .
C11 H9 3.2333 no . .
C12 H10 3.2447 no . .
C13 H9 3.2445 no . .
C13 H11 3.2433 no . .
C14 H10 2.6444 no . .
C14 H12 2.6539 no . .
C15 H17 2.6401 no . .
C15 H19 2.6530 no . .
C16 H18 3.2512 no . .
C16 H20 3.2449 no . .
C17 H19 3.2510 no . .
C18 H20 3.2469 no . .
C18 H23 2.7305 no . .
C19 H17 3.2498 no . .
C20 H18 3.2492 no . .
C20 H25 2.7924 no . .
C21 H17 3.2526 no . .
C21 H19 3.2642 no . .
C21 H23 2.6351 no . .
C21 H25 2.6654 no . .
C22 H18 2.6598 no . .
C22 H20 2.6542 no . .
C22 H24 3.2552 no . .
C22 H26 3.2581 no . .
C23 H18 2.7610 no . .
C23 H25 3.2412 no . .
C24 H26 3.2483 no . .
C25 H20 2.7687 no . .
C25 H23 3.2397 no . .
C26 H24 3.2475 no . .
C27 H23 3.2422 no . .
C27 H25 3.2497 no . .
C28 H24 2.6424 no . .
C28 H26 2.6529 no . .
C29 H31 2.6301 no . .
C29 H33 2.6487 no . .
C30 H32 3.2432 no . .
C30 H34 3.2420 no . .
C31 H33 3.2390 no . .
C32 H34 3.2510 no . .
C32 H37 2.7597 no . .
C33 H31 3.2376 no . .
C34 H32 3.2533 no . .
C34 H39 2.7949 no . .
C35 H31 3.2460 no . .
C35 H33 3.2628 no . .
C35 H37 2.6516 no . .
C35 H39 2.6683 no . .
C36 H32 2.6672 no . .
C36 H34 2.6527 no . .
C36 H38 3.2567 no . .
C36 H40 3.2496 no . .
C37 H32 2.7863 no . .
C37 H39 3.2503 no . .
C38 H40 3.2407 no . .
C39 H34 2.7695 no . .
C39 H37 3.2490 no . .
C40 H38 3.2403 no . .
C41 H37 3.2435 no . .
C41 H39 3.2442 no . .
C42 H38 2.6399 no . .
C42 H40 2.6446 no . .
C43 H45 2.6322 no . .
C43 H47 2.6493 no . .
C44 H46 3.2399 no . .
C44 H48 3.2411 no . .
C45 H47 3.2347 no . .
C46 H48 3.2373 no . .
C46 H51 2.7778 no . .
C47 H45 3.2335 no . .
C48 H46 3.2382 no . .
C48 H53 2.7897 no . .
C49 H45 3.2428 no . .
C49 H47 3.2546 no . .
C49 H51 2.6491 no . .
C49 H53 2.6689 no . .
C50 H46 2.6786 no . .
C50 H48 2.6428 no . .
C50 H52 3.2551 no . .
C50 H54 3.2373 no . .
C51 H46 2.8110 no . .
C51 H53 3.2379 no . .
C52 H54 3.2386 no . .
C53 H48 2.7615 no . .
C53 H51 3.2365 no . .
C54 H52 3.2407 no . .
C55 H51 3.2424 no . .
C55 H53 3.2382 no . .
C56 H52 2.6524 no . .
C56 H54 2.6402 no . .
H3 H4 2.2892 no . .
H4 H9 2.3368 no . .
H5 H6 2.3112 no . .
H6 H11 2.3964 no . .
H9 H10 2.3043 no . .
H11 H12 2.2943 no . .
H17 H18 2.3059 no . .
H18 H23 2.3412 no . .
H19 H20 2.3047 no . .
H20 H25 2.3879 no . .
H23 H24 2.3021 no . .
H25 H26 2.3179 no . .
H31 H32 2.2949 no . .
H32 H37 2.3779 no . .
H33 H34 2.3017 no . .
H34 H39 2.3922 no . .
H37 H38 2.2926 no . .
H39 H40 2.2956 no . .
H45 H46 2.2854 no . .
H46 H51 2.4040 no . .
H47 H48 2.2938 no . .
H48 H53 2.3852 no . .
H51 H52 2.2937 no . .
H53 H54 2.2790 no . .
S1 H33 3.2368 no . 1_655
S1 H34 2.9775 no . 1_655
S1 H37 3.4127 no . 2_646
S2 H47 3.5128 no . .
S2 H52 3.0114 no . 2_645
S3 H47 2.8916 no . 2_646
S4 H33 3.5236 no . 2_546
S4 H34 3.2636 no . 2_546
S4 H37 3.0602 no . .
S4 H38 3.2733 no . .
S5 H47 3.2167 no . .
S5 H48 2.9341 no . .
S5 H51 3.4123 no . 2_645
S6 H5 3.0538 no . .
S6 H10 3.4687 no . 2_656
S7 H10 2.8298 no . 1_454
S8 H47 3.5558 no . 2_545
S8 H48 3.3171 no . 2_545
S8 H51 3.0988 no . 1_455
S8 H52 3.2680 no . 1_455
S9 H6 3.4120 no . .
S9 H9 2.9290 no . 2_656
S9 H10 3.2130 no . 2_656
S10 H19 3.0675 no . .
S10 H24 3.4634 no . 2_555
S11 H24 2.8439 no . 1_556
S12 H5 3.2732 no . 2_556
S12 H6 3.0982 no . 2_556
S12 H9 3.3540 no . 1_455
S13 H19 3.5890 no . 1_655
S13 H20 3.3174 no . 1_655
S13 H23 2.9844 no . 2_655
S13 H24 3.2355 no . 2_655
S14 H33 2.9892 no . 1_655
S14 H38 3.5524 no . 2_656
S15 H38 2.9255 no . 1_554
S16 H19 3.2485 no . 2_555
S16 H20 3.0425 no . 2_555
S16 H23 3.3928 no . .
N1 H32 2.8176 no . 2_646
N1 H34 2.8920 no . 1_655
N1 H37 3.4755 no . 2_646
N4 H34 3.2745 no . 2_546
N4 H37 2.9124 no . .
N4 H39 2.8537 no . 2_546
N5 H46 2.8294 no . 2_645
N5 H48 2.8973 no . .
N5 H51 3.4551 no . 2_645
N8 H48 3.3459 no . 2_545
N8 H51 2.9117 no . 1_455
N8 H53 2.8659 no . 2_545
N9 H6 3.4101 no . .
N9 H9 2.8959 no . 2_656
N9 H11 2.8443 no . .
N12 H4 2.8595 no . 1_455
N12 H6 2.9062 no . 2_556
N12 H9 3.3952 no . 1_455
N13 H20 3.3149 no . 1_655
N13 H23 2.8968 no . 2_655
N13 H25 2.8510 no . 1_655
N16 H18 2.8393 no . .
N16 H20 2.8920 no . 2_555
N16 H23 3.4543 no . .
C2 H10 3.4282 no . 2_656
C2 H12 3.5271 no . 2_646
C3 H12 3.4986 no . 2_646
C3 H31 2.9881 no . 2_646
C3 H32 3.4001 no . 2_646
C3 H40 3.3132 no . 1_655
C4 H6 3.5898 no . 2_656
C4 H11 3.4176 no . 2_646
C4 H31 3.0825 no . 2_646
C4 H40 3.3169 no . 1_655
C5 H10 3.3568 no . 2_656
C6 H4 3.5492 no . 2_646
C6 H9 3.4163 no . 2_656
C7 H9 3.4705 no . 2_656
C7 H11 3.5638 no . 2_646
C8 H4 3.4943 no . 2_646
C8 H6 3.5763 no . 2_656
C9 H6 3.5447 no . 2_656
C10 H5 3.5354 no . 2_656
C11 H4 3.4715 no . 2_646
C11 H31 3.2584 no . .
C11 H40 3.0336 no . 2_546
C12 H3 3.4208 no . 2_646
C12 H31 3.2901 no . .
C12 H39 3.2599 no . 2_546
C12 H40 3.0604 no . 2_546
C13 H3 3.4341 no . 2_646
C16 H24 3.4238 no . 2_555
C16 H26 3.5220 no . 2_545
C17 H26 3.5332 no . 2_545
C17 H45 2.9892 no . 2_645
C17 H46 3.3345 no . 2_645
C17 H54 3.2858 no . .
C18 H20 3.5581 no . 2_555
C18 H25 3.4156 no . 2_545
C18 H45 3.0574 no . 2_645
C18 H54 3.3310 no . .
C19 H24 3.3492 no . 2_555
C20 H18 3.5247 no . 2_545
C20 H23 3.4299 no . 2_555
C21 H23 3.5136 no . 2_555
C21 H25 3.5465 no . 2_545
C22 H18 3.5059 no . 2_545
C22 H20 3.5645 no . 2_555
C23 H20 3.5544 no . 2_555
C24 H19 3.5162 no . 2_555
C25 H18 3.4691 no . 2_545
C25 H45 3.2479 no . 1_455
C25 H54 3.0612 no . 2_545
C26 H17 3.3910 no . 2_545
C26 H45 3.3227 no . 1_455
C26 H53 3.2983 no . 2_545
C26 H54 3.0514 no . 2_545
C27 H17 3.4337 no . 2_545
C30 H38 3.4743 no . 2_556
C30 H40 3.5013 no . 2_546
C31 H3 3.2709 no . 2_656
C31 H11 3.2878 no . .
C31 H12 2.9973 no . .
C31 H40 3.5121 no . 2_546
C32 H3 3.3145 no . 2_656
C32 H12 3.0153 no . .
C32 H34 3.5599 no . 2_556
C32 H39 3.4211 no . 2_546
C33 H38 3.4002 no . 2_556
C34 H32 3.5540 no . 2_546
C34 H37 3.4682 no . 2_556
C35 H37 3.5547 no . 2_556
C35 H39 3.5137 no . 2_546
C36 H32 3.5276 no . 2_546
C36 H34 3.5109 no . 2_556
C37 H34 3.5063 no . 2_556
C38 H33 3.4520 no . 2_556
C39 H3 3.0735 no . 1_455
C39 H12 3.2787 no . 2_556
C39 H32 3.4520 no . 2_546
C40 H3 3.0238 no . 1_455
C40 H4 3.3740 no . 1_455
C40 H12 3.3667 no . 2_556
C40 H31 3.4184 no . 2_546
C41 H31 3.4746 no . 2_546
C41 H33 3.5435 no . 2_556
C44 H52 3.5823 no . 2_655
C44 H54 3.4572 no . 2_645
C45 H17 3.2832 no . 2_655
C45 H25 3.2555 no . 1_655
C45 H26 3.0330 no . 1_655
C45 H54 3.4560 no . 2_645
C46 H17 3.2865 no . 2_655
C46 H26 3.0095 no . 1_655
C46 H53 3.4530 no . 2_645
C47 H52 3.4823 no . 2_655
C48 H51 3.5366 no . 2_655
C49 H51 3.5830 no . 2_655
C49 H53 3.5004 no . 2_645
C50 H46 3.5491 no . 2_645
C50 H48 3.4402 no . 2_655
C51 H48 3.4147 no . 2_655
C52 H47 3.3868 no . 2_655
C53 H17 3.0773 no . .
C53 H26 3.2899 no . 2_555
C53 H46 3.4213 no . 2_645
C54 H17 3.0012 no . .
C54 H18 3.4188 no . .
C54 H26 3.3501 no . 2_555
C54 H45 3.4731 no . 2_645
C55 H45 3.5226 no . 2_645
C55 H47 3.4641 no . 2_655
H3 C12 3.4208 no . 2_656
H3 C13 3.4341 no . 2_656
H3 C31 3.2709 no . 2_646
H3 C32 3.3145 no . 2_646
H3 C39 3.0735 no . 1_655
H3 C40 3.0238 no . 1_655
H3 H31 2.6830 no . 2_646
H3 H32 2.7748 no . 2_646
H3 H39 2.8269 no . 1_655
H3 H40 2.7432 no . 1_655
H4 N12 2.8595 no . 1_655
H4 C6 3.5492 no . 2_656
H4 C8 3.4943 no . 2_656
H4 C11 3.4715 no . 2_656
H4 C40 3.3740 no . 1_655
H4 H6 2.9967 no . 2_656
H4 H11 3.5689 no . 2_646
H4 H31 2.8473 no . 2_646
H4 H40 2.7506 no . 1_655
H5 S6 3.0538 no . .
H5 S12 3.2732 no . 2_546
H5 C10 3.5354 no . 2_646
H5 H10 3.4995 no . 2_656
H6 S9 3.4120 no . .
H6 S12 3.0982 no . 2_546
H6 N9 3.4101 no . .
H6 N12 2.9062 no . 2_546
H6 C4 3.5898 no . 2_646
H6 C8 3.5763 no . 2_646
H6 C9 3.5447 no . 2_646
H6 H4 2.9967 no . 2_646
H6 H9 3.5701 no . 2_656
H6 H40 3.5423 no . 2_546
H9 S9 2.9290 no . 2_646
H9 S12 3.3540 no . 1_655
H9 N9 2.8959 no . 2_646
H9 N12 3.3952 no . 1_655
H9 C6 3.4163 no . 2_646
H9 C7 3.4705 no . 2_646
H9 H6 3.5701 no . 2_646
H9 H11 3.1099 no . 2_646
H10 S6 3.4687 no . 2_646
H10 S7 2.8298 no . 1_656
H10 S9 3.2130 no . 2_646
H10 C2 3.4282 no . 2_646
H10 C5 3.3568 no . 2_646
H10 H5 3.4995 no . 2_646
H11 N9 2.8443 no . .
H11 C4 3.4176 no . 2_656
H11 C7 3.5638 no . 2_656
H11 C31 3.2878 no . .
H11 H4 3.5689 no . 2_656
H11 H9 3.1099 no . 2_656
H11 H31 2.6782 no . .
H11 H40 2.7721 no . 2_546
H12 C2 3.5271 no . 2_656
H12 C3 3.4986 no . 2_656
H12 C31 2.9973 no . .
H12 C32 3.0153 no . .
H12 C39 3.2787 no . 2_546
H12 C40 3.3667 no . 2_546
H12 H31 2.7393 no . .
H12 H32 2.7713 no . .
H12 H39 2.6675 no . 2_546
H12 H40 2.8424 no . 2_546
H17 C26 3.3910 no . 2_555
H17 C27 3.4337 no . 2_555
H17 C45 3.2832 no . 2_645
H17 C46 3.2865 no . 2_645
H17 C53 3.0773 no . .
H17 C54 3.0012 no . .
H17 H26 3.5602 no . 2_555
H17 H45 2.7157 no . 2_645
H17 H46 2.7238 no . 2_645
H17 H53 2.8287 no . .
H17 H54 2.6959 no . .
H18 N16 2.8393 no . .
H18 C20 3.5247 no . 2_555
H18 C22 3.5059 no . 2_555
H18 C25 3.4691 no . 2_555
H18 C54 3.4188 no . .
H18 H20 2.9723 no . 2_555
H18 H25 3.5869 no . 2_545
H18 H45 2.8263 no . 2_645
H18 H54 2.7891 no . .
H19 S10 3.0675 no . .
H19 S13 3.5890 no . 1_455
H19 S16 3.2485 no . 2_545
H19 C24 3.5162 no . 2_545
H19 H24 3.4881 no . 2_555
H20 S13 3.3174 no . 1_455
H20 S16 3.0425 no . 2_545
H20 N13 3.3149 no . 1_455
H20 N16 2.8920 no . 2_545
H20 C18 3.5581 no . 2_545
H20 C22 3.5645 no . 2_545
H20 C23 3.5544 no . 2_545
H20 H18 2.9723 no . 2_545
H20 H23 3.5674 no . 2_555
H23 S13 2.9844 no . 2_645
H23 S16 3.3928 no . .
H23 N13 2.8968 no . 2_645
H23 N16 3.4543 no . .
H23 C20 3.4299 no . 2_545
H23 C21 3.5136 no . 2_545
H23 H20 3.5674 no . 2_545
H23 H25 3.1439 no . 2_545
H24 S10 3.4634 no . 2_545
H24 S11 2.8439 no . 1_554
H24 S13 3.2355 no . 2_645
H24 C16 3.4238 no . 2_545
H24 C19 3.3492 no . 2_545
H24 H19 3.4881 no . 2_545
H25 N13 2.8510 no . 1_455
H25 C18 3.4156 no . 2_555
H25 C21 3.5465 no . 2_555
H25 C45 3.2555 no . 1_455
H25 H18 3.5869 no . 2_555
H25 H23 3.1439 no . 2_555
H25 H45 2.6478 no . 1_455
H25 H54 2.8084 no . 2_545
H26 C16 3.5220 no . 2_555
H26 C17 3.5332 no . 2_555
H26 C45 3.0330 no . 1_455
H26 C46 3.0095 no . 1_455
H26 C53 3.2899 no . 2_545
H26 C54 3.3501 no . 2_545
H26 H17 3.5602 no . 2_545
H26 H45 2.7996 no . 1_455
H26 H46 2.7557 no . 1_455
H26 H51 3.5395 no . 1_455
H26 H53 2.6918 no . 2_545
H26 H54 2.8072 no . 2_545
H31 C3 2.9881 no . 2_656
H31 C4 3.0825 no . 2_656
H31 C11 3.2584 no . .
H31 C12 3.2901 no . .
H31 C40 3.4184 no . 2_556
H31 C41 3.4746 no . 2_556
H31 H3 2.6830 no . 2_656
H31 H4 2.8473 no . 2_656
H31 H11 2.6782 no . .
H31 H12 2.7393 no . .
H31 H40 3.5615 no . 2_556
H32 N1 2.8176 no . 2_656
H32 C3 3.4001 no . 2_656
H32 C34 3.5540 no . 2_556
H32 C36 3.5276 no . 2_556
H32 C39 3.4520 no . 2_556
H32 H3 2.7748 no . 2_656
H32 H12 2.7713 no . .
H32 H34 2.9799 no . 2_556
H32 H39 3.5962 no . 2_556
H33 S1 3.2368 no . 1_455
H33 S4 3.5236 no . 2_556
H33 S14 2.9892 no . 1_455
H33 C38 3.4520 no . 2_546
H33 C41 3.5435 no . 2_546
H33 H38 3.5481 no . 2_556
H34 S1 2.9775 no . 1_455
H34 S4 3.2636 no . 2_556
H34 N1 2.8920 no . 1_455
H34 N4 3.2745 no . 2_556
H34 C32 3.5599 no . 2_546
H34 C36 3.5109 no . 2_546
H34 C37 3.5063 no . 2_546
H34 H32 2.9799 no . 2_546
H34 H37 3.5917 no . 2_556
H37 S1 3.4127 no . 2_656
H37 S4 3.0602 no . .
H37 N1 3.4755 no . 2_656
H37 N4 2.9124 no . .
H37 C34 3.4682 no . 2_546
H37 C35 3.5547 no . 2_546
H37 H34 3.5917 no . 2_546
H37 H39 3.1300 no . 2_546
H38 S4 3.2733 no . .
H38 S14 3.5524 no . 2_646
H38 S15 2.9255 no . 1_556
H38 C30 3.4743 no . 2_546
H38 C33 3.4002 no . 2_546
H38 H33 3.5481 no . 2_546
H39 N4 2.8537 no . 2_556
H39 C12 3.2599 no . 2_556
H39 C32 3.4211 no . 2_556
H39 C35 3.5137 no . 2_556
H39 H3 2.8269 no . 1_455
H39 H12 2.6675 no . 2_556
H39 H32 3.5962 no . 2_546
H39 H37 3.1300 no . 2_556
H40 C3 3.3132 no . 1_455
H40 C4 3.3169 no . 1_455
H40 C11 3.0336 no . 2_556
H40 C12 3.0604 no . 2_556
H40 C30 3.5013 no . 2_556
H40 C31 3.5121 no . 2_556
H40 H3 2.7432 no . 1_455
H40 H4 2.7506 no . 1_455
H40 H6 3.5423 no . 2_556
H40 H11 2.7721 no . 2_556
H40 H12 2.8424 no . 2_556
H40 H31 3.5615 no . 2_546
H45 C17 2.9892 no . 2_655
H45 C18 3.0574 no . 2_655
H45 C25 3.2479 no . 1_655
H45 C26 3.3227 no . 1_655
H45 C54 3.4731 no . 2_655
H45 C55 3.5226 no . 2_655
H45 H17 2.7157 no . 2_655
H45 H18 2.8263 no . 2_655
H45 H25 2.6478 no . 1_655
H45 H26 2.7996 no . 1_655
H45 H54 3.5890 no . 2_655
H46 N5 2.8294 no . 2_655
H46 C17 3.3345 no . 2_655
H46 C50 3.5491 no . 2_655
H46 C53 3.4213 no . 2_655
H46 H17 2.7238 no . 2_655
H46 H26 2.7557 no . 1_655
H46 H48 3.0251 no . 2_655
H46 H53 3.5602 no . 2_655
H47 S2 3.5128 no . .
H47 S3 2.8916 no . 2_656
H47 S5 3.2167 no . .
H47 S8 3.5558 no . 2_555
H47 C52 3.3868 no . 2_645
H47 C55 3.4641 no . 2_645
H47 H52 3.5658 no . 2_645
H48 S5 2.9341 no . .
H48 S8 3.3171 no . 2_555
H48 N5 2.8973 no . .
H48 N8 3.3459 no . 2_555
H48 C50 3.4402 no . 2_645
H48 C51 3.4147 no . 2_645
H48 H46 3.0251 no . 2_645
H48 H51 3.5462 no . 2_645
H51 S5 3.4123 no . 2_655
H51 S8 3.0988 no . 1_655
H51 N5 3.4551 no . 2_655
H51 N8 2.9117 no . 1_655
H51 C48 3.5366 no . 2_645
H51 C49 3.5830 no . 2_645
H51 H26 3.5395 no . 1_655
H51 H48 3.5462 no . 2_655
H51 H53 3.0849 no . 2_645
H52 S2 3.0114 no . 2_655
H52 S8 3.2680 no . 1_655
H52 C44 3.5823 no . 2_645
H52 C47 3.4823 no . 2_645
H52 H47 3.5658 no . 2_655
H53 N8 2.8659 no . 2_555
H53 C26 3.2983 no . 2_555
H53 C46 3.4530 no . 2_655
H53 C49 3.5004 no . 2_655
H53 H17 2.8287 no . .
H53 H26 2.6918 no . 2_555
H53 H46 3.5602 no . 2_645
H53 H51 3.0849 no . 2_655
H54 C17 3.2858 no . .
H54 C18 3.3310 no . .
H54 C25 3.0612 no . 2_555
H54 C26 3.0514 no . 2_555
H54 C44 3.4572 no . 2_655
H54 C45 3.4560 no . 2_655
H54 H17 2.6959 no . .
H54 H18 2.7891 no . .
H54 H25 2.8084 no . 2_555
H54 H26 2.8072 no . 2_555
H54 H45 3.5890 no . 2_645
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_300K
_audit_block_doi                 10.5517/cc134wrw
_database_code_depnum_ccdc_archive 'CCDC 1017598'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.576(3)
_cell_length_b                   7.1808(11)
_cell_length_c                   25.536(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.7071(19)
_cell_angle_gamma                90.0000
_cell_volume                     2720.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6619
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    300
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.933

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

_diffrn_ambient_temperature      300
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            22055
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11935
_reflns_number_gt                8482
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1383
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11935
_refine_ls_number_parameters     793
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0477P)²+2.8633P] 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         0.390
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5256 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.15(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78680(8) -0.0084(3) 0.32243(5) 0.0391(4) Uani 1.0 2 d . . .
S2 S 0.66390(8) -0.0123(3) 0.26061(5) 0.0423(4) Uani 1.0 2 d . . .
S3 S 0.32925(8) -0.0644(3) 0.74168(5) 0.0392(4) Uani 1.0 2 d . . .
S4 S 0.20640(8) -0.0558(3) 0.67987(5) 0.0420(4) Uani 1.0 2 d . . .
S5 S 0.46442(7) 0.12139(19) 0.17656(4) 0.0345(3) Uani 1.0 2 d . . .
S6 S 0.40300(7) 0.1141(2) 0.23844(4) 0.0353(3) Uani 1.0 2 d . . .
S7 S -0.41176(7) 0.05447(18) -0.24275(4) 0.0334(3) Uani 1.0 2 d . . .
S8 S -0.47295(7) 0.06525(19) -0.18057(4) 0.0356(3) Uani 1.0 2 d . . .
S9 S 0.29034(8) 0.2508(3) 0.32403(4) 0.0409(4) Uani 1.0 2 d . . .
S10 S 0.16791(9) 0.2346(3) 0.26208(4) 0.0425(4) Uani 1.0 2 d . . .
S11 S -0.16658(9) 0.1896(3) 0.74324(4) 0.0393(4) Uani 1.0 2 d . . .
S12 S -0.28949(9) 0.2060(3) 0.68163(5) 0.0406(4) Uani 1.0 2 d . . .
S13 S 0.97084(9) 0.3298(5) 0.17864(5) 0.0574(5) Uani 1.0 2 d . . .
S14 S 0.91025(9) 0.3197(4) 0.24059(5) 0.0497(4) Uani 1.0 2 d . . .
S15 S 0.09482(9) 0.3433(4) -0.24055(5) 0.0501(4) Uani 1.0 2 d . . .
S16 S 0.03398(9) 0.3515(4) -0.17883(5) 0.0448(4) Uani 1.0 2 d . . .
N1 N 0.7422(3) 0.0036(6) 0.37272(13) 0.0348(9) Uani 1.0 2 d . . .
N2 N 0.6032(3) 0.0010(6) 0.30256(14) 0.0349(9) Uani 1.0 2 d . . .
N3 N 0.3889(3) -0.0358(6) 0.69967(14) 0.0345(10) Uani 1.0 2 d . . .
N4 N 0.2503(3) -0.0280(6) 0.63016(14) 0.0373(10) Uani 1.0 2 d . . .
N5 N 0.3694(3) 0.1276(6) 0.12644(12) 0.0335(9) Uani 1.0 2 d . . .
N6 N 0.3006(3) 0.1232(6) 0.19617(12) 0.0327(8) Uani 1.0 2 d . . .
N7 N -0.3102(3) 0.0809(6) -0.20089(12) 0.0313(8) Uani 1.0 2 d . . .
N8 N -0.3790(2) 0.0897(6) -0.13115(13) 0.0317(8) Uani 1.0 2 d . . .
N9 N 0.2452(3) 0.2608(6) 0.37371(14) 0.0366(9) Uani 1.0 2 d . . .
N10 N 0.1074(3) 0.2441(7) 0.30434(14) 0.0396(10) Uani 1.0 2 d . . .
N11 N -0.1069(3) 0.2156(6) 0.70092(14) 0.0365(10) Uani 1.0 2 d . . .
N12 N -0.2451(3) 0.2314(6) 0.63229(14) 0.0349(9) Uani 1.0 2 d . . .
N13 N 0.8771(3) 0.3489(8) 0.12933(14) 0.0474(11) Uani 1.0 2 d . . .
N14 N 0.8079(3) 0.3404(7) 0.19823(13) 0.0391(9) Uani 1.0 2 d . . .
N15 N 0.1972(3) 0.3595(7) -0.19843(14) 0.0409(10) Uani 1.0 2 d . . .
N16 N 0.1285(3) 0.3646(7) -0.12910(14) 0.0385(9) Uani 1.0 2 d . . .
C1 C 0.6518(3) 0.0045(6) 0.35608(16) 0.0279(9) Uani 1.0 2 d . . .
C2 C 0.6045(3) 0.0128(6) 0.39798(15) 0.0236(8) Uani 1.0 2 d . . .
C3 C 0.6508(3) 0.0676(6) 0.45124(16) 0.0279(9) Uani 1.0 2 d . . .
C4 C 0.6083(3) 0.0732(6) 0.49139(15) 0.0261(8) Uani 1.0 2 d . . .
C5 C 0.5142(3) -0.0381(6) 0.38536(16) 0.0273(9) Uani 1.0 2 d . . .
C6 C 0.4711(3) -0.0313(6) 0.42527(16) 0.0282(9) Uani 1.0 2 d . . .
C7 C 0.5176(3) 0.0242(6) 0.47920(14) 0.0232(8) Uani 1.0 2 d . . .
C8 C 0.4727(3) 0.0233(6) 0.52252(15) 0.0235(8) Uani 1.0 2 d . . .
C9 C 0.5196(3) -0.0382(6) 0.57576(15) 0.0250(9) Uani 1.0 2 d . . .
C10 C 0.4776(3) -0.0482(6) 0.61574(15) 0.0262(9) Uani 1.0 2 d . . .
C11 C 0.3825(3) 0.0749(6) 0.51153(15) 0.0261(8) Uani 1.0 2 d . . .
C12 C 0.3405(3) 0.0649(6) 0.55190(15) 0.0281(9) Uani 1.0 2 d . . .
C13 C 0.3869(3) 0.0002(6) 0.60475(15) 0.0252(9) Uani 1.0 2 d . . .
C14 C 0.3408(3) -0.0222(6) 0.64642(17) 0.0312(10) Uani 1.0 2 d . . .
C15 C 0.2957(3) 0.1280(6) 0.14297(14) 0.0258(8) Uani 1.0 2 d . . .
C16 C 0.2069(3) 0.1343(6) 0.10065(14) 0.0249(8) Uani 1.0 2 d . . .
C17 C 0.1995(3) 0.1886(6) 0.04705(14) 0.0240(8) Uani 1.0 2 d . . .
C18 C 0.1173(3) 0.1928(6) 0.00687(15) 0.0278(9) Uani 1.0 2 d . . .
C19 C 0.1291(3) 0.0825(6) 0.11324(14) 0.0253(8) Uani 1.0 2 d . . .
C20 C 0.0464(3) 0.0859(6) 0.07309(15) 0.0272(9) Uani 1.0 2 d . . .
C21 C 0.0384(3) 0.1424(6) 0.01908(13) 0.0226(8) Uani 1.0 2 d . . .
C22 C -0.0500(3) 0.1406(6) -0.02422(13) 0.0222(8) Uani 1.0 2 d . . .
C23 C -0.0558(3) 0.0801(6) -0.07741(15) 0.0258(8) Uani 1.0 2 d . . .
C24 C -0.1387(3) 0.0690(6) -0.11743(14) 0.0254(8) Uani 1.0 2 d . . .
C25 C -0.1294(3) 0.1918(6) -0.01327(14) 0.0252(9) Uani 1.0 2 d . . .
C26 C -0.2111(3) 0.1825(6) -0.05319(15) 0.0282(9) Uani 1.0 2 d . . .
C27 C -0.2174(3) 0.1185(6) -0.10564(14) 0.0236(8) Uani 1.0 2 d . . .
C28 C -0.3052(3) 0.0956(6) -0.14807(15) 0.0264(9) Uani 1.0 2 d . . .
C29 C 0.1553(3) 0.2535(7) 0.35728(16) 0.0289(9) Uani 1.0 2 d . . .
C30 C 0.1090(3) 0.2603(6) 0.39940(14) 0.0248(8) Uani 1.0 2 d . . .
C31 C 0.1552(3) 0.3197(7) 0.45285(14) 0.0280(9) Uani 1.0 2 d . . .
C32 C 0.1128(3) 0.3225(6) 0.49272(14) 0.0273(8) Uani 1.0 2 d . . .
C33 C 0.0185(3) 0.2087(6) 0.38740(15) 0.0294(10) Uani 1.0 2 d . . .
C34 C -0.0242(3) 0.2144(6) 0.42731(15) 0.0257(9) Uani 1.0 2 d . . .
C35 C 0.0223(3) 0.2709(6) 0.48120(14) 0.0233(8) Uani 1.0 2 d . . .
C36 C -0.0231(3) 0.2711(6) 0.52421(14) 0.0236(8) Uani 1.0 2 d . . .
C37 C 0.0244(3) 0.2117(6) 0.57783(15) 0.0249(9) Uani 1.0 2 d . . .
C38 C -0.0182(3) 0.2019(6) 0.61810(15) 0.0266(9) Uani 1.0 2 d . . .
C39 C -0.1135(3) 0.3202(6) 0.51290(15) 0.0267(8) Uani 1.0 2 d . . .
C40 C -0.1554(3) 0.3125(6) 0.55342(14) 0.0258(8) Uani 1.0 2 d . . .
C41 C -0.1087(3) 0.2511(6) 0.60620(14) 0.0226(8) Uani 1.0 2 d . . .
C42 C -0.1552(3) 0.2320(6) 0.64830(16) 0.0285(9) Uani 1.0 2 d . . .
C43 C 0.8029(3) 0.3529(7) 0.14493(16) 0.0326(10) Uani 1.0 2 d . . .
C44 C 0.7140(3) 0.3740(6) 0.10302(15) 0.0265(9) Uani 1.0 2 d . . .
C45 C 0.7086(3) 0.4343(6) 0.05037(16) 0.0289(9) Uani 1.0 2 d . . .
C46 C 0.6257(3) 0.4450(6) 0.00993(16) 0.0284(9) Uani 1.0 2 d . . .
C47 C 0.6358(3) 0.3228(6) 0.11492(15) 0.0267(8) Uani 1.0 2 d . . .
C48 C 0.5535(3) 0.3323(6) 0.07434(14) 0.0247(8) Uani 1.0 2 d . . .
C49 C 0.5467(3) 0.3924(6) 0.02096(14) 0.0227(8) Uani 1.0 2 d . . .
C50 C 0.4585(3) 0.3936(6) -0.02214(14) 0.0241(8) Uani 1.0 2 d . . .
C51 C 0.4514(3) 0.3375(6) -0.07592(14) 0.0268(8) Uani 1.0 2 d . . .
C52 C 0.3692(3) 0.3292(6) -0.11603(15) 0.0282(9) Uani 1.0 2 d . . .
C53 C 0.3804(3) 0.4404(6) -0.00995(15) 0.0269(9) Uani 1.0 2 d . . .
C54 C 0.2974(3) 0.4353(6) -0.05027(16) 0.0279(9) Uani 1.0 2 d . . .
C55 C 0.2911(3) 0.3790(6) -0.10312(15) 0.0254(8) Uani 1.0 2 d . . .
C56 C 0.2022(3) 0.3669(7) -0.14520(16) 0.0307(9) Uani 1.0 2 d . . .
H3 H 0.7112 0.1010 0.4600 0.0335 Uiso 1.0 2 calc R . .
H4 H 0.6404 0.1099 0.5269 0.0313 Uiso 1.0 2 calc R . .
H5 H 0.4829 -0.0767 0.3499 0.0327 Uiso 1.0 2 calc R . .
H6 H 0.4106 -0.0638 0.4163 0.0338 Uiso 1.0 2 calc R . .
H9 H 0.5798 -0.0725 0.5840 0.0300 Uiso 1.0 2 calc R . .
H10 H 0.5101 -0.0879 0.6508 0.0315 Uiso 1.0 2 calc R . .
H11 H 0.3503 0.1164 0.4766 0.0313 Uiso 1.0 2 calc R . .
H12 H 0.2807 0.1017 0.5439 0.0337 Uiso 1.0 2 calc R . .
H17 H 0.2511 0.2227 0.0383 0.0288 Uiso 1.0 2 calc R . .
H18 H 0.1140 0.2292 -0.0286 0.0333 Uiso 1.0 2 calc R . .
H19 H 0.1329 0.0457 0.1488 0.0304 Uiso 1.0 2 calc R . .
H20 H -0.0049 0.0502 0.0819 0.0327 Uiso 1.0 2 calc R . .
H23 H -0.0037 0.0472 -0.0858 0.0310 Uiso 1.0 2 calc R . .
H24 H -0.1419 0.0282 -0.1525 0.0305 Uiso 1.0 2 calc R . .
H25 H -0.1266 0.2329 0.0217 0.0303 Uiso 1.0 2 calc R . .
H26 H -0.2629 0.2192 -0.0452 0.0338 Uiso 1.0 2 calc R . .
H31 H 0.2150 0.3575 0.4613 0.0336 Uiso 1.0 2 calc R . .
H32 H 0.1449 0.3594 0.5282 0.0327 Uiso 1.0 2 calc R . .
H33 H -0.0132 0.1702 0.3520 0.0353 Uiso 1.0 2 calc R . .
H34 H -0.0845 0.1805 0.4185 0.0308 Uiso 1.0 2 calc R . .
H37 H 0.0848 0.1788 0.5862 0.0299 Uiso 1.0 2 calc R . .
H38 H 0.0138 0.1623 0.6533 0.0319 Uiso 1.0 2 calc R . .
H39 H -0.1460 0.3586 0.4777 0.0320 Uiso 1.0 2 calc R . .
H40 H -0.2153 0.3486 0.5454 0.0309 Uiso 1.0 2 calc R . .
H45 H 0.7608 0.4676 0.0422 0.0347 Uiso 1.0 2 calc R . .
H46 H 0.6228 0.4878 -0.0250 0.0341 Uiso 1.0 2 calc R . .
H47 H 0.6389 0.2823 0.1500 0.0320 Uiso 1.0 2 calc R . .
H48 H 0.5015 0.2982 0.0826 0.0296 Uiso 1.0 2 calc R . .
H51 H 0.5032 0.3052 -0.0846 0.0321 Uiso 1.0 2 calc R . .
H52 H 0.3656 0.2909 -0.1514 0.0338 Uiso 1.0 2 calc R . .
H53 H 0.3836 0.4755 0.0256 0.0323 Uiso 1.0 2 calc R . .
H54 H 0.2457 0.4700 -0.0417 0.0335 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.0782(16) yes . .
S1 N1 1.637(5) yes . .
S2 N2 1.633(5) yes . .
S3 S4 2.0783(16) yes . .
S3 N3 1.632(5) yes . .
S4 N4 1.627(5) yes . .
S5 S6 2.0819(17) yes . .
S5 N5 1.636(3) yes . .
S6 N6 1.633(3) yes . .
S7 S8 2.0871(17) yes . .
S7 N7 1.629(3) yes . .
S8 N8 1.626(3) yes . .
S9 S10 2.0779(15) yes . .
S9 N9 1.629(5) yes . .
S10 N10 1.636(5) yes . .
S11 S12 2.0789(16) yes . .
S11 N11 1.637(5) yes . .
S12 N12 1.622(5) yes . .
S13 S14 2.075(3) yes . .
S13 N13 1.618(4) yes . .
S14 N14 1.638(4) yes . .
S15 S16 2.072(3) yes . .
S15 N15 1.634(4) yes . .
S16 N16 1.628(4) yes . .
N1 C1 1.342(6) yes . .
N2 C1 1.346(5) yes . .
N3 C14 1.342(5) yes . .
N4 C14 1.344(6) yes . .
N5 C15 1.338(6) yes . .
N6 C15 1.338(5) yes . .
N7 C28 1.331(5) yes . .
N8 C28 1.345(6) yes . .
N9 C29 1.334(6) yes . .
N10 C29 1.332(5) yes . .
N11 C42 1.331(5) yes . .
N12 C42 1.333(6) yes . .
N13 C43 1.331(7) yes . .
N14 C43 1.343(6) yes . .
N15 C56 1.339(6) yes . .
N16 C56 1.333(7) yes . .
C1 C2 1.473(7) yes . .
C2 C3 1.388(5) yes . .
C2 C5 1.392(6) yes . .
C3 C4 1.379(7) yes . .
C4 C7 1.397(6) yes . .
C5 C6 1.381(7) yes . .
C6 C7 1.404(5) yes . .
C7 C8 1.478(6) yes . .
C8 C9 1.405(5) yes . .
C8 C11 1.396(6) yes . .
C9 C10 1.372(7) yes . .
C10 C13 1.399(6) yes . .
C11 C12 1.381(7) yes . .
C12 C13 1.402(5) yes . .
C13 C14 1.461(7) yes . .
C15 C16 1.475(5) yes . .
C16 C17 1.394(6) yes . .
C16 C19 1.396(6) yes . .
C17 C18 1.376(5) yes . .
C18 C21 1.404(7) yes . .
C19 C20 1.381(5) yes . .
C20 C21 1.406(6) yes . .
C21 C22 1.481(5) yes . .
C22 C23 1.403(6) yes . .
C22 C25 1.397(6) yes . .
C23 C24 1.384(5) yes . .
C24 C27 1.394(6) yes . .
C25 C26 1.369(5) yes . .
C26 C27 1.391(6) yes . .
C27 C28 1.473(5) yes . .
C29 C30 1.467(7) yes . .
C30 C31 1.402(5) yes . .
C30 C33 1.398(6) yes . .
C31 C32 1.372(6) yes . .
C32 C35 1.399(6) yes . .
C33 C34 1.376(7) yes . .
C34 C35 1.406(5) yes . .
C35 C36 1.476(6) yes . .
C36 C37 1.410(5) yes . .
C36 C39 1.394(6) yes . .
C37 C38 1.384(7) yes . .
C38 C41 1.395(6) yes . .
C39 C40 1.383(6) yes . .
C40 C41 1.394(5) yes . .
C41 C42 1.474(7) yes . .
C43 C44 1.478(5) yes . .
C44 C45 1.391(6) yes . .
C44 C47 1.391(7) yes . .
C45 C46 1.389(6) yes . .
C46 C49 1.395(7) yes . .
C47 C48 1.384(5) yes . .
C48 C49 1.403(6) yes . .
C49 C50 1.476(5) yes . .
C50 C51 1.403(6) yes . .
C50 C53 1.385(7) yes . .
C51 C52 1.376(5) yes . .
C52 C55 1.401(7) yes . .
C53 C54 1.386(5) yes . .
C54 C55 1.383(6) yes . .
C55 C56 1.474(5) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.82(13) yes . . .
S1 S2 N2 94.83(13) yes . . .
S4 S3 N3 94.24(13) yes . . .
S3 S4 N4 95.03(14) yes . . .
S6 S5 N5 94.56(15) yes . . .
S5 S6 N6 94.54(14) yes . . .
S8 S7 N7 94.22(14) yes . . .
S7 S8 N8 94.75(15) yes . . .
S10 S9 N9 94.68(14) yes . . .
S9 S10 N10 94.30(13) yes . . .
S12 S11 N11 94.08(14) yes . . .
S11 S12 N12 94.71(14) yes . . .
S14 S13 N13 94.82(17) yes . . .
S13 S14 N14 94.03(15) yes . . .
S16 S15 N15 94.47(16) yes . . .
S15 S16 N16 94.65(17) yes . . .
S1 N1 C1 114.0(3) yes . . .
S2 N2 C1 114.1(3) yes . . .
S3 N3 C14 114.9(4) yes . . .
S4 N4 C14 114.4(3) yes . . .
S5 N5 C15 114.3(3) yes . . .
S6 N6 C15 114.5(3) yes . . .
S7 N7 C28 114.8(3) yes . . .
S8 N8 C28 114.2(3) yes . . .
S9 N9 C29 114.4(3) yes . . .
S10 N10 C29 114.4(4) yes . . .
S11 N11 C42 114.6(4) yes . . .
S12 N12 C42 114.7(3) yes . . .
S13 N13 C43 115.4(3) yes . . .
S14 N14 C43 114.8(4) yes . . .
S15 N15 C56 114.5(4) yes . . .
S16 N16 C56 114.8(3) yes . . .
N1 C1 N2 122.2(5) yes . . .
N1 C1 C2 118.6(4) yes . . .
N2 C1 C2 119.2(4) yes . . .
C1 C2 C3 119.9(4) yes . . .
C1 C2 C5 120.9(4) yes . . .
C3 C2 C5 119.2(4) yes . . .
C2 C3 C4 120.9(4) yes . . .
C3 C4 C7 120.5(4) yes . . .
C2 C5 C6 120.2(4) yes . . .
C5 C6 C7 120.8(4) yes . . .
C4 C7 C6 118.3(4) yes . . .
C4 C7 C8 120.8(3) yes . . .
C6 C7 C8 120.8(4) yes . . .
C7 C8 C9 120.0(4) yes . . .
C7 C8 C11 121.6(4) yes . . .
C9 C8 C11 118.3(4) yes . . .
C8 C9 C10 120.8(4) yes . . .
C9 C10 C13 121.3(4) yes . . .
C8 C11 C12 120.8(4) yes . . .
C11 C12 C13 120.9(4) yes . . .
C10 C13 C12 117.9(4) yes . . .
C10 C13 C14 121.1(4) yes . . .
C12 C13 C14 121.0(4) yes . . .
N3 C14 N4 121.4(5) yes . . .
N3 C14 C13 120.0(4) yes . . .
N4 C14 C13 118.6(4) yes . . .
N5 C15 N6 122.1(3) yes . . .
N5 C15 C16 118.2(4) yes . . .
N6 C15 C16 119.7(4) yes . . .
C15 C16 C17 120.5(4) yes . . .
C15 C16 C19 120.7(4) yes . . .
C17 C16 C19 118.9(3) yes . . .
C16 C17 C18 121.2(4) yes . . .
C17 C18 C21 120.5(4) yes . . .
C16 C19 C20 120.2(4) yes . . .
C19 C20 C21 121.1(4) yes . . .
C18 C21 C20 118.0(3) yes . . .
C18 C21 C22 121.0(4) yes . . .
C20 C21 C22 120.9(4) yes . . .
C21 C22 C23 119.8(4) yes . . .
C21 C22 C25 121.8(4) yes . . .
C23 C22 C25 118.4(3) yes . . .
C22 C23 C24 120.3(4) yes . . .
C23 C24 C27 120.7(4) yes . . .
C22 C25 C26 121.1(4) yes . . .
C25 C26 C27 120.7(4) yes . . .
C24 C27 C26 118.9(3) yes . . .
C24 C27 C28 119.6(4) yes . . .
C26 C27 C28 121.5(4) yes . . .
N7 C28 N8 122.0(3) yes . . .
N7 C28 C27 120.6(4) yes . . .
N8 C28 C27 117.4(4) yes . . .
N9 C29 N10 122.1(5) yes . . .
N9 C29 C30 118.1(4) yes . . .
N10 C29 C30 119.8(4) yes . . .
C29 C30 C31 120.2(4) yes . . .
C29 C30 C33 121.2(4) yes . . .
C31 C30 C33 118.6(4) yes . . .
C30 C31 C32 120.4(4) yes . . .
C31 C32 C35 121.5(4) yes . . .
C30 C33 C34 120.8(4) yes . . .
C33 C34 C35 120.8(4) yes . . .
C32 C35 C34 117.9(4) yes . . .
C32 C35 C36 121.5(3) yes . . .
C34 C35 C36 120.5(4) yes . . .
C35 C36 C37 119.6(4) yes . . .
C35 C36 C39 121.9(3) yes . . .
C37 C36 C39 118.4(4) yes . . .
C36 C37 C38 120.6(4) yes . . .
C37 C38 C41 120.4(4) yes . . .
C36 C39 C40 120.8(4) yes . . .
C39 C40 C41 120.7(4) yes . . .
C38 C41 C40 119.1(4) yes . . .
C38 C41 C42 120.4(4) yes . . .
C40 C41 C42 120.4(4) yes . . .
N11 C42 N12 121.9(5) yes . . .
N11 C42 C41 119.5(4) yes . . .
N12 C42 C41 118.7(4) yes . . .
N13 C43 N14 120.9(4) yes . . .
N13 C43 C44 119.5(4) yes . . .
N14 C43 C44 119.5(4) yes . . .
C43 C44 C45 119.9(4) yes . . .
C43 C44 C47 120.3(4) yes . . .
C45 C44 C47 119.6(4) yes . . .
C44 C45 C46 120.3(5) yes . . .
C45 C46 C49 120.9(4) yes . . .
C44 C47 C48 119.8(4) yes . . .
C47 C48 C49 121.4(4) yes . . .
C46 C49 C48 118.0(3) yes . . .
C46 C49 C50 121.7(4) yes . . .
C48 C49 C50 120.3(4) yes . . .
C49 C50 C51 120.4(4) yes . . .
C49 C50 C53 121.0(4) yes . . .
C51 C50 C53 118.4(4) yes . . .
C50 C51 C52 121.3(4) yes . . .
C51 C52 C55 119.5(4) yes . . .
C50 C53 C54 120.7(4) yes . . .
C53 C54 C55 120.4(5) yes . . .
C52 C55 C54 119.6(4) yes . . .
C52 C55 C56 120.2(4) yes . . .
C54 C55 C56 120.1(4) yes . . .
N15 C56 N16 121.5(4) yes . . .
N15 C56 C55 119.6(4) yes . . .
N16 C56 C55 118.8(4) yes . . .
C2 C3 H3 119.564 no . . .
C4 C3 H3 119.548 no . . .
C3 C4 H4 119.726 no . . .
C7 C4 H4 119.730 no . . .
C2 C5 H5 119.900 no . . .
C6 C5 H5 119.881 no . . .
C5 C6 H6 119.586 no . . .
C7 C6 H6 119.606 no . . .
C8 C9 H9 119.620 no . . .
C10 C9 H9 119.618 no . . .
C9 C10 H10 119.365 no . . .
C13 C10 H10 119.353 no . . .
C8 C11 H11 119.579 no . . .
C12 C11 H11 119.590 no . . .
C11 C12 H12 119.537 no . . .
C13 C12 H12 119.554 no . . .
C16 C17 H17 119.398 no . . .
C18 C17 H17 119.381 no . . .
C17 C18 H18 119.748 no . . .
C21 C18 H18 119.757 no . . .
C16 C19 H19 119.880 no . . .
C20 C19 H19 119.889 no . . .
C19 C20 H20 119.429 no . . .
C21 C20 H20 119.428 no . . .
C22 C23 H23 119.867 no . . .
C24 C23 H23 119.877 no . . .
C23 C24 H24 119.667 no . . .
C27 C24 H24 119.673 no . . .
C22 C25 H25 119.435 no . . .
C26 C25 H25 119.435 no . . .
C25 C26 H26 119.664 no . . .
C27 C26 H26 119.650 no . . .
C30 C31 H31 119.805 no . . .
C32 C31 H31 119.801 no . . .
C31 C32 H32 119.267 no . . .
C35 C32 H32 119.270 no . . .
C30 C33 H33 119.605 no . . .
C34 C33 H33 119.621 no . . .
C33 C34 H34 119.582 no . . .
C35 C34 H34 119.590 no . . .
C36 C37 H37 119.705 no . . .
C38 C37 H37 119.718 no . . .
C37 C38 H38 119.807 no . . .
C41 C38 H38 119.784 no . . .
C36 C39 H39 119.600 no . . .
C40 C39 H39 119.596 no . . .
C39 C40 H40 119.675 no . . .
C41 C40 H40 119.660 no . . .
C44 C45 H45 119.836 no . . .
C46 C45 H45 119.854 no . . .
C45 C46 H46 119.573 no . . .
C49 C46 H46 119.577 no . . .
C44 C47 H47 120.101 no . . .
C48 C47 H47 120.102 no . . .
C47 C48 H48 119.289 no . . .
C49 C48 H48 119.293 no . . .
C50 C51 H51 119.328 no . . .
C52 C51 H51 119.349 no . . .
C51 C52 H52 120.266 no . . .
C55 C52 H52 120.277 no . . .
C50 C53 H53 119.660 no . . .
C54 C53 H53 119.645 no . . .
C53 C54 H54 119.803 no . . .
C55 C54 H54 119.781 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 0.5(3) no . . . .
N1 S1 S2 N2 0.47(18) no . . . .
S1 S2 N2 C1 -1.4(3) no . . . .
S4 S3 N3 C14 -1.0(3) no . . . .
N3 S3 S4 N4 0.47(18) no . . . .
S3 S4 N4 C14 0.1(3) no . . . .
S6 S5 N5 C15 0.7(3) no . . . .
N5 S5 S6 N6 -0.93(17) no . . . .
S5 S6 N6 C15 1.0(3) no . . . .
S8 S7 N7 C28 0.7(3) no . . . .
N7 S7 S8 N8 -0.82(15) no . . . .
S7 S8 N8 C28 0.8(3) no . . . .
S10 S9 N9 C29 0.6(3) no . . . .
N9 S9 S10 N10 0.39(19) no . . . .
S9 S10 N10 C29 -1.3(4) no . . . .
S12 S11 N11 C42 -1.1(3) no . . . .
N11 S11 S12 N12 0.59(18) no . . . .
S11 S12 N12 C42 0.0(3) no . . . .
S14 S13 N13 C43 0.7(4) no . . . .
N13 S13 S14 N14 -0.7(3) no . . . .
S13 S14 N14 C43 0.6(4) no . . . .
S16 S15 N15 C56 1.3(4) no . . . .
N15 S15 S16 N16 -1.0(3) no . . . .
S15 S16 N16 C56 0.6(4) no . . . .
S1 N1 C1 N2 -1.8(6) no . . . .
S1 N1 C1 C2 179.3(3) no . . . .
S2 N2 C1 N1 2.2(6) no . . . .
S2 N2 C1 C2 -178.9(3) no . . . .
S3 N3 C14 N4 1.4(6) no . . . .
S3 N3 C14 C13 -178.9(3) no . . . .
S4 N4 C14 N3 -0.9(6) no . . . .
S4 N4 C14 C13 179.3(3) no . . . .
S5 N5 C15 N6 -0.2(6) no . . . .
S5 N5 C15 C16 179.8(3) no . . . .
S6 N6 C15 N5 -0.7(6) no . . . .
S6 N6 C15 C16 179.3(3) no . . . .
S7 N7 C28 N8 -0.3(5) no . . . .
S7 N7 C28 C27 179.5(3) no . . . .
S8 N8 C28 N7 -0.5(5) no . . . .
S8 N8 C28 C27 179.7(3) no . . . .
S9 N9 C29 N10 -1.8(6) no . . . .
S9 N9 C29 C30 179.6(3) no . . . .
S10 N10 C29 N9 2.2(6) no . . . .
S10 N10 C29 C30 -179.2(3) no . . . .
S11 N11 C42 N12 1.5(6) no . . . .
S11 N11 C42 C41 -178.4(3) no . . . .
S12 N12 C42 N11 -0.9(6) no . . . .
S12 N12 C42 C41 179.0(3) no . . . .
S13 N13 C43 N14 -0.4(7) no . . . .
S13 N13 C43 C44 178.7(4) no . . . .
S14 N14 C43 N13 -0.3(7) no . . . .
S14 N14 C43 C44 -179.4(4) no . . . .
S15 N15 C56 N16 -1.2(6) no . . . .
S15 N15 C56 C55 179.1(3) no . . . .
S16 N16 C56 N15 0.2(6) no . . . .
S16 N16 C56 C55 179.9(3) no . . . .
N1 C1 C2 C3 16.7(6) no . . . .
N1 C1 C2 C5 -161.7(4) no . . . .
N2 C1 C2 C3 -162.2(4) no . . . .
N2 C1 C2 C5 19.4(6) no . . . .
C1 C2 C3 C4 -178.8(4) no . . . .
C1 C2 C5 C6 179.3(4) no . . . .
C3 C2 C5 C6 0.9(6) no . . . .
C5 C2 C3 C4 -0.4(6) no . . . .
C2 C3 C4 C7 -0.2(6) no . . . .
C3 C4 C7 C6 0.2(6) no . . . .
C3 C4 C7 C8 177.7(4) no . . . .
C2 C5 C6 C7 -0.9(6) no . . . .
C5 C6 C7 C4 0.3(6) no . . . .
C5 C6 C7 C8 -177.2(4) no . . . .
C4 C7 C8 C9 -38.0(6) no . . . .
C4 C7 C8 C11 144.8(4) no . . . .
C6 C7 C8 C9 139.4(4) no . . . .
C6 C7 C8 C11 -37.8(6) no . . . .
C7 C8 C9 C10 -176.9(3) no . . . .
C7 C8 C11 C12 177.0(3) no . . . .
C9 C8 C11 C12 -0.3(6) no . . . .
C11 C8 C9 C10 0.4(6) no . . . .
C8 C9 C10 C13 0.7(6) no . . . .
C9 C10 C13 C12 -1.9(6) no . . . .
C9 C10 C13 C14 176.0(4) no . . . .
C8 C11 C12 C13 -0.9(6) no . . . .
C11 C12 C13 C10 2.0(6) no . . . .
C11 C12 C13 C14 -175.9(4) no . . . .
C10 C13 C14 N3 19.8(6) no . . . .
C10 C13 C14 N4 -160.4(4) no . . . .
C12 C13 C14 N3 -162.4(4) no . . . .
C12 C13 C14 N4 17.4(6) no . . . .
N5 C15 C16 C17 -17.1(6) no . . . .
N5 C15 C16 C19 161.7(4) no . . . .
N6 C15 C16 C17 162.9(4) no . . . .
N6 C15 C16 C19 -18.4(6) no . . . .
C15 C16 C17 C18 179.1(4) no . . . .
C15 C16 C19 C20 -178.9(4) no . . . .
C17 C16 C19 C20 -0.1(6) no . . . .
C19 C16 C17 C18 0.3(6) no . . . .
C16 C17 C18 C21 0.2(6) no . . . .
C17 C18 C21 C20 -0.8(6) no . . . .
C17 C18 C21 C22 -178.1(4) no . . . .
C16 C19 C20 C21 -0.5(6) no . . . .
C19 C20 C21 C18 0.9(6) no . . . .
C19 C20 C21 C22 178.2(4) no . . . .
C18 C21 C22 C23 37.8(6) no . . . .
C18 C21 C22 C25 -144.5(4) no . . . .
C20 C21 C22 C23 -139.4(4) no . . . .
C20 C21 C22 C25 38.3(6) no . . . .
C21 C22 C23 C24 176.8(4) no . . . .
C21 C22 C25 C26 -177.4(4) no . . . .
C23 C22 C25 C26 0.4(6) no . . . .
C25 C22 C23 C24 -1.0(6) no . . . .
C22 C23 C24 C27 0.3(6) no . . . .
C23 C24 C27 C26 1.1(6) no . . . .
C23 C24 C27 C28 -176.6(4) no . . . .
C22 C25 C26 C27 1.1(6) no . . . .
C25 C26 C27 C24 -1.8(6) no . . . .
C25 C26 C27 C28 175.9(4) no . . . .
C24 C27 C28 N7 -19.5(6) no . . . .
C24 C27 C28 N8 160.3(4) no . . . .
C26 C27 C28 N7 162.8(4) no . . . .
C26 C27 C28 N8 -17.4(6) no . . . .
N9 C29 C30 C31 15.9(6) no . . . .
N9 C29 C30 C33 -164.3(4) no . . . .
N10 C29 C30 C31 -162.8(4) no . . . .
N10 C29 C30 C33 17.0(6) no . . . .
C29 C30 C31 C32 -178.6(4) no . . . .
C29 C30 C33 C34 179.6(4) no . . . .
C31 C30 C33 C34 -0.6(6) no . . . .
C33 C30 C31 C32 1.6(6) no . . . .
C30 C31 C32 C35 -1.6(6) no . . . .
C31 C32 C35 C34 0.5(6) no . . . .
C31 C32 C35 C36 179.1(4) no . . . .
C30 C33 C34 C35 -0.4(6) no . . . .
C33 C34 C35 C32 0.5(6) no . . . .
C33 C34 C35 C36 -178.1(4) no . . . .
C32 C35 C36 C37 -38.5(6) no . . . .
C32 C35 C36 C39 144.6(4) no . . . .
C34 C35 C36 C37 140.1(4) no . . . .
C34 C35 C36 C39 -36.9(6) no . . . .
C35 C36 C37 C38 -176.8(3) no . . . .
C35 C36 C39 C40 177.5(4) no . . . .
C37 C36 C39 C40 0.6(6) no . . . .
C39 C36 C37 C38 0.3(6) no . . . .
C36 C37 C38 C41 -0.1(6) no . . . .
C37 C38 C41 C40 -0.8(6) no . . . .
C37 C38 C41 C42 177.0(3) no . . . .
C36 C39 C40 C41 -1.5(6) no . . . .
C39 C40 C41 C38 1.6(6) no . . . .
C39 C40 C41 C42 -176.2(4) no . . . .
C38 C41 C42 N11 17.6(6) no . . . .
C38 C41 C42 N12 -162.2(4) no . . . .
C40 C41 C42 N11 -164.6(4) no . . . .
C40 C41 C42 N12 15.5(6) no . . . .
N13 C43 C44 C45 -15.7(7) no . . . .
N13 C43 C44 C47 160.4(5) no . . . .
N14 C43 C44 C45 163.5(4) no . . . .
N14 C43 C44 C47 -20.5(7) no . . . .
C43 C44 C45 C46 176.6(4) no . . . .
C43 C44 C47 C48 -176.0(4) no . . . .
C45 C44 C47 C48 -0.0(6) no . . . .
C47 C44 C45 C46 0.5(6) no . . . .
C44 C45 C46 C49 -1.2(6) no . . . .
C45 C46 C49 C48 1.3(6) no . . . .
C45 C46 C49 C50 -176.8(4) no . . . .
C44 C47 C48 C49 0.2(6) no . . . .
C47 C48 C49 C46 -0.8(6) no . . . .
C47 C48 C49 C50 177.4(4) no . . . .
C46 C49 C50 C51 38.5(6) no . . . .
C46 C49 C50 C53 -145.0(4) no . . . .
C48 C49 C50 C51 -139.7(4) no . . . .
C48 C49 C50 C53 36.9(6) no . . . .
C49 C50 C51 C52 176.9(4) no . . . .
C49 C50 C53 C54 -177.9(4) no . . . .
C51 C50 C53 C54 -1.3(6) no . . . .
C53 C50 C51 C52 0.3(6) no . . . .
C50 C51 C52 C55 0.4(7) no . . . .
C51 C52 C55 C54 -0.1(6) no . . . .
C51 C52 C55 C56 -178.6(4) no . . . .
C50 C53 C54 C55 1.6(6) no . . . .
C53 C54 C55 C52 -0.9(6) no . . . .
C53 C54 C55 C56 177.6(4) no . . . .
C52 C55 C56 N15 -18.6(6) no . . . .
C52 C55 C56 N16 161.8(4) no . . . .
C54 C55 C56 N15 163.0(4) no . . . .
C54 C55 C56 N16 -16.7(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.828(6) no . .
N2 C5 2.873(7) no . .
N3 C10 2.883(7) no . .
N4 C12 2.850(6) no . .
N5 C17 2.836(5) no . .
N6 C19 2.875(5) no . .
N7 C24 2.868(5) no . .
N8 C26 2.842(5) no . .
N9 C31 2.819(6) no . .
N10 C33 2.875(7) no . .
N11 C38 2.858(7) no . .
N12 C40 2.839(6) no . .
N13 C45 2.847(5) no . .
N14 C47 2.874(5) no . .
N15 C52 2.868(5) no . .
N16 C54 2.831(5) no . .
C2 C7 2.802(6) no . .
C3 C6 2.765(6) no . .
C4 C5 2.775(5) no . .
C4 C9 3.001(7) no . .
C6 C11 3.031(7) no . .
C8 C13 2.816(7) no . .
C9 C12 2.769(6) no . .
C10 C11 2.767(5) no . .
C16 C21 2.811(5) no . .
C17 C20 2.764(7) no . .
C18 C19 2.781(6) no . .
C18 C23 3.005(5) no . .
C20 C25 3.044(5) no . .
C22 C27 2.801(5) no . .
C23 C26 2.772(7) no . .
C24 C25 2.764(6) no . .
C30 C35 2.812(7) no . .
C31 C34 2.774(6) no . .
C32 C33 2.766(5) no . .
C32 C37 3.012(7) no . .
C34 C39 3.023(7) no . .
C36 C41 2.807(6) no . .
C37 C40 2.773(6) no . .
C38 C39 2.778(5) no . .
C44 C49 2.807(5) no . .
C45 C48 2.766(7) no . .
C46 C47 2.779(6) no . .
C46 C51 3.026(5) no . .
C48 C53 2.995(5) no . .
C50 C55 2.794(5) no . .
C51 C54 2.762(7) no . .
C52 C53 2.778(6) no . .
S1 S4 3.253(3) no . 2_656
S1 S15 3.354(3) no . 2_645
S1 N15 3.387(5) no . 2_645
S2 S3 3.219(3) no . 2_656
S2 S5 3.3355(16) no . .
S2 N15 3.184(5) no . 2_645
S3 S2 3.219(3) no . 2_646
S3 S8 3.2526(16) no . 1_656
S3 N2 3.584(5) no . 2_646
S3 N14 3.063(5) no . 2_646
S4 S1 3.253(3) no . 2_646
S4 S14 3.236(3) no . 2_646
S4 N14 3.274(4) no . 2_646
S5 S2 3.3355(16) no . .
S5 S8 3.190(2) no . 2_555
S5 N2 3.397(4) no . .
S6 S7 3.165(2) no . 2_555
S6 S9 3.3396(19) no . .
S6 N2 3.156(4) no . .
S7 S6 3.165(2) no . 2_545
S7 S12 3.283(2) no . 1_554
S7 N3 3.073(4) no . 1_454
S7 N6 3.571(4) no . 2_545
S7 C10 3.575(4) no . 1_454
S8 S3 3.2526(16) no . 1_454
S8 S5 3.190(2) no . 2_545
S8 N3 3.241(4) no . 1_454
S9 S6 3.3396(19) no . .
S9 S12 3.271(3) no . 2_556
S9 N6 3.442(4) no . .
S10 S11 3.270(3) no . 2_556
S10 S13 3.2329(19) no . 1_455
S10 N6 3.140(4) no . .
S11 S10 3.270(3) no . 2_546
S11 S16 3.360(2) no . 1_556
S11 N7 3.097(4) no . 1_556
S11 C24 3.558(4) no . 1_556
S12 S7 3.283(2) no . 1_556
S12 S9 3.271(3) no . 2_546
S12 N7 3.240(4) no . 1_556
S13 S10 3.2329(19) no . 1_655
S13 S16 3.436(4) no . 2_645
S13 N10 3.325(4) no . 1_655
S14 S4 3.236(3) no . 2_656
S14 S15 3.422(4) no . 2_645
S14 N10 3.055(4) no . 1_655
S15 S1 3.354(3) no . 2_655
S15 S14 3.422(4) no . 2_655
S15 N11 3.176(4) no . 1_554
S16 S11 3.360(2) no . 1_554
S16 S13 3.436(4) no . 2_655
S16 N11 3.331(4) no . 1_554
N1 N4 3.366(6) no . 2_656
N2 S3 3.584(5) no . 2_656
N2 S5 3.397(4) no . .
N2 S6 3.156(4) no . .
N2 N3 3.330(6) no . 2_656
N3 S7 3.073(4) no . 1_656
N3 S8 3.241(4) no . 1_656
N3 N2 3.330(6) no . 2_646
N3 C1 3.575(6) no . 2_646
N4 N1 3.366(6) no . 2_646
N5 N8 3.322(6) no . 2_555
N5 C28 3.597(6) no . 2_555
N6 S7 3.571(4) no . 2_555
N6 S9 3.442(4) no . .
N6 S10 3.140(4) no . .
N6 N7 3.291(6) no . 2_555
N7 S11 3.097(4) no . 1_554
N7 S12 3.240(4) no . 1_554
N7 N6 3.291(6) no . 2_545
N7 C15 3.551(6) no . 2_545
N8 N5 3.322(6) no . 2_545
N9 N12 3.383(6) no . 2_556
N10 S13 3.325(4) no . 1_455
N10 S14 3.055(4) no . 1_455
N10 N11 3.388(7) no . 2_556
N11 S15 3.176(4) no . 1_556
N11 S16 3.331(4) no . 1_556
N11 N10 3.388(7) no . 2_546
N12 N9 3.383(6) no . 2_546
N13 N16 3.479(8) no . 2_645
N14 S3 3.063(5) no . 2_656
N14 S4 3.274(4) no . 2_656
N14 N15 3.454(7) no . 2_645
N15 S1 3.387(5) no . 2_655
N15 S2 3.184(5) no . 2_655
N15 N14 3.454(7) no . 2_655
N16 N13 3.479(8) no . 2_655
C1 N3 3.575(6) no . 2_656
C1 C14 3.402(6) no . 2_656
C2 C10 3.380(6) no . 2_656
C2 C12 3.471(6) no . 2_646
C2 C13 3.504(6) no . 2_656
C3 C10 3.529(6) no . 2_656
C3 C12 3.576(6) no . 2_656
C3 C13 3.396(6) no . 2_656
C4 C8 3.449(6) no . 2_656
C4 C9 3.553(6) no . 2_656
C4 C11 3.583(6) no . 2_646
C5 C10 3.520(6) no . 2_656
C6 C8 3.474(6) no . 2_646
C6 C9 3.544(6) no . 2_656
C7 C8 3.588(6) no . 2_656
C7 C9 3.419(6) no . 2_656
C7 C11 3.558(6) no . 2_646
C8 C4 3.449(6) no . 2_646
C8 C6 3.474(6) no . 2_656
C8 C7 3.588(6) no . 2_646
C9 C4 3.553(6) no . 2_646
C9 C6 3.544(6) no . 2_646
C9 C7 3.419(6) no . 2_646
C10 S7 3.575(4) no . 1_656
C10 C2 3.380(6) no . 2_646
C10 C3 3.529(6) no . 2_646
C10 C5 3.520(6) no . 2_646
C11 C4 3.583(6) no . 2_656
C11 C7 3.558(6) no . 2_656
C12 C2 3.471(6) no . 2_656
C12 C3 3.576(6) no . 2_646
C13 C2 3.504(6) no . 2_646
C13 C3 3.396(6) no . 2_646
C14 C1 3.402(6) no . 2_646
C15 N7 3.551(6) no . 2_555
C15 C28 3.362(6) no . 2_555
C16 C24 3.367(6) no . 2_555
C16 C26 3.471(6) no . 2_545
C16 C27 3.482(6) no . 2_555
C17 C24 3.553(6) no . 2_555
C17 C26 3.552(6) no . 2_555
C17 C27 3.405(6) no . 2_555
C18 C22 3.453(6) no . 2_555
C18 C23 3.599(6) no . 2_555
C18 C25 3.590(6) no . 2_555
C19 C24 3.497(6) no . 2_555
C20 C22 3.439(6) no . 2_545
C20 C23 3.552(6) no . 2_555
C21 C22 3.583(6) no . 2_555
C21 C23 3.453(6) no . 2_555
C21 C25 3.553(6) no . 2_545
C22 C18 3.453(6) no . 2_545
C22 C20 3.439(6) no . 2_555
C22 C21 3.583(6) no . 2_545
C23 C18 3.599(6) no . 2_545
C23 C20 3.552(6) no . 2_545
C23 C21 3.453(6) no . 2_545
C24 S11 3.558(4) no . 1_554
C24 C16 3.367(6) no . 2_545
C24 C17 3.553(6) no . 2_545
C24 C19 3.497(6) no . 2_545
C25 C18 3.590(6) no . 2_545
C25 C21 3.553(6) no . 2_555
C26 C16 3.471(6) no . 2_555
C26 C17 3.552(6) no . 2_545
C27 C16 3.482(6) no . 2_545
C27 C17 3.405(6) no . 2_545
C28 N5 3.597(6) no . 2_545
C28 C15 3.362(6) no . 2_545
C29 C42 3.439(7) no . 2_556
C30 C38 3.446(6) no . 2_556
C30 C40 3.433(6) no . 2_546
C30 C41 3.527(6) no . 2_556
C31 C40 3.542(6) no . 2_556
C31 C41 3.425(6) no . 2_556
C32 C36 3.486(6) no . 2_556
C32 C39 3.577(6) no . 2_556
C33 C38 3.544(6) no . 2_556
C33 C41 3.558(6) no . 2_546
C34 C36 3.414(6) no . 2_546
C34 C37 3.573(6) no . 2_556
C34 C39 3.598(6) no . 2_546
C35 C36 3.592(6) no . 2_546
C35 C36 3.594(6) no . 2_556
C35 C37 3.486(6) no . 2_556
C35 C39 3.519(6) no . 2_546
C36 C32 3.486(6) no . 2_546
C36 C34 3.414(6) no . 2_556
C36 C35 3.594(6) no . 2_546
C36 C35 3.592(6) no . 2_556
C37 C34 3.573(6) no . 2_546
C37 C35 3.486(6) no . 2_546
C38 C30 3.446(6) no . 2_546
C38 C33 3.544(6) no . 2_546
C39 C32 3.577(6) no . 2_546
C39 C34 3.598(6) no . 2_556
C39 C35 3.519(6) no . 2_556
C40 C30 3.433(6) no . 2_556
C40 C31 3.542(6) no . 2_546
C41 C30 3.527(6) no . 2_546
C41 C31 3.425(6) no . 2_546
C41 C33 3.558(6) no . 2_556
C42 C29 3.439(7) no . 2_546
C43 C56 3.491(7) no . 2_645
C44 C52 3.569(6) no . 2_655
C44 C54 3.409(6) no . 2_645
C44 C55 3.555(6) no . 2_645
C45 C54 3.584(6) no . 2_645
C45 C54 3.599(6) no . 2_655
C45 C55 3.465(6) no . 2_655
C46 C50 3.527(6) no . 2_655
C46 C53 3.558(6) no . 2_655
C47 C52 3.545(6) no . 2_645
C47 C54 3.549(7) no . 2_645
C47 C55 3.428(6) no . 2_645
C48 C50 3.404(6) no . 2_645
C48 C51 3.555(6) no . 2_645
C48 C53 3.566(6) no . 2_645
C49 C50 3.583(6) no . 2_645
C49 C51 3.487(6) no . 2_655
C49 C53 3.478(6) no . 2_645
C50 C46 3.527(6) no . 2_645
C50 C48 3.404(6) no . 2_655
C50 C49 3.583(6) no . 2_655
C51 C48 3.555(6) no . 2_655
C51 C49 3.487(6) no . 2_645
C52 C44 3.569(6) no . 2_645
C52 C47 3.545(6) no . 2_655
C53 C46 3.558(6) no . 2_645
C53 C48 3.566(6) no . 2_655
C53 C49 3.478(6) no . 2_655
C54 C44 3.409(6) no . 2_655
C54 C45 3.599(6) no . 2_645
C54 C45 3.584(6) no . 2_655
C54 C47 3.549(7) no . 2_655
C55 C44 3.555(6) no . 2_655
C55 C45 3.465(6) no . 2_645
C55 C47 3.428(6) no . 2_655
C56 C43 3.491(7) no . 2_655
N1 H3 2.5180 no . .
N2 H5 2.5826 no . .
N3 H10 2.5864 no . .
N4 H12 2.5639 no . .
N5 H17 2.5313 no . .
N6 H19 2.5834 no . .
N7 H24 2.5632 no . .
N8 H26 2.5571 no . .
N9 H31 2.5199 no . .
N10 H33 2.5850 no . .
N11 H38 2.5592 no . .
N12 H40 2.5439 no . .
N13 H45 2.5505 no . .
N14 H47 2.5784 no . .
N15 H52 2.5784 no . .
N16 H54 2.5311 no . .
C1 H3 2.6230 no . .
C1 H5 2.6520 no . .
C2 H4 3.2425 no . .
C2 H6 3.2411 no . .
C3 H5 3.2385 no . .
C4 H6 3.2464 no . .
C4 H9 2.7429 no . .
C5 H3 3.2372 no . .
C6 H4 3.2484 no . .
C6 H11 2.8071 no . .
C7 H3 3.2462 no . .
C7 H5 3.2596 no . .
C7 H9 2.6467 no . .
C7 H11 2.6691 no . .
C8 H4 2.6550 no . .
C8 H6 2.6621 no . .
C8 H10 3.2485 no . .
C8 H12 3.2492 no . .
C9 H4 2.7677 no . .
C9 H11 3.2460 no . .
C10 H12 3.2420 no . .
C11 H6 2.7824 no . .
C11 H9 3.2448 no . .
C12 H10 3.2413 no . .
C13 H9 3.2491 no . .
C13 H11 3.2559 no . .
C14 H10 2.6468 no . .
C14 H12 2.6511 no . .
C15 H17 2.6385 no . .
C15 H19 2.6517 no . .
C16 H18 3.2484 no . .
C16 H20 3.2432 no . .
C17 H19 3.2433 no . .
C18 H20 3.2505 no . .
C18 H23 2.7448 no . .
C19 H17 3.2406 no . .
C20 H18 3.2528 no . .
C20 H25 2.8193 no . .
C21 H17 3.2489 no . .
C21 H19 3.2640 no . .
C21 H23 2.6463 no . .
C21 H25 2.6731 no . .
C22 H18 2.6678 no . .
C22 H20 2.6651 no . .
C22 H24 3.2535 no . .
C22 H26 3.2446 no . .
C23 H18 2.7729 no . .
C23 H25 3.2453 no . .
C24 H26 3.2385 no . .
C25 H20 2.7987 no . .
C25 H23 3.2472 no . .
C26 H24 3.2384 no . .
C27 H23 3.2507 no . .
C27 H25 3.2334 no . .
C28 H24 2.6256 no . .
C28 H26 2.6598 no . .
C29 H31 2.6421 no . .
C29 H33 2.6550 no . .
C30 H32 3.2428 no . .
C30 H34 3.2475 no . .
C31 H33 3.2487 no . .
C32 H34 3.2451 no . .
C32 H37 2.7544 no . .
C33 H31 3.2490 no . .
C34 H32 3.2441 no . .
C34 H39 2.7946 no . .
C35 H31 3.2523 no . .
C35 H33 3.2557 no . .
C35 H37 2.6438 no . .
C35 H39 2.6703 no . .
C36 H32 2.6633 no . .
C36 H34 2.6558 no . .
C36 H38 3.2644 no . .
C36 H40 3.2492 no . .
C37 H32 2.7750 no . .
C37 H39 3.2508 no . .
C38 H40 3.2435 no . .
C39 H34 2.7714 no . .
C39 H37 3.2492 no . .
C40 H38 3.2443 no . .
C41 H37 3.2483 no . .
C41 H39 3.2476 no . .
C42 H38 2.6447 no . .
C42 H40 2.6432 no . .
C43 H45 2.6352 no . .
C43 H47 2.6469 no . .
C44 H46 3.2468 no . .
C44 H48 3.2366 no . .
C45 H47 3.2452 no . .
C46 H48 3.2383 no . .
C46 H51 2.7702 no . .
C47 H45 3.2434 no . .
C48 H46 3.2412 no . .
C48 H53 2.7567 no . .
C49 H45 3.2570 no . .
C49 H47 3.2670 no . .
C49 H51 2.6475 no . .
C49 H53 2.6469 no . .
C50 H46 2.6689 no . .
C50 H48 2.6433 no . .
C50 H52 3.2604 no . .
C50 H54 3.2442 no . .
C51 H46 2.8060 no . .
C51 H53 3.2384 no . .
C52 H54 3.2468 no . .
C53 H48 2.7346 no . .
C53 H51 3.2339 no . .
C54 H52 3.2472 no . .
C55 H51 3.2365 no . .
C55 H53 3.2386 no . .
C56 H52 2.6544 no . .
C56 H54 2.6265 no . .
H3 H4 2.2988 no . .
H4 H9 2.3605 no . .
H5 H6 2.3039 no . .
H6 H11 2.4087 no . .
H9 H10 2.2873 no . .
H11 H12 2.2985 no . .
H17 H18 2.2937 no . .
H18 H23 2.3608 no . .
H19 H20 2.3014 no . .
H20 H25 2.4300 no . .
H23 H24 2.3073 no . .
H25 H26 2.2864 no . .
H31 H32 2.2894 no . .
H32 H37 2.3656 no . .
H33 H34 2.2954 no . .
H34 H39 2.3906 no . .
H37 H38 2.3077 no . .
H39 H40 2.3024 no . .
H45 H46 2.3113 no . .
H46 H51 2.4047 no . .
H47 H48 2.3055 no . .
H48 H53 2.3418 no . .
H51 H52 2.3001 no . .
H53 H54 2.3086 no . .
S1 H33 3.2387 no . 1_655
S1 H34 2.9808 no . 1_655
S1 H37 3.4131 no . 2_646
S2 H47 3.4538 no . .
S2 H52 3.0337 no . 2_645
S3 H47 2.8757 no . 2_646
S4 H33 3.4789 no . 2_546
S4 H34 3.2561 no . 2_546
S4 H37 3.0638 no . .
S4 H38 3.2669 no . .
S5 H47 3.2091 no . .
S5 H48 2.9222 no . .
S5 H51 3.4119 no . 2_645
S6 H5 3.0625 no . .
S6 H10 3.4750 no . 2_656
S7 H10 2.8104 no . 1_454
S8 H47 3.5557 no . 2_545
S8 H48 3.2871 no . 2_545
S8 H51 3.1086 no . 1_455
S8 H52 3.2622 no . 1_455
S9 H6 3.3883 no . .
S9 H9 2.8855 no . 2_656
S9 H10 3.1938 no . 2_656
S10 H19 3.0899 no . .
S10 H24 3.4270 no . 2_555
S11 H24 2.8198 no . 1_556
S12 H5 3.2681 no . 2_556
S12 H6 3.1107 no . 2_556
S12 H9 3.3572 no . 1_455
S13 H19 3.5056 no . 1_655
S13 H20 3.2926 no . 1_655
S13 H23 3.0093 no . 2_655
S13 H24 3.2638 no . 2_655
S14 H33 2.9342 no . 1_655
S14 H38 3.5834 no . 2_656
S15 H38 2.9236 no . 1_554
S16 H19 3.2411 no . 2_555
S16 H20 3.0079 no . 2_555
S16 H23 3.4073 no . .
N1 H32 2.8041 no . 2_646
N1 H34 2.8887 no . 1_655
N1 H37 3.4756 no . 2_646
N4 H34 3.2625 no . 2_546
N4 H37 2.8896 no . .
N4 H39 2.8573 no . 2_546
N5 H46 2.8163 no . 2_645
N5 H48 2.8949 no . .
N5 H51 3.4241 no . 2_645
N8 H48 3.3163 no . 2_545
N8 H51 2.9156 no . 1_455
N8 H53 2.8382 no . 2_545
N9 H6 3.3984 no . .
N9 H9 2.8707 no . 2_656
N9 H11 2.8355 no . .
N12 H4 2.8752 no . 1_455
N12 H6 2.8989 no . 2_556
N12 H9 3.4170 no . 1_455
N13 H20 3.2860 no . 1_655
N13 H23 2.9134 no . 2_655
N13 H25 2.8549 no . 1_655
N16 H18 2.8157 no . .
N16 H20 2.8879 no . 2_555
N16 H23 3.4699 no . .
C2 H10 3.4073 no . 2_656
C2 H12 3.5358 no . 2_646
C3 H12 3.5027 no . 2_646
C3 H31 2.9649 no . 2_646
C3 H32 3.4097 no . 2_646
C3 H40 3.3392 no . 1_655
C4 H6 3.5862 no . 2_656
C4 H11 3.3943 no . 2_646
C4 H31 3.0669 no . 2_646
C4 H40 3.3240 no . 1_655
C5 H10 3.3517 no . 2_656
C6 H4 3.5275 no . 2_646
C6 H9 3.3800 no . 2_656
C7 H9 3.4360 no . 2_656
C7 H11 3.5591 no . 2_646
C8 H4 3.4863 no . 2_646
C8 H6 3.5791 no . 2_656
C9 H6 3.5627 no . 2_656
C10 H5 3.5043 no . 2_656
C11 H4 3.4674 no . 2_646
C11 H31 3.2458 no . .
C11 H40 3.0384 no . 2_546
C12 H3 3.4194 no . 2_646
C12 H31 3.2913 no . .
C12 H39 3.2490 no . 2_546
C12 H40 3.0726 no . 2_546
C13 H3 3.4275 no . 2_646
C16 H24 3.4057 no . 2_555
C16 H26 3.5218 no . 2_545
C17 H26 3.5167 no . 2_545
C17 H45 2.9918 no . 2_645
C17 H46 3.3182 no . 2_645
C17 H54 3.2762 no . .
C18 H20 3.5187 no . 2_555
C18 H25 3.3944 no . 2_545
C18 H45 3.0385 no . 2_645
C18 H54 3.3186 no . .
C19 H24 3.3415 no . 2_555
C20 H18 3.5169 no . 2_545
C20 H23 3.4133 no . 2_555
C21 H23 3.4938 no . 2_555
C21 H25 3.5340 no . 2_545
C22 H18 3.5164 no . 2_545
C22 H20 3.5101 no . 2_555
C23 H20 3.5175 no . 2_555
C24 H19 3.5225 no . 2_555
C25 H18 3.4760 no . 2_545
C25 H45 3.2139 no . 1_455
C25 H54 3.0566 no . 2_545
C26 H17 3.4023 no . 2_545
C26 H45 3.3116 no . 1_455
C26 H53 3.3281 no . 2_545
C26 H54 3.0479 no . 2_545
C27 H17 3.4441 no . 2_545
C30 H38 3.4983 no . 2_556
C30 H40 3.4714 no . 2_546
C31 H3 3.2477 no . 2_656
C31 H11 3.2579 no . .
C31 H12 2.9854 no . .
C31 H40 3.5071 no . 2_546
C32 H3 3.3110 no . 2_656
C32 H12 2.9967 no . .
C32 H34 3.5425 no . 2_556
C32 H39 3.4196 no . 2_546
C33 H38 3.4091 no . 2_556
C34 H32 3.5535 no . 2_546
C34 H37 3.4544 no . 2_556
C35 H37 3.5467 no . 2_556
C35 H39 3.5137 no . 2_546
C36 H32 3.5474 no . 2_546
C36 H34 3.4783 no . 2_556
C37 H34 3.4877 no . 2_556
C38 H33 3.4498 no . 2_556
C39 H3 3.0856 no . 1_455
C39 H12 3.2672 no . 2_556
C39 H32 3.4607 no . 2_546
C40 H3 3.0504 no . 1_455
C40 H4 3.3732 no . 1_455
C40 H12 3.3688 no . 2_556
C40 H31 3.3859 no . 2_546
C41 H31 3.4594 no . 2_546
C41 H33 3.5448 no . 2_556
C44 H54 3.4429 no . 2_645
C45 H17 3.2668 no . 2_655
C45 H25 3.2173 no . 1_655
C45 H26 3.0314 no . 1_655
C45 H54 3.4300 no . 2_645
C46 H17 3.2579 no . 2_655
C46 H26 3.0171 no . 1_655
C46 H53 3.4829 no . 2_645
C47 H52 3.4902 no . 2_655
C48 H51 3.5382 no . 2_655
C49 H51 3.5779 no . 2_655
C49 H53 3.5129 no . 2_645
C50 H46 3.5307 no . 2_645
C50 H48 3.4353 no . 2_655
C51 H48 3.4045 no . 2_655
C52 H47 3.3598 no . 2_655
C53 H17 3.0861 no . .
C53 H26 3.3020 no . 2_555
C53 H46 3.3743 no . 2_645
C54 H17 2.9928 no . .
C54 H18 3.4083 no . .
C54 H26 3.3437 no . 2_555
C54 H45 3.5013 no . 2_645
C55 H45 3.5446 no . 2_645
C55 H47 3.4363 no . 2_655
H3 C12 3.4194 no . 2_656
H3 C13 3.4275 no . 2_656
H3 C31 3.2477 no . 2_646
H3 C32 3.3110 no . 2_646
H3 C39 3.0856 no . 1_655
H3 C40 3.0504 no . 1_655
H3 H12 3.5899 no . 2_646
H3 H31 2.6479 no . 2_646
H3 H32 2.7776 no . 2_646
H3 H39 2.8229 no . 1_655
H3 H40 2.7769 no . 1_655
H4 N12 2.8752 no . 1_655
H4 C6 3.5275 no . 2_656
H4 C8 3.4863 no . 2_656
H4 C11 3.4674 no . 2_656
H4 C40 3.3732 no . 1_655
H4 H6 2.9878 no . 2_656
H4 H11 3.5488 no . 2_646
H4 H31 2.8344 no . 2_646
H4 H40 2.7497 no . 1_655
H5 S6 3.0625 no . .
H5 S12 3.2681 no . 2_546
H5 C10 3.5043 no . 2_646
H5 H10 3.5119 no . 2_656
H6 S9 3.3883 no . .
H6 S12 3.1107 no . 2_546
H6 N9 3.3984 no . .
H6 N12 2.8989 no . 2_546
H6 C4 3.5862 no . 2_646
H6 C8 3.5791 no . 2_646
H6 C9 3.5627 no . 2_646
H6 H4 2.9878 no . 2_646
H6 H9 3.5313 no . 2_656
H6 H40 3.5229 no . 2_546
H9 S9 2.8855 no . 2_646
H9 S12 3.3572 no . 1_655
H9 N9 2.8707 no . 2_646
H9 N12 3.4170 no . 1_655
H9 C6 3.3800 no . 2_646
H9 C7 3.4360 no . 2_646
H9 H6 3.5313 no . 2_646
H9 H11 3.0967 no . 2_646
H10 S6 3.4750 no . 2_646
H10 S7 2.8104 no . 1_656
H10 S9 3.1938 no . 2_646
H10 C2 3.4073 no . 2_646
H10 C5 3.3517 no . 2_646
H10 H5 3.5119 no . 2_646
H11 N9 2.8355 no . .
H11 C4 3.3943 no . 2_656
H11 C7 3.5591 no . 2_656
H11 C31 3.2579 no . .
H11 H4 3.5488 no . 2_656
H11 H9 3.0967 no . 2_656
H11 H31 2.6632 no . .
H11 H40 2.7783 no . 2_546
H12 C2 3.5358 no . 2_656
H12 C3 3.5027 no . 2_656
H12 C31 2.9854 no . .
H12 C32 2.9967 no . .
H12 C39 3.2672 no . 2_546
H12 C40 3.3688 no . 2_546
H12 H3 3.5899 no . 2_656
H12 H31 2.7487 no . .
H12 H32 2.7462 no . .
H12 H37 3.5750 no . .
H12 H39 2.6548 no . 2_546
H12 H40 2.8510 no . 2_546
H17 C26 3.4023 no . 2_555
H17 C27 3.4441 no . 2_555
H17 C45 3.2668 no . 2_645
H17 C46 3.2579 no . 2_645
H17 C53 3.0861 no . .
H17 C54 2.9928 no . .
H17 H26 3.5717 no . 2_555
H17 H45 2.7170 no . 2_645
H17 H46 2.6887 no . 2_645
H17 H53 2.8404 no . .
H17 H54 2.6892 no . .
H18 N16 2.8157 no . .
H18 C20 3.5169 no . 2_555
H18 C22 3.5164 no . 2_555
H18 C25 3.4760 no . 2_555
H18 C54 3.4083 no . .
H18 H20 2.9407 no . 2_555
H18 H25 3.5704 no . 2_545
H18 H45 2.8034 no . 2_645
H18 H54 2.7798 no . .
H19 S10 3.0899 no . .
H19 S13 3.5056 no . 1_455
H19 S16 3.2411 no . 2_545
H19 C24 3.5225 no . 2_545
H19 H24 3.4678 no . 2_555
H20 S13 3.2926 no . 1_455
H20 S16 3.0079 no . 2_545
H20 N13 3.2860 no . 1_455
H20 N16 2.8879 no . 2_545
H20 C18 3.5187 no . 2_545
H20 C22 3.5101 no . 2_545
H20 C23 3.5175 no . 2_545
H20 H18 2.9407 no . 2_545
H20 H23 3.5713 no . 2_555
H23 S13 3.0093 no . 2_645
H23 S16 3.4073 no . .
H23 N13 2.9134 no . 2_645
H23 N16 3.4699 no . .
H23 C20 3.4133 no . 2_545
H23 C21 3.4938 no . 2_545
H23 H20 3.5713 no . 2_545
H23 H25 3.1420 no . 2_545
H24 S10 3.4270 no . 2_545
H24 S11 2.8198 no . 1_554
H24 S13 3.2638 no . 2_645
H24 C16 3.4057 no . 2_545
H24 C19 3.3415 no . 2_545
H24 H19 3.4678 no . 2_545
H25 N13 2.8549 no . 1_455
H25 C18 3.3944 no . 2_555
H25 C21 3.5340 no . 2_555
H25 C45 3.2173 no . 1_455
H25 H18 3.5704 no . 2_555
H25 H23 3.1420 no . 2_555
H25 H45 2.5968 no . 1_455
H25 H54 2.8003 no . 2_545
H26 C16 3.5218 no . 2_555
H26 C17 3.5167 no . 2_555
H26 C45 3.0314 no . 1_455
H26 C46 3.0171 no . 1_455
H26 C53 3.3020 no . 2_545
H26 C54 3.3437 no . 2_545
H26 H17 3.5717 no . 2_545
H26 H45 2.7915 no . 1_455
H26 H46 2.7774 no . 1_455
H26 H51 3.5259 no . 1_455
H26 H53 2.7232 no . 2_545
H26 H54 2.7995 no . 2_545
H31 C3 2.9649 no . 2_656
H31 C4 3.0669 no . 2_656
H31 C11 3.2458 no . .
H31 C12 3.2913 no . .
H31 C40 3.3859 no . 2_556
H31 C41 3.4594 no . 2_556
H31 H3 2.6479 no . 2_656
H31 H4 2.8344 no . 2_656
H31 H11 2.6632 no . .
H31 H12 2.7487 no . .
H31 H40 3.5304 no . 2_556
H32 N1 2.8041 no . 2_656
H32 C3 3.4097 no . 2_656
H32 C34 3.5535 no . 2_556
H32 C36 3.5474 no . 2_556
H32 C39 3.4607 no . 2_556
H32 H3 2.7776 no . 2_656
H32 H12 2.7462 no . .
H32 H34 2.9719 no . 2_556
H32 H39 3.5991 no . 2_546
H32 H39 3.5884 no . 2_556
H33 S1 3.2387 no . 1_455
H33 S4 3.4789 no . 2_556
H33 S14 2.9342 no . 1_455
H33 C38 3.4498 no . 2_546
H33 C41 3.5448 no . 2_546
H33 H38 3.5361 no . 2_556
H34 S1 2.9808 no . 1_455
H34 S4 3.2561 no . 2_556
H34 N1 2.8887 no . 1_455
H34 N4 3.2625 no . 2_556
H34 C32 3.5425 no . 2_546
H34 C36 3.4783 no . 2_546
H34 C37 3.4877 no . 2_546
H34 H32 2.9719 no . 2_546
H34 H37 3.5803 no . 2_556
H37 S1 3.4131 no . 2_656
H37 S4 3.0638 no . .
H37 N1 3.4756 no . 2_656
H37 N4 2.8896 no . .
H37 C34 3.4544 no . 2_546
H37 C35 3.5467 no . 2_546
H37 H12 3.5750 no . .
H37 H34 3.5803 no . 2_546
H37 H39 3.1301 no . 2_546
H38 S4 3.2669 no . .
H38 S14 3.5834 no . 2_646
H38 S15 2.9236 no . 1_556
H38 C30 3.4983 no . 2_546
H38 C33 3.4091 no . 2_546
H38 H33 3.5361 no . 2_546
H39 N4 2.8573 no . 2_556
H39 C12 3.2490 no . 2_556
H39 C32 3.4196 no . 2_556
H39 C35 3.5137 no . 2_556
H39 H3 2.8229 no . 1_455
H39 H12 2.6548 no . 2_556
H39 H32 3.5884 no . 2_546
H39 H32 3.5991 no . 2_556
H39 H37 3.1301 no . 2_556
H40 C3 3.3392 no . 1_455
H40 C4 3.3240 no . 1_455
H40 C11 3.0384 no . 2_556
H40 C12 3.0726 no . 2_556
H40 C30 3.4714 no . 2_556
H40 C31 3.5071 no . 2_556
H40 H3 2.7769 no . 1_455
H40 H4 2.7497 no . 1_455
H40 H6 3.5229 no . 2_556
H40 H11 2.7783 no . 2_556
H40 H12 2.8510 no . 2_556
H40 H31 3.5304 no . 2_546
H45 C17 2.9918 no . 2_655
H45 C18 3.0385 no . 2_655
H45 C25 3.2139 no . 1_655
H45 C26 3.3116 no . 1_655
H45 C54 3.5013 no . 2_655
H45 C55 3.5446 no . 2_655
H45 H17 2.7170 no . 2_655
H45 H18 2.8034 no . 2_655
H45 H25 2.5968 no . 1_655
H45 H26 2.7915 no . 1_655
H45 H54 3.5745 no . 2_645
H46 N5 2.8163 no . 2_655
H46 C17 3.3182 no . 2_655
H46 C50 3.5307 no . 2_655
H46 C53 3.3743 no . 2_655
H46 H17 2.6887 no . 2_655
H46 H26 2.7774 no . 1_655
H46 H48 3.0248 no . 2_655
H46 H53 3.5038 no . 2_655
H47 S2 3.4538 no . .
H47 S3 2.8757 no . 2_656
H47 S5 3.2091 no . .
H47 S8 3.5557 no . 2_555
H47 C52 3.3598 no . 2_645
H47 C55 3.4363 no . 2_645
H47 H52 3.5296 no . 2_645
H48 S5 2.9222 no . .
H48 S8 3.2871 no . 2_555
H48 N5 2.8949 no . .
H48 N8 3.3163 no . 2_555
H48 C50 3.4353 no . 2_645
H48 C51 3.4045 no . 2_645
H48 H46 3.0248 no . 2_645
H48 H51 3.5415 no . 2_645
H51 S5 3.4119 no . 2_655
H51 S8 3.1086 no . 1_655
H51 N5 3.4241 no . 2_655
H51 N8 2.9156 no . 1_655
H51 C48 3.5382 no . 2_645
H51 C49 3.5779 no . 2_645
H51 H26 3.5259 no . 1_655
H51 H48 3.5415 no . 2_655
H51 H53 3.0598 no . 2_645
H52 S2 3.0337 no . 2_655
H52 S8 3.2622 no . 1_655
H52 C47 3.4902 no . 2_645
H52 H47 3.5296 no . 2_655
H53 N8 2.8382 no . 2_555
H53 C26 3.3281 no . 2_555
H53 C46 3.4829 no . 2_655
H53 C49 3.5129 no . 2_655
H53 H17 2.8404 no . .
H53 H26 2.7232 no . 2_555
H53 H46 3.5038 no . 2_645
H53 H51 3.0598 no . 2_655
H54 C17 3.2762 no . .
H54 C18 3.3186 no . .
H54 C25 3.0566 no . 2_555
H54 C26 3.0479 no . 2_555
H54 C44 3.4429 no . 2_655
H54 C45 3.4300 no . 2_655
H54 H17 2.6892 no . .
H54 H18 2.7798 no . .
H54 H25 2.8003 no . 2_555
H54 H26 2.7995 no . 2_555
H54 H45 3.5745 no . 2_655
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_280K
_audit_block_doi                 10.5517/cc134wsx
_database_code_depnum_ccdc_archive 'CCDC 1017599'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.563(3)
_cell_length_b                   7.1651(11)
_cell_length_c                   25.523(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.6720(18)
_cell_angle_gamma                90.0000
_cell_volume                     2711.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7015
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    280
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.932

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

_diffrn_ambient_temperature      280
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21938
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11893
_reflns_number_gt                8876
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1716
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11893
_refine_ls_number_parameters     793
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0599P)²+5.8310P] 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          0.000
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5246 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.11(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78728(9) -0.0052(3) 0.32297(6) 0.0343(4) Uani 1.0 2 d . . .
S2 S 0.66411(9) -0.0080(3) 0.26085(5) 0.0362(5) Uani 1.0 2 d . . .
S3 S 0.32891(9) -0.0651(3) 0.74212(5) 0.0333(4) Uani 1.0 2 d . . .
S4 S 0.20563(9) -0.0572(3) 0.68005(6) 0.0358(5) Uani 1.0 2 d . . .
S5 S 0.46480(8) 0.1194(3) 0.17659(5) 0.0312(4) Uani 1.0 2 d . . .
S6 S 0.40344(9) 0.1128(3) 0.23857(5) 0.0318(4) Uani 1.0 2 d . . .
S7 S -0.41198(8) 0.0534(3) -0.24272(5) 0.0301(4) Uani 1.0 2 d . . .
S8 S -0.47313(8) 0.0641(3) -0.18047(5) 0.0325(4) Uani 1.0 2 d . . .
S9 S 0.29123(10) 0.2536(3) 0.32436(5) 0.0382(5) Uani 1.0 2 d . . .
S10 S 0.16900(10) 0.2360(4) 0.26229(5) 0.0393(5) Uani 1.0 2 d . . .
S11 S -0.16617(10) 0.1897(3) 0.74364(5) 0.0361(4) Uani 1.0 2 d . . .
S12 S -0.28915(10) 0.2077(3) 0.68222(6) 0.0368(4) Uani 1.0 2 d . . .
S13 S 0.97217(10) 0.3178(5) 0.17914(6) 0.0478(6) Uani 1.0 2 d . . .
S14 S 0.91123(10) 0.3109(4) 0.24122(6) 0.0419(5) Uani 1.0 2 d . . .
S15 S 0.09575(10) 0.3487(4) -0.24006(6) 0.0435(5) Uani 1.0 2 d . . .
S16 S 0.03490(10) 0.3547(4) -0.17813(6) 0.0388(4) Uani 1.0 2 d . . .
N1 N 0.7418(3) 0.0065(7) 0.37303(17) 0.0296(10) Uani 1.0 2 d . . .
N2 N 0.6032(3) 0.0044(8) 0.30296(17) 0.0311(11) Uani 1.0 2 d . . .
N3 N 0.3885(3) -0.0360(7) 0.70003(16) 0.0297(11) Uani 1.0 2 d . . .
N4 N 0.2502(3) -0.0293(7) 0.63090(17) 0.0323(12) Uani 1.0 2 d . . .
N5 N 0.3699(3) 0.1250(8) 0.12655(15) 0.0294(10) Uani 1.0 2 d . . .
N6 N 0.3011(3) 0.1218(8) 0.19614(15) 0.0300(10) Uani 1.0 2 d . . .
N7 N -0.3103(3) 0.0779(7) -0.20114(16) 0.0295(10) Uani 1.0 2 d . . .
N8 N -0.3794(3) 0.0883(7) -0.13108(17) 0.0297(10) Uani 1.0 2 d . . .
N9 N 0.2465(3) 0.2636(8) 0.37426(17) 0.0343(12) Uani 1.0 2 d . . .
N10 N 0.1082(3) 0.2452(8) 0.30438(17) 0.0357(12) Uani 1.0 2 d . . .
N11 N -0.1067(4) 0.2184(7) 0.70105(16) 0.0326(11) Uani 1.0 2 d . . .
N12 N -0.2454(3) 0.2340(8) 0.63239(17) 0.0330(11) Uani 1.0 2 d . . .
N13 N 0.8786(3) 0.3398(9) 0.12999(18) 0.0379(12) Uani 1.0 2 d . . .
N14 N 0.8088(3) 0.3355(8) 0.19880(16) 0.0336(11) Uani 1.0 2 d . . .
N15 N 0.1981(3) 0.3641(8) -0.19805(18) 0.0374(12) Uani 1.0 2 d . . .
N16 N 0.1296(3) 0.3644(8) -0.12836(17) 0.0341(11) Uani 1.0 2 d . . .
C1 C 0.6519(4) 0.0077(8) 0.35621(19) 0.0239(10) Uani 1.0 2 d . . .
C2 C 0.6042(3) 0.0146(7) 0.39807(18) 0.0208(10) Uani 1.0 2 d . . .
C3 C 0.6509(3) 0.0692(8) 0.45168(19) 0.0257(11) Uani 1.0 2 d . . .
C4 C 0.6079(4) 0.0758(7) 0.49158(19) 0.0253(10) Uani 1.0 2 d . . .
C5 C 0.5138(4) -0.0364(8) 0.3853(2) 0.0269(11) Uani 1.0 2 d . . .
C6 C 0.4709(4) -0.0281(7) 0.42547(19) 0.0254(11) Uani 1.0 2 d . . .
C7 C 0.5170(3) 0.0266(7) 0.47951(17) 0.0207(9) Uani 1.0 2 d . . .
C8 C 0.4720(3) 0.0270(7) 0.52255(18) 0.0213(9) Uani 1.0 2 d . . .
C9 C 0.5192(4) -0.0364(7) 0.57609(18) 0.0228(10) Uani 1.0 2 d . . .
C10 C 0.4777(4) -0.0470(7) 0.61625(19) 0.0237(10) Uani 1.0 2 d . . .
C11 C 0.3818(4) 0.0772(7) 0.51208(18) 0.0239(10) Uani 1.0 2 d . . .
C12 C 0.3396(3) 0.0660(8) 0.55223(18) 0.0238(10) Uani 1.0 2 d . . .
C13 C 0.3862(3) 0.0016(7) 0.60520(19) 0.0228(10) Uani 1.0 2 d . . .
C14 C 0.3403(4) -0.0231(8) 0.6469(2) 0.0284(12) Uani 1.0 2 d . . .
C15 C 0.2964(3) 0.1253(8) 0.14288(17) 0.0227(10) Uani 1.0 2 d . . .
C16 C 0.2070(3) 0.1333(8) 0.10062(17) 0.0224(10) Uani 1.0 2 d . . .
C17 C 0.2002(3) 0.1872(7) 0.04676(17) 0.0217(10) Uani 1.0 2 d . . .
C18 C 0.1173(4) 0.1910(8) 0.00651(17) 0.0254(11) Uani 1.0 2 d . . .
C19 C 0.1291(3) 0.0809(8) 0.11314(18) 0.0247(10) Uani 1.0 2 d . . .
C20 C 0.0465(3) 0.0843(7) 0.07273(18) 0.0239(10) Uani 1.0 2 d . . .
C21 C 0.0387(3) 0.1409(7) 0.01877(17) 0.0210(9) Uani 1.0 2 d . . .
C22 C -0.0497(3) 0.1389(7) -0.02441(17) 0.0212(9) Uani 1.0 2 d . . .
C23 C -0.0555(3) 0.0774(7) -0.07785(18) 0.0226(10) Uani 1.0 2 d . . .
C24 C -0.1388(3) 0.0671(7) -0.11764(17) 0.0220(10) Uani 1.0 2 d . . .
C25 C -0.1288(4) 0.1901(7) -0.01309(18) 0.0247(10) Uani 1.0 2 d . . .
C26 C -0.2110(4) 0.1804(8) -0.05327(18) 0.0267(11) Uani 1.0 2 d . . .
C27 C -0.2173(3) 0.1173(7) -0.10558(17) 0.0219(10) Uani 1.0 2 d . . .
C28 C -0.3053(3) 0.0948(7) -0.14813(18) 0.0240(10) Uani 1.0 2 d . . .
C29 C 0.1561(4) 0.2552(9) 0.3577(2) 0.0288(12) Uani 1.0 2 d . . .
C30 C 0.1094(4) 0.2620(7) 0.39968(18) 0.0233(10) Uani 1.0 2 d . . .
C31 C 0.1556(4) 0.3209(8) 0.45287(19) 0.0275(11) Uani 1.0 2 d . . .
C32 C 0.1133(4) 0.3251(8) 0.49274(18) 0.0246(10) Uani 1.0 2 d . . .
C33 C 0.0187(4) 0.2099(8) 0.38784(18) 0.0279(12) Uani 1.0 2 d . . .
C34 C -0.0236(4) 0.2156(7) 0.42756(19) 0.0239(10) Uani 1.0 2 d . . .
C35 C 0.0231(4) 0.2730(7) 0.48153(18) 0.0217(10) Uani 1.0 2 d . . .
C36 C -0.0226(4) 0.2734(7) 0.52451(18) 0.0215(10) Uani 1.0 2 d . . .
C37 C 0.0250(4) 0.2141(7) 0.57831(18) 0.0230(10) Uani 1.0 2 d . . .
C38 C -0.0177(4) 0.2025(7) 0.61829(18) 0.0253(11) Uani 1.0 2 d . . .
C39 C -0.1131(3) 0.3204(8) 0.51300(18) 0.0240(10) Uani 1.0 2 d . . .
C40 C -0.1548(4) 0.3122(8) 0.55354(19) 0.0247(10) Uani 1.0 2 d . . .
C41 C -0.1082(4) 0.2535(7) 0.60668(18) 0.0221(10) Uani 1.0 2 d . . .
C42 C -0.1548(4) 0.2352(8) 0.64852(19) 0.0284(12) Uani 1.0 2 d . . .
C43 C 0.8038(4) 0.3472(9) 0.1457(2) 0.0290(11) Uani 1.0 2 d . . .
C44 C 0.7158(4) 0.3714(7) 0.10385(18) 0.0247(11) Uani 1.0 2 d . . .
C45 C 0.7099(4) 0.4320(8) 0.05117(19) 0.0273(11) Uani 1.0 2 d . . .
C46 C 0.6273(4) 0.4443(8) 0.0107(2) 0.0270(11) Uani 1.0 2 d . . .
C47 C 0.6372(3) 0.3205(8) 0.11560(19) 0.0242(10) Uani 1.0 2 d . . .
C48 C 0.5547(3) 0.3315(7) 0.07494(18) 0.0227(10) Uani 1.0 2 d . . .
C49 C 0.5485(3) 0.3916(7) 0.02159(17) 0.0207(9) Uani 1.0 2 d . . .
C50 C 0.4597(3) 0.3919(7) -0.02128(18) 0.0230(10) Uani 1.0 2 d . . .
C51 C 0.4529(4) 0.3352(8) -0.07530(18) 0.0253(10) Uani 1.0 2 d . . .
C52 C 0.3701(4) 0.3288(8) -0.11565(19) 0.0267(10) Uani 1.0 2 d . . .
C53 C 0.3819(4) 0.4397(8) -0.00938(18) 0.0267(11) Uani 1.0 2 d . . .
C54 C 0.2993(4) 0.4348(7) -0.0495(2) 0.0251(10) Uani 1.0 2 d . . .
C55 C 0.2923(3) 0.3783(7) -0.10266(19) 0.0235(10) Uani 1.0 2 d . . .
C56 C 0.2034(4) 0.3689(8) -0.1447(2) 0.0262(11) Uani 1.0 2 d . . .
H3 H 0.7116 0.1014 0.4605 0.0308 Uiso 1.0 2 calc R . .
H4 H 0.6399 0.1135 0.5270 0.0304 Uiso 1.0 2 calc R . .
H5 H 0.4824 -0.0759 0.3500 0.0323 Uiso 1.0 2 calc R . .
H6 H 0.4102 -0.0594 0.4164 0.0304 Uiso 1.0 2 calc R . .
H9 H 0.5794 -0.0713 0.5841 0.0274 Uiso 1.0 2 calc R . .
H10 H 0.5104 -0.0870 0.6513 0.0285 Uiso 1.0 2 calc R . .
H11 H 0.3494 0.1192 0.4772 0.0287 Uiso 1.0 2 calc R . .
H12 H 0.2796 0.1015 0.5442 0.0285 Uiso 1.0 2 calc R . .
H17 H 0.2519 0.2207 0.0380 0.0261 Uiso 1.0 2 calc R . .
H18 H 0.1138 0.2272 -0.0291 0.0305 Uiso 1.0 2 calc R . .
H19 H 0.1327 0.0436 0.1487 0.0297 Uiso 1.0 2 calc R . .
H20 H -0.0050 0.0485 0.0814 0.0287 Uiso 1.0 2 calc R . .
H23 H -0.0035 0.0437 -0.0863 0.0271 Uiso 1.0 2 calc R . .
H24 H -0.1424 0.0262 -0.1528 0.0263 Uiso 1.0 2 calc R . .
H25 H -0.1260 0.2311 0.0220 0.0296 Uiso 1.0 2 calc R . .
H26 H -0.2629 0.2167 -0.0452 0.0320 Uiso 1.0 2 calc R . .
H31 H 0.2156 0.3577 0.4613 0.0330 Uiso 1.0 2 calc R . .
H32 H 0.1454 0.3634 0.5281 0.0295 Uiso 1.0 2 calc R . .
H33 H -0.0131 0.1709 0.3525 0.0335 Uiso 1.0 2 calc R . .
H34 H -0.0839 0.1812 0.4189 0.0287 Uiso 1.0 2 calc R . .
H37 H 0.0857 0.1826 0.5868 0.0276 Uiso 1.0 2 calc R . .
H38 H 0.0140 0.1604 0.6533 0.0303 Uiso 1.0 2 calc R . .
H39 H -0.1458 0.3577 0.4777 0.0288 Uiso 1.0 2 calc R . .
H40 H -0.2151 0.3465 0.5453 0.0296 Uiso 1.0 2 calc R . .
H45 H 0.7621 0.4648 0.0429 0.0328 Uiso 1.0 2 calc R . .
H46 H 0.6246 0.4883 -0.0240 0.0324 Uiso 1.0 2 calc R . .
H47 H 0.6401 0.2792 0.1506 0.0290 Uiso 1.0 2 calc R . .
H48 H 0.5025 0.2984 0.0832 0.0272 Uiso 1.0 2 calc R . .
H51 H 0.5048 0.3017 -0.0840 0.0303 Uiso 1.0 2 calc R . .
H52 H 0.3664 0.2917 -0.1512 0.0320 Uiso 1.0 2 calc R . .
H53 H 0.3852 0.4758 0.0262 0.0320 Uiso 1.0 2 calc R . .
H54 H 0.2476 0.4697 -0.0408 0.0301 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.0841(17) yes . .
S1 N1 1.640(6) yes . .
S2 N2 1.637(6) yes . .
S3 S4 2.0853(17) yes . .
S3 N3 1.631(6) yes . .
S4 N4 1.620(6) yes . .
S5 S6 2.082(2) yes . .
S5 N5 1.633(4) yes . .
S6 N6 1.633(4) yes . .
S7 S8 2.087(2) yes . .
S7 N7 1.626(4) yes . .
S8 N8 1.622(4) yes . .
S9 S10 2.0772(18) yes . .
S9 N9 1.628(6) yes . .
S10 N10 1.634(6) yes . .
S11 S12 2.0774(19) yes . .
S11 N11 1.640(6) yes . .
S12 N12 1.626(6) yes . .
S13 S14 2.080(3) yes . .
S13 N13 1.615(4) yes . .
S14 N14 1.642(4) yes . .
S15 S16 2.075(3) yes . .
S15 N15 1.632(5) yes . .
S16 N16 1.629(4) yes . .
N1 C1 1.334(7) yes . .
N2 C1 1.340(6) yes . .
N3 C14 1.339(6) yes . .
N4 C14 1.336(7) yes . .
N5 C15 1.332(7) yes . .
N6 C15 1.339(6) yes . .
N7 C28 1.337(7) yes . .
N8 C28 1.350(7) yes . .
N9 C29 1.341(7) yes . .
N10 C29 1.340(6) yes . .
N11 C42 1.328(6) yes . .
N12 C42 1.344(7) yes . .
N13 C43 1.343(8) yes . .
N14 C43 1.337(7) yes . .
N15 C56 1.341(7) yes . .
N16 C56 1.336(8) yes . .
C1 C2 1.475(8) yes . .
C2 C3 1.396(6) yes . .
C2 C5 1.394(7) yes . .
C3 C4 1.379(8) yes . .
C4 C7 1.399(7) yes . .
C5 C6 1.383(9) yes . .
C6 C7 1.403(6) yes . .
C7 C8 1.471(8) yes . .
C8 C9 1.416(6) yes . .
C8 C11 1.394(7) yes . .
C9 C10 1.370(8) yes . .
C10 C13 1.409(7) yes . .
C11 C12 1.376(8) yes . .
C12 C13 1.404(6) yes . .
C13 C14 1.461(9) yes . .
C15 C16 1.480(6) yes . .
C16 C17 1.401(7) yes . .
C16 C19 1.396(8) yes . .
C17 C18 1.385(6) yes . .
C18 C21 1.399(8) yes . .
C19 C20 1.382(6) yes . .
C20 C21 1.405(7) yes . .
C21 C22 1.478(6) yes . .
C22 C23 1.410(7) yes . .
C22 C25 1.397(8) yes . .
C23 C24 1.385(6) yes . .
C24 C27 1.394(8) yes . .
C25 C26 1.377(6) yes . .
C26 C27 1.385(7) yes . .
C27 C28 1.477(6) yes . .
C29 C30 1.468(8) yes . .
C30 C31 1.395(7) yes . .
C30 C33 1.401(8) yes . .
C31 C32 1.370(8) yes . .
C32 C35 1.395(7) yes . .
C33 C34 1.367(8) yes . .
C34 C35 1.410(6) yes . .
C35 C36 1.478(8) yes . .
C36 C37 1.413(6) yes . .
C36 C39 1.390(7) yes . .
C37 C38 1.379(8) yes . .
C38 C41 1.397(8) yes . .
C39 C40 1.380(8) yes . .
C40 C41 1.395(6) yes . .
C41 C42 1.467(8) yes . .
C43 C44 1.469(6) yes . .
C44 C45 1.389(7) yes . .
C44 C47 1.394(8) yes . .
C45 C46 1.385(7) yes . .
C46 C49 1.390(8) yes . .
C47 C48 1.387(6) yes . .
C48 C49 1.403(7) yes . .
C49 C50 1.479(6) yes . .
C50 C51 1.410(7) yes . .
C50 C53 1.378(8) yes . .
C51 C52 1.385(6) yes . .
C52 C55 1.395(8) yes . .
C53 C54 1.381(7) yes . .
C54 C55 1.388(8) yes . .
C55 C56 1.472(6) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.50(16) yes . . .
S1 S2 N2 94.72(15) yes . . .
S4 S3 N3 94.12(15) yes . . .
S3 S4 N4 94.58(16) yes . . .
S6 S5 N5 94.62(18) yes . . .
S5 S6 N6 94.33(17) yes . . .
S8 S7 N7 94.46(18) yes . . .
S7 S8 N8 94.88(19) yes . . .
S10 S9 N9 95.10(16) yes . . .
S9 S10 N10 94.30(16) yes . . .
S12 S11 N11 93.90(16) yes . . .
S11 S12 N12 95.10(17) yes . . .
S14 S13 N13 94.7(2) yes . . .
S13 S14 N14 94.07(19) yes . . .
S16 S15 N15 94.5(2) yes . . .
S15 S16 N16 94.6(2) yes . . .
S1 N1 C1 114.1(4) yes . . .
S2 N2 C1 113.9(4) yes . . .
S3 N3 C14 114.9(4) yes . . .
S4 N4 C14 115.1(4) yes . . .
S5 N5 C15 114.5(3) yes . . .
S6 N6 C15 114.5(4) yes . . .
S7 N7 C28 114.6(4) yes . . .
S8 N8 C28 114.0(4) yes . . .
S9 N9 C29 114.1(4) yes . . .
S10 N10 C29 114.5(4) yes . . .
S11 N11 C42 115.0(5) yes . . .
S12 N12 C42 114.3(4) yes . . .
S13 N13 C43 115.5(4) yes . . .
S14 N14 C43 114.9(4) yes . . .
S15 N15 C56 114.6(4) yes . . .
S16 N16 C56 114.7(4) yes . . .
N1 C1 N2 122.8(5) yes . . .
N1 C1 C2 118.5(4) yes . . .
N2 C1 C2 118.8(5) yes . . .
C1 C2 C3 119.5(5) yes . . .
C1 C2 C5 121.1(4) yes . . .
C3 C2 C5 119.4(5) yes . . .
C2 C3 C4 120.5(5) yes . . .
C3 C4 C7 120.9(4) yes . . .
C2 C5 C6 119.7(5) yes . . .
C5 C6 C7 121.5(5) yes . . .
C4 C7 C6 117.9(5) yes . . .
C4 C7 C8 120.9(4) yes . . .
C6 C7 C8 121.1(5) yes . . .
C7 C8 C9 119.7(5) yes . . .
C7 C8 C11 122.5(4) yes . . .
C9 C8 C11 117.7(5) yes . . .
C8 C9 C10 121.1(5) yes . . .
C9 C10 C13 120.9(5) yes . . .
C8 C11 C12 121.5(4) yes . . .
C11 C12 C13 120.9(5) yes . . .
C10 C13 C12 118.0(5) yes . . .
C10 C13 C14 120.8(5) yes . . .
C12 C13 C14 121.2(5) yes . . .
N3 C14 N4 121.3(6) yes . . .
N3 C14 C13 119.9(5) yes . . .
N4 C14 C13 118.8(5) yes . . .
N5 C15 N6 122.0(4) yes . . .
N5 C15 C16 118.6(4) yes . . .
N6 C15 C16 119.3(5) yes . . .
C15 C16 C17 120.0(5) yes . . .
C15 C16 C19 120.8(4) yes . . .
C17 C16 C19 119.2(4) yes . . .
C16 C17 C18 120.6(5) yes . . .
C17 C18 C21 120.7(5) yes . . .
C16 C19 C20 120.0(5) yes . . .
C19 C20 C21 121.4(5) yes . . .
C18 C21 C20 118.2(4) yes . . .
C18 C21 C22 121.0(4) yes . . .
C20 C21 C22 120.8(5) yes . . .
C21 C22 C23 119.7(5) yes . . .
C21 C22 C25 121.5(4) yes . . .
C23 C22 C25 118.7(4) yes . . .
C22 C23 C24 119.8(5) yes . . .
C23 C24 C27 120.8(5) yes . . .
C22 C25 C26 120.7(5) yes . . .
C25 C26 C27 120.8(5) yes . . .
C24 C27 C26 119.1(4) yes . . .
C24 C27 C28 119.3(4) yes . . .
C26 C27 C28 121.5(5) yes . . .
N7 C28 N8 122.0(4) yes . . .
N7 C28 C27 120.6(5) yes . . .
N8 C28 C27 117.3(5) yes . . .
N9 C29 N10 122.0(6) yes . . .
N9 C29 C30 118.2(4) yes . . .
N10 C29 C30 119.8(5) yes . . .
C29 C30 C31 119.8(5) yes . . .
C29 C30 C33 121.6(4) yes . . .
C31 C30 C33 118.6(5) yes . . .
C30 C31 C32 120.4(5) yes . . .
C31 C32 C35 121.5(4) yes . . .
C30 C33 C34 120.8(4) yes . . .
C33 C34 C35 120.8(5) yes . . .
C32 C35 C34 117.8(5) yes . . .
C32 C35 C36 121.9(4) yes . . .
C34 C35 C36 120.3(5) yes . . .
C35 C36 C37 119.5(5) yes . . .
C35 C36 C39 121.9(4) yes . . .
C37 C36 C39 118.5(5) yes . . .
C36 C37 C38 120.6(5) yes . . .
C37 C38 C41 120.6(4) yes . . .
C36 C39 C40 120.6(4) yes . . .
C39 C40 C41 121.2(5) yes . . .
C38 C41 C40 118.5(5) yes . . .
C38 C41 C42 120.7(4) yes . . .
C40 C41 C42 120.6(5) yes . . .
N11 C42 N12 121.7(6) yes . . .
N11 C42 C41 119.5(5) yes . . .
N12 C42 C41 118.8(4) yes . . .
N13 C43 N14 120.7(4) yes . . .
N13 C43 C44 119.3(5) yes . . .
N14 C43 C44 120.0(5) yes . . .
C43 C44 C45 120.9(5) yes . . .
C43 C44 C47 119.9(5) yes . . .
C45 C44 C47 119.0(4) yes . . .
C44 C45 C46 121.0(6) yes . . .
C45 C46 C49 120.6(5) yes . . .
C44 C47 C48 119.9(5) yes . . .
C47 C48 C49 121.3(5) yes . . .
C46 C49 C48 118.2(4) yes . . .
C46 C49 C50 122.3(5) yes . . .
C48 C49 C50 119.5(5) yes . . .
C49 C50 C51 119.9(5) yes . . .
C49 C50 C53 121.5(5) yes . . .
C51 C50 C53 118.5(4) yes . . .
C50 C51 C52 120.9(5) yes . . .
C51 C52 C55 119.6(5) yes . . .
C50 C53 C54 120.9(5) yes . . .
C53 C54 C55 120.8(5) yes . . .
C52 C55 C54 119.4(4) yes . . .
C52 C55 C56 120.5(5) yes . . .
C54 C55 C56 120.2(5) yes . . .
N15 C56 N16 121.5(4) yes . . .
N15 C56 C55 119.7(5) yes . . .
N16 C56 C55 118.8(5) yes . . .
C2 C3 H3 119.709 no . . .
C4 C3 H3 119.742 no . . .
C3 C4 H4 119.522 no . . .
C7 C4 H4 119.542 no . . .
C2 C5 H5 120.128 no . . .
C6 C5 H5 120.128 no . . .
C5 C6 H6 119.263 no . . .
C7 C6 H6 119.250 no . . .
C8 C9 H9 119.478 no . . .
C10 C9 H9 119.461 no . . .
C9 C10 H10 119.532 no . . .
C13 C10 H10 119.542 no . . .
C8 C11 H11 119.270 no . . .
C12 C11 H11 119.277 no . . .
C11 C12 H12 119.570 no . . .
C13 C12 H12 119.574 no . . .
C16 C17 H17 119.716 no . . .
C18 C17 H17 119.709 no . . .
C17 C18 H18 119.636 no . . .
C21 C18 H18 119.648 no . . .
C16 C19 H19 120.015 no . . .
C20 C19 H19 120.008 no . . .
C19 C20 H20 119.317 no . . .
C21 C20 H20 119.289 no . . .
C22 C23 H23 120.129 no . . .
C24 C23 H23 120.120 no . . .
C23 C24 H24 119.587 no . . .
C27 C24 H24 119.599 no . . .
C22 C25 H25 119.644 no . . .
C26 C25 H25 119.649 no . . .
C25 C26 H26 119.591 no . . .
C27 C26 H26 119.591 no . . .
C30 C31 H31 119.773 no . . .
C32 C31 H31 119.790 no . . .
C31 C32 H32 119.253 no . . .
C35 C32 H32 119.247 no . . .
C30 C33 H33 119.578 no . . .
C34 C33 H33 119.600 no . . .
C33 C34 H34 119.610 no . . .
C35 C34 H34 119.610 no . . .
C36 C37 H37 119.731 no . . .
C38 C37 H37 119.701 no . . .
C37 C38 H38 119.701 no . . .
C41 C38 H38 119.701 no . . .
C36 C39 H39 119.713 no . . .
C40 C39 H39 119.719 no . . .
C39 C40 H40 119.384 no . . .
C41 C40 H40 119.396 no . . .
C44 C45 H45 119.491 no . . .
C46 C45 H45 119.482 no . . .
C45 C46 H46 119.685 no . . .
C49 C46 H46 119.690 no . . .
C44 C47 H47 120.063 no . . .
C48 C47 H47 120.070 no . . .
C47 C48 H48 119.375 no . . .
C49 C48 H48 119.356 no . . .
C50 C51 H51 119.578 no . . .
C52 C51 H51 119.559 no . . .
C51 C52 H52 120.196 no . . .
C55 C52 H52 120.192 no . . .
C50 C53 H53 119.556 no . . .
C54 C53 H53 119.556 no . . .
C53 C54 H54 119.611 no . . .
C55 C54 H54 119.627 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 0.5(4) no . . . .
N1 S1 S2 N2 0.3(2) no . . . .
S1 S2 N2 C1 -1.1(4) no . . . .
S4 S3 N3 C14 -1.1(4) no . . . .
N3 S3 S4 N4 0.5(2) no . . . .
S3 S4 N4 C14 0.3(4) no . . . .
S6 S5 N5 C15 0.7(4) no . . . .
N5 S5 S6 N6 -1.1(2) no . . . .
S5 S6 N6 C15 1.4(4) no . . . .
S8 S7 N7 C28 -0.3(4) no . . . .
N7 S7 S8 N8 -0.4(2) no . . . .
S7 S8 N8 C28 1.0(4) no . . . .
S10 S9 N9 C29 0.7(4) no . . . .
N9 S9 S10 N10 0.4(3) no . . . .
S9 S10 N10 C29 -1.4(4) no . . . .
S12 S11 N11 C42 -1.7(4) no . . . .
N11 S11 S12 N12 1.1(3) no . . . .
S11 S12 N12 C42 -0.4(4) no . . . .
S14 S13 N13 C43 0.7(5) no . . . .
N13 S13 S14 N14 -0.7(3) no . . . .
S13 S14 N14 C43 0.7(5) no . . . .
S16 S15 N15 C56 1.7(5) no . . . .
N15 S15 S16 N16 -1.6(3) no . . . .
S15 S16 N16 C56 1.4(4) no . . . .
S1 N1 C1 N2 -1.6(7) no . . . .
S1 N1 C1 C2 179.0(4) no . . . .
S2 N2 C1 N1 1.8(7) no . . . .
S2 N2 C1 C2 -178.7(4) no . . . .
S3 N3 C14 N4 1.6(7) no . . . .
S3 N3 C14 C13 -179.5(4) no . . . .
S4 N4 C14 N3 -1.2(7) no . . . .
S4 N4 C14 C13 179.9(4) no . . . .
S5 N5 C15 N6 0.2(7) no . . . .
S5 N5 C15 C16 179.0(4) no . . . .
S6 N6 C15 N5 -1.3(7) no . . . .
S6 N6 C15 C16 179.9(4) no . . . .
S7 N7 C28 N8 1.1(7) no . . . .
S7 N7 C28 C27 179.8(3) no . . . .
S8 N8 C28 N7 -1.5(7) no . . . .
S8 N8 C28 C27 179.8(3) no . . . .
S9 N9 C29 N10 -1.9(8) no . . . .
S9 N9 C29 C30 179.6(4) no . . . .
S10 N10 C29 N9 2.3(8) no . . . .
S10 N10 C29 C30 -179.3(4) no . . . .
S11 N11 C42 N12 1.8(7) no . . . .
S11 N11 C42 C41 -177.4(4) no . . . .
S12 N12 C42 N11 -0.7(7) no . . . .
S12 N12 C42 C41 178.5(4) no . . . .
S13 N13 C43 N14 -0.4(8) no . . . .
S13 N13 C43 C44 178.6(4) no . . . .
S14 N14 C43 N13 -0.4(8) no . . . .
S14 N14 C43 C44 -179.3(4) no . . . .
S15 N15 C56 N16 -1.1(7) no . . . .
S15 N15 C56 C55 178.6(4) no . . . .
S16 N16 C56 N15 -0.5(7) no . . . .
S16 N16 C56 C55 179.8(4) no . . . .
N1 C1 C2 C3 17.0(7) no . . . .
N1 C1 C2 C5 -161.5(5) no . . . .
N2 C1 C2 C3 -162.5(5) no . . . .
N2 C1 C2 C5 19.0(7) no . . . .
C1 C2 C3 C4 -179.7(4) no . . . .
C1 C2 C5 C6 -179.9(4) no . . . .
C3 C2 C5 C6 1.5(7) no . . . .
C5 C2 C3 C4 -1.0(8) no . . . .
C2 C3 C4 C7 0.5(8) no . . . .
C3 C4 C7 C6 -0.5(7) no . . . .
C3 C4 C7 C8 177.8(5) no . . . .
C2 C5 C6 C7 -1.6(8) no . . . .
C5 C6 C7 C4 1.0(7) no . . . .
C5 C6 C7 C8 -177.2(4) no . . . .
C4 C7 C8 C9 -38.9(7) no . . . .
C4 C7 C8 C11 145.1(5) no . . . .
C6 C7 C8 C9 139.3(5) no . . . .
C6 C7 C8 C11 -36.7(7) no . . . .
C7 C8 C9 C10 -176.5(4) no . . . .
C7 C8 C11 C12 176.1(4) no . . . .
C9 C8 C11 C12 0.0(7) no . . . .
C11 C8 C9 C10 -0.3(7) no . . . .
C8 C9 C10 C13 1.1(7) no . . . .
C9 C10 C13 C12 -1.6(7) no . . . .
C9 C10 C13 C14 175.4(4) no . . . .
C8 C11 C12 C13 -0.6(8) no . . . .
C11 C12 C13 C10 1.4(7) no . . . .
C11 C12 C13 C14 -175.7(4) no . . . .
C10 C13 C14 N3 20.7(8) no . . . .
C10 C13 C14 N4 -160.4(5) no . . . .
C12 C13 C14 N3 -162.3(5) no . . . .
C12 C13 C14 N4 16.6(8) no . . . .
N5 C15 C16 C17 -16.1(7) no . . . .
N5 C15 C16 C19 161.4(5) no . . . .
N6 C15 C16 C17 162.7(5) no . . . .
N6 C15 C16 C19 -19.7(8) no . . . .
C15 C16 C17 C18 178.4(4) no . . . .
C15 C16 C19 C20 -178.2(4) no . . . .
C17 C16 C19 C20 -0.6(8) no . . . .
C19 C16 C17 C18 0.9(8) no . . . .
C16 C17 C18 C21 -0.1(8) no . . . .
C17 C18 C21 C20 -0.9(7) no . . . .
C17 C18 C21 C22 -178.1(4) no . . . .
C16 C19 C20 C21 -0.3(8) no . . . .
C19 C20 C21 C18 1.1(7) no . . . .
C19 C20 C21 C22 178.3(5) no . . . .
C18 C21 C22 C23 37.9(7) no . . . .
C18 C21 C22 C25 -144.7(5) no . . . .
C20 C21 C22 C23 -139.3(5) no . . . .
C20 C21 C22 C25 38.2(7) no . . . .
C21 C22 C23 C24 176.9(4) no . . . .
C21 C22 C25 C26 -177.4(4) no . . . .
C23 C22 C25 C26 0.1(7) no . . . .
C25 C22 C23 C24 -0.6(7) no . . . .
C22 C23 C24 C27 0.1(7) no . . . .
C23 C24 C27 C26 0.9(7) no . . . .
C23 C24 C27 C28 -176.7(4) no . . . .
C22 C25 C26 C27 0.9(8) no . . . .
C25 C26 C27 C24 -1.4(8) no . . . .
C25 C26 C27 C28 176.1(5) no . . . .
C24 C27 C28 N7 -18.7(7) no . . . .
C24 C27 C28 N8 160.0(5) no . . . .
C26 C27 C28 N7 163.8(5) no . . . .
C26 C27 C28 N8 -17.5(7) no . . . .
N9 C29 C30 C31 15.3(8) no . . . .
N9 C29 C30 C33 -164.5(5) no . . . .
N10 C29 C30 C31 -163.2(5) no . . . .
N10 C29 C30 C33 17.1(8) no . . . .
C29 C30 C31 C32 -178.9(5) no . . . .
C29 C30 C33 C34 179.5(5) no . . . .
C31 C30 C33 C34 -0.3(8) no . . . .
C33 C30 C31 C32 0.9(8) no . . . .
C30 C31 C32 C35 -0.7(8) no . . . .
C31 C32 C35 C34 -0.0(8) no . . . .
C31 C32 C35 C36 178.8(5) no . . . .
C30 C33 C34 C35 -0.4(8) no . . . .
C33 C34 C35 C32 0.6(7) no . . . .
C33 C34 C35 C36 -178.2(4) no . . . .
C32 C35 C36 C37 -38.7(7) no . . . .
C32 C35 C36 C39 145.1(5) no . . . .
C34 C35 C36 C37 140.0(5) no . . . .
C34 C35 C36 C39 -36.2(7) no . . . .
C35 C36 C37 C38 -176.1(4) no . . . .
C35 C36 C39 C40 177.4(4) no . . . .
C37 C36 C39 C40 1.1(7) no . . . .
C39 C36 C37 C38 0.3(7) no . . . .
C36 C37 C38 C41 -1.5(7) no . . . .
C37 C38 C41 C40 1.4(7) no . . . .
C37 C38 C41 C42 177.9(4) no . . . .
C36 C39 C40 C41 -1.2(8) no . . . .
C39 C40 C41 C38 -0.0(7) no . . . .
C39 C40 C41 C42 -176.5(4) no . . . .
C38 C41 C42 N11 17.9(8) no . . . .
C38 C41 C42 N12 -161.4(5) no . . . .
C40 C41 C42 N11 -165.7(5) no . . . .
C40 C41 C42 N12 15.0(8) no . . . .
N13 C43 C44 C45 -16.0(8) no . . . .
N13 C43 C44 C47 159.4(5) no . . . .
N14 C43 C44 C45 163.0(5) no . . . .
N14 C43 C44 C47 -21.6(8) no . . . .
C43 C44 C45 C46 176.1(5) no . . . .
C43 C44 C47 C48 -175.6(5) no . . . .
C45 C44 C47 C48 -0.2(8) no . . . .
C47 C44 C45 C46 0.8(8) no . . . .
C44 C45 C46 C49 -1.7(8) no . . . .
C45 C46 C49 C48 2.0(8) no . . . .
C45 C46 C49 C50 -176.3(5) no . . . .
C44 C47 C48 C49 0.6(8) no . . . .
C47 C48 C49 C46 -1.4(7) no . . . .
C47 C48 C49 C50 176.8(5) no . . . .
C46 C49 C50 C51 38.3(7) no . . . .
C46 C49 C50 C53 -144.3(5) no . . . .
C48 C49 C50 C51 -139.9(5) no . . . .
C48 C49 C50 C53 37.5(7) no . . . .
C49 C50 C51 C52 177.9(4) no . . . .
C49 C50 C53 C54 -178.3(4) no . . . .
C51 C50 C53 C54 -0.9(8) no . . . .
C53 C50 C51 C52 0.4(8) no . . . .
C50 C51 C52 C55 -0.3(8) no . . . .
C51 C52 C55 C54 0.5(8) no . . . .
C51 C52 C55 C56 -178.8(5) no . . . .
C50 C53 C54 C55 1.1(8) no . . . .
C53 C54 C55 C52 -1.0(8) no . . . .
C53 C54 C55 C56 178.4(5) no . . . .
C52 C55 C56 N15 -18.6(8) no . . . .
C52 C55 C56 N16 161.1(5) no . . . .
C54 C55 C56 N15 162.1(5) no . . . .
C54 C55 C56 N16 -18.3(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.821(8) no . .
N2 C5 2.867(8) no . .
N3 C10 2.883(8) no . .
N4 C12 2.851(8) no . .
N5 C17 2.838(6) no . .
N6 C19 2.880(6) no . .
N7 C24 2.866(6) no . .
N8 C26 2.844(6) no . .
N9 C31 2.813(8) no . .
N10 C33 2.889(8) no . .
N11 C38 2.858(8) no . .
N12 C40 2.842(8) no . .
N13 C45 2.859(6) no . .
N14 C47 2.866(6) no . .
N15 C52 2.869(6) no . .
N16 C54 2.837(6) no . .
C2 C7 2.808(8) no . .
C3 C6 2.765(8) no . .
C4 C5 2.781(7) no . .
C4 C9 3.003(8) no . .
C6 C11 3.040(8) no . .
C8 C13 2.824(8) no . .
C9 C12 2.772(7) no . .
C10 C11 2.771(6) no . .
C16 C21 2.812(6) no . .
C17 C20 2.769(8) no . .
C18 C19 2.786(7) no . .
C18 C23 3.002(6) no . .
C20 C25 3.031(6) no . .
C22 C27 2.799(6) no . .
C23 C26 2.778(8) no . .
C24 C25 2.769(7) no . .
C30 C35 2.806(8) no . .
C31 C34 2.770(8) no . .
C32 C33 2.761(6) no . .
C32 C37 3.018(8) no . .
C34 C39 3.017(8) no . .
C36 C41 2.810(8) no . .
C37 C40 2.766(7) no . .
C38 C39 2.778(6) no . .
C44 C49 2.809(6) no . .
C45 C48 2.758(8) no . .
C46 C47 2.779(8) no . .
C46 C51 3.030(7) no . .
C48 C53 2.991(6) no . .
C50 C55 2.798(6) no . .
C51 C54 2.760(8) no . .
C52 C53 2.778(7) no . .
S1 S4 3.213(3) no . 2_656
S1 S15 3.351(3) no . 2_645
S1 N15 3.396(6) no . 2_645
S2 S3 3.177(3) no . 2_656
S2 S5 3.3212(18) no . .
S2 N15 3.177(6) no . 2_645
S3 S2 3.177(3) no . 2_646
S3 S8 3.2491(18) no . 1_656
S3 N2 3.563(6) no . 2_646
S3 N14 3.056(6) no . 2_646
S4 S1 3.213(3) no . 2_646
S4 S14 3.234(3) no . 2_646
S4 N1 3.599(6) no . 2_646
S4 N14 3.259(5) no . 2_646
S5 S2 3.3212(18) no . .
S5 S8 3.189(3) no . 2_555
S5 N2 3.392(4) no . .
S6 S7 3.160(3) no . 2_555
S6 S9 3.344(3) no . .
S6 N2 3.141(5) no . .
S7 S6 3.160(3) no . 2_545
S7 S12 3.282(3) no . 1_554
S7 N3 3.072(5) no . 1_454
S7 N6 3.565(5) no . 2_545
S7 C10 3.559(5) no . 1_454
S8 S3 3.2491(18) no . 1_454
S8 S5 3.189(3) no . 2_545
S8 N3 3.235(4) no . 1_454
S9 S6 3.344(3) no . .
S9 S12 3.258(4) no . 2_556
S9 N6 3.454(5) no . .
S9 C9 3.588(5) no . 2_656
S10 S11 3.254(4) no . 2_556
S10 S13 3.207(2) no . 1_455
S10 N6 3.139(5) no . .
S11 S10 3.254(4) no . 2_546
S11 S16 3.374(3) no . 1_556
S11 N7 3.094(5) no . 1_556
S11 C24 3.546(5) no . 1_556
S12 S7 3.282(3) no . 1_556
S12 S9 3.258(4) no . 2_546
S12 N7 3.229(5) no . 1_556
S13 S10 3.207(2) no . 1_655
S13 S16 3.320(4) no . 2_645
S13 N10 3.296(5) no . 1_655
S14 S4 3.234(3) no . 2_656
S14 S15 3.314(4) no . 2_645
S14 N10 3.036(5) no . 1_655
S15 S1 3.351(3) no . 2_655
S15 S14 3.314(4) no . 2_655
S15 N11 3.191(5) no . 1_554
S16 S11 3.374(3) no . 1_554
S16 S13 3.320(4) no . 2_655
S16 N11 3.346(4) no . 1_554
N1 S4 3.599(6) no . 2_656
N1 N4 3.332(8) no . 2_656
N1 C14 3.586(8) no . 2_656
N2 S3 3.563(6) no . 2_656
N2 S5 3.392(4) no . .
N2 S6 3.141(5) no . .
N2 N3 3.298(8) no . 2_656
N3 S7 3.072(5) no . 1_656
N3 S8 3.235(4) no . 1_656
N3 N2 3.298(8) no . 2_646
N3 C1 3.549(7) no . 2_646
N4 N1 3.332(8) no . 2_646
N5 N8 3.324(7) no . 2_555
N6 S7 3.565(5) no . 2_555
N6 S9 3.454(5) no . .
N6 S10 3.139(5) no . .
N6 N7 3.272(7) no . 2_555
N7 S11 3.094(5) no . 1_554
N7 S12 3.229(5) no . 1_554
N7 N6 3.272(7) no . 2_545
N7 C15 3.547(7) no . 2_545
N8 N5 3.324(7) no . 2_545
N9 N12 3.374(8) no . 2_556
N10 S13 3.296(5) no . 1_455
N10 S14 3.036(5) no . 1_455
N10 N11 3.393(8) no . 2_556
N11 S15 3.191(5) no . 1_556
N11 S16 3.346(4) no . 1_556
N11 N10 3.393(8) no . 2_546
N12 N9 3.374(8) no . 2_546
N13 N16 3.409(8) no . 2_645
N14 S3 3.056(6) no . 2_656
N14 S4 3.259(5) no . 2_656
N14 N15 3.379(9) no . 2_645
N15 S1 3.396(6) no . 2_655
N15 S2 3.177(6) no . 2_655
N15 N14 3.379(9) no . 2_655
N16 N13 3.409(8) no . 2_655
C1 N3 3.549(7) no . 2_656
C1 C14 3.366(8) no . 2_656
C2 C10 3.368(7) no . 2_656
C2 C12 3.469(7) no . 2_646
C2 C13 3.495(7) no . 2_656
C3 C10 3.531(7) no . 2_656
C3 C12 3.565(8) no . 2_656
C3 C13 3.396(8) no . 2_656
C4 C8 3.443(7) no . 2_656
C4 C9 3.542(7) no . 2_656
C4 C11 3.579(8) no . 2_646
C4 C11 3.599(8) no . 2_656
C5 C10 3.510(8) no . 2_656
C6 C8 3.464(7) no . 2_646
C6 C9 3.528(7) no . 2_656
C7 C8 3.585(7) no . 2_646
C7 C8 3.591(7) no . 2_656
C7 C9 3.414(7) no . 2_656
C7 C11 3.562(7) no . 2_646
C8 C4 3.443(7) no . 2_646
C8 C6 3.464(7) no . 2_656
C8 C7 3.591(7) no . 2_646
C8 C7 3.585(7) no . 2_656
C9 S9 3.588(5) no . 2_646
C9 C4 3.542(7) no . 2_646
C9 C6 3.528(7) no . 2_646
C9 C7 3.414(7) no . 2_646
C10 S7 3.559(5) no . 1_656
C10 C2 3.368(7) no . 2_646
C10 C3 3.531(7) no . 2_646
C10 C5 3.510(8) no . 2_646
C11 C4 3.599(8) no . 2_646
C11 C4 3.579(8) no . 2_656
C11 C7 3.562(7) no . 2_656
C12 C2 3.469(7) no . 2_656
C12 C3 3.565(8) no . 2_646
C13 C2 3.495(7) no . 2_646
C13 C3 3.396(8) no . 2_646
C14 N1 3.586(8) no . 2_646
C14 C1 3.366(8) no . 2_646
C15 N7 3.547(7) no . 2_555
C15 C28 3.368(8) no . 2_555
C16 C24 3.355(7) no . 2_555
C16 C26 3.470(8) no . 2_545
C16 C27 3.472(8) no . 2_555
C17 C24 3.556(7) no . 2_555
C17 C26 3.539(8) no . 2_555
C17 C27 3.403(7) no . 2_555
C18 C22 3.451(8) no . 2_555
C18 C25 3.595(8) no . 2_545
C18 C25 3.582(8) no . 2_555
C19 C24 3.487(7) no . 2_555
C20 C22 3.427(7) no . 2_545
C20 C23 3.536(7) no . 2_555
C21 C22 3.574(7) no . 2_555
C21 C23 3.447(7) no . 2_555
C21 C25 3.542(7) no . 2_545
C22 C18 3.451(8) no . 2_545
C22 C20 3.427(7) no . 2_555
C22 C21 3.574(7) no . 2_545
C23 C20 3.536(7) no . 2_545
C23 C21 3.447(7) no . 2_545
C24 S11 3.546(5) no . 1_554
C24 C16 3.355(7) no . 2_545
C24 C17 3.556(7) no . 2_545
C24 C19 3.487(7) no . 2_545
C25 C18 3.582(8) no . 2_545
C25 C18 3.595(8) no . 2_555
C25 C21 3.542(7) no . 2_555
C26 C16 3.470(8) no . 2_555
C26 C17 3.539(8) no . 2_545
C27 C16 3.472(8) no . 2_545
C27 C17 3.403(7) no . 2_545
C28 C15 3.368(8) no . 2_545
C29 C42 3.443(9) no . 2_556
C30 C38 3.437(8) no . 2_556
C30 C40 3.435(8) no . 2_546
C30 C41 3.525(7) no . 2_556
C31 C40 3.524(8) no . 2_556
C31 C41 3.432(8) no . 2_556
C32 C36 3.483(7) no . 2_556
C32 C39 3.552(8) no . 2_556
C33 C38 3.533(8) no . 2_556
C33 C40 3.594(7) no . 2_546
C33 C41 3.541(8) no . 2_546
C34 C36 3.394(7) no . 2_546
C34 C37 3.596(7) no . 2_546
C34 C37 3.575(7) no . 2_556
C34 C39 3.590(7) no . 2_546
C35 C36 3.583(7) no . 2_546
C35 C36 3.589(7) no . 2_556
C35 C37 3.491(7) no . 2_556
C35 C39 3.518(7) no . 2_546
C36 C32 3.483(7) no . 2_546
C36 C34 3.394(7) no . 2_556
C36 C35 3.589(7) no . 2_546
C36 C35 3.583(7) no . 2_556
C37 C34 3.575(7) no . 2_546
C37 C34 3.596(7) no . 2_556
C37 C35 3.491(7) no . 2_546
C38 C30 3.437(8) no . 2_546
C38 C33 3.533(8) no . 2_546
C39 C32 3.552(8) no . 2_546
C39 C34 3.590(7) no . 2_556
C39 C35 3.518(7) no . 2_556
C40 C30 3.435(8) no . 2_556
C40 C31 3.524(8) no . 2_546
C40 C33 3.594(7) no . 2_556
C41 C30 3.525(7) no . 2_546
C41 C31 3.432(8) no . 2_546
C41 C33 3.541(8) no . 2_556
C42 C29 3.443(9) no . 2_546
C43 C56 3.429(8) no . 2_645
C44 C52 3.586(8) no . 2_655
C44 C54 3.401(8) no . 2_645
C44 C55 3.536(8) no . 2_645
C45 C54 3.565(8) no . 2_645
C45 C55 3.461(8) no . 2_655
C46 C50 3.523(8) no . 2_655
C46 C53 3.552(8) no . 2_655
C47 C52 3.525(8) no . 2_645
C47 C54 3.532(8) no . 2_645
C47 C55 3.402(8) no . 2_645
C48 C50 3.415(7) no . 2_645
C48 C51 3.558(8) no . 2_645
C48 C53 3.557(8) no . 2_645
C49 C50 3.583(7) no . 2_645
C49 C50 3.587(7) no . 2_655
C49 C51 3.464(7) no . 2_655
C49 C53 3.458(8) no . 2_645
C50 C46 3.523(8) no . 2_645
C50 C48 3.415(7) no . 2_655
C50 C49 3.587(7) no . 2_645
C50 C49 3.583(7) no . 2_655
C51 C48 3.558(8) no . 2_655
C51 C49 3.464(7) no . 2_645
C52 C44 3.586(8) no . 2_645
C52 C47 3.525(8) no . 2_655
C53 C46 3.552(8) no . 2_645
C53 C48 3.557(8) no . 2_655
C53 C49 3.458(8) no . 2_655
C54 C44 3.401(8) no . 2_655
C54 C45 3.565(8) no . 2_655
C54 C47 3.532(8) no . 2_655
C55 C44 3.536(8) no . 2_655
C55 C45 3.461(8) no . 2_645
C55 C47 3.402(8) no . 2_655
C56 C43 3.429(8) no . 2_655
N1 H3 2.5121 no . .
N2 H5 2.5844 no . .
N3 H10 2.5906 no . .
N4 H12 2.5690 no . .
N5 H17 2.5368 no . .
N6 H19 2.5923 no . .
N7 H24 2.5542 no . .
N8 H26 2.5545 no . .
N9 H31 2.5040 no . .
N10 H33 2.6009 no . .
N11 H38 2.5647 no . .
N12 H40 2.5405 no . .
N13 H45 2.5655 no . .
N14 H47 2.5710 no . .
N15 H52 2.5795 no . .
N16 H54 2.5383 no . .
C1 H3 2.6271 no . .
C1 H5 2.6629 no . .
C2 H4 3.2453 no . .
C2 H6 3.2379 no . .
C3 H5 3.2506 no . .
C4 H6 3.2416 no . .
C4 H9 2.7435 no . .
C5 H3 3.2479 no . .
C6 H4 3.2439 no . .
C6 H11 2.8195 no . .
C7 H3 3.2530 no . .
C7 H5 3.2671 no . .
C7 H9 2.6439 no . .
C7 H11 2.6750 no . .
C8 H4 2.6538 no . .
C8 H6 2.6572 no . .
C8 H10 3.2607 no . .
C8 H12 3.2495 no . .
C9 H4 2.7708 no . .
C9 H11 3.2476 no . .
C10 H12 3.2529 no . .
C11 H6 2.7865 no . .
C11 H9 3.2457 no . .
C12 H10 3.2521 no . .
C13 H9 3.2526 no . .
C13 H11 3.2518 no . .
C14 H10 2.6548 no . .
C14 H12 2.6569 no . .
C15 H17 2.6444 no . .
C15 H19 2.6607 no . .
C16 H18 3.2551 no . .
C16 H20 3.2415 no . .
C17 H19 3.2537 no . .
C18 H20 3.2450 no . .
C18 H23 2.7495 no . .
C19 H17 3.2511 no . .
C20 H18 3.2480 no . .
C20 H25 2.8067 no . .
C21 H17 3.2551 no . .
C21 H19 3.2668 no . .
C21 H23 2.6541 no . .
C21 H25 2.6678 no . .
C22 H18 2.6598 no . .
C22 H20 2.6573 no . .
C22 H24 3.2568 no . .
C22 H26 3.2458 no . .
C23 H18 2.7665 no . .
C23 H25 3.2567 no . .
C24 H26 3.2357 no . .
C25 H20 2.7824 no . .
C25 H23 3.2576 no . .
C26 H24 3.2345 no . .
C27 H23 3.2545 no . .
C27 H25 3.2362 no . .
C28 H24 2.6207 no . .
C28 H26 2.6552 no . .
C29 H31 2.6283 no . .
C29 H33 2.6657 no . .
C30 H32 3.2352 no . .
C30 H34 3.2435 no . .
C31 H33 3.2447 no . .
C32 H34 3.2440 no . .
C32 H37 2.7607 no . .
C33 H31 3.2467 no . .
C34 H32 3.2441 no . .
C34 H39 2.7861 no . .
C35 H31 3.2475 no . .
C35 H33 3.2511 no . .
C35 H37 2.6464 no . .
C35 H39 2.6700 no . .
C36 H32 2.6670 no . .
C36 H34 2.6559 no . .
C36 H38 3.2630 no . .
C36 H40 3.2394 no . .
C37 H32 2.7849 no . .
C37 H39 3.2520 no . .
C38 H40 3.2398 no . .
C39 H34 2.7626 no . .
C39 H37 3.2488 no . .
C40 H38 3.2411 no . .
C41 H37 3.2482 no . .
C41 H39 3.2516 no . .
C42 H38 2.6467 no . .
C42 H40 2.6380 no . .
C43 H45 2.6417 no . .
C43 H47 2.6345 no . .
C44 H46 3.2487 no . .
C44 H48 3.2425 no . .
C45 H47 3.2401 no . .
C46 H48 3.2358 no . .
C46 H51 2.7794 no . .
C47 H45 3.2373 no . .
C48 H46 3.2397 no . .
C48 H53 2.7541 no . .
C49 H45 3.2448 no . .
C49 H47 3.2679 no . .
C49 H51 2.6501 no . .
C49 H53 2.6488 no . .
C50 H46 2.6787 no . .
C50 H48 2.6313 no . .
C50 H52 3.2705 no . .
C50 H54 3.2335 no . .
C51 H46 2.8164 no . .
C51 H53 3.2394 no . .
C52 H54 3.2412 no . .
C53 H48 2.7267 no . .
C53 H51 3.2349 no . .
C54 H52 3.2435 no . .
C55 H51 3.2411 no . .
C55 H53 3.2410 no . .
C56 H52 2.6495 no . .
C56 H54 2.6284 no . .
H3 H4 2.2982 no . .
H4 H9 2.3661 no . .
H5 H6 2.3043 no . .
H6 H11 2.4139 no . .
H9 H10 2.2854 no . .
H11 H12 2.2902 no . .
H17 H18 2.3053 no . .
H18 H23 2.3623 no . .
H19 H20 2.3029 no . .
H20 H25 2.4139 no . .
H23 H24 2.3111 no . .
H25 H26 2.2961 no . .
H31 H32 2.2870 no . .
H32 H37 2.3744 no . .
H33 H34 2.2857 no . .
H34 H39 2.3775 no . .
H37 H38 2.3010 no . .
H39 H40 2.2972 no . .
H45 H46 2.3035 no . .
H46 H51 2.4240 no . .
H47 H48 2.3089 no . .
H48 H53 2.3353 no . .
H51 H52 2.3120 no . .
H53 H54 2.2991 no . .
S1 H33 3.2235 no . 1_655
S1 H34 2.9689 no . 1_655
S1 H37 3.3839 no . 2_646
S2 H47 3.4130 no . .
S2 H52 3.0517 no . 2_645
S3 H47 2.8578 no . 2_646
S4 H33 3.4570 no . 2_546
S4 H34 3.2513 no . 2_546
S4 H37 3.0661 no . .
S4 H38 3.2491 no . .
S5 H47 3.2073 no . .
S5 H48 2.9188 no . .
S5 H51 3.4173 no . 2_645
S6 H5 3.0501 no . .
S6 H10 3.4697 no . 2_656
S7 H10 2.7933 no . 1_454
S8 H47 3.5635 no . 2_545
S8 H48 3.2694 no . 2_545
S8 H51 3.0979 no . 1_455
S8 H52 3.2544 no . 1_455
S9 H6 3.3673 no . .
S9 H9 2.8689 no . 2_656
S9 H10 3.1719 no . 2_656
S10 H19 3.1040 no . .
S10 H24 3.4057 no . 2_555
S11 H24 2.8104 no . 1_556
S12 H5 3.2589 no . 2_556
S12 H6 3.1295 no . 2_556
S12 H9 3.3676 no . 1_455
S13 H19 3.4476 no . 1_655
S13 H20 3.2567 no . 1_655
S13 H23 3.0281 no . 2_655
S13 H24 3.2836 no . 2_655
S14 H33 2.9035 no . 1_655
S15 H38 2.9572 no . 1_554
S16 H19 3.2238 no . 2_555
S16 H20 2.9888 no . 2_555
S16 H23 3.4146 no . .
N1 H32 2.7951 no . 2_646
N1 H34 2.8924 no . 1_655
N1 H37 3.4601 no . 2_646
N4 H34 3.2589 no . 2_546
N4 H37 2.8946 no . .
N4 H39 2.8711 no . 2_546
N5 H46 2.8194 no . 2_645
N5 H48 2.8997 no . .
N5 H51 3.4114 no . 2_645
N8 H48 3.3020 no . 2_545
N8 H51 2.8901 no . 1_455
N8 H53 2.8239 no . 2_545
N9 H6 3.3674 no . .
N9 H9 2.8512 no . 2_656
N9 H11 2.8255 no . .
N12 H4 2.8726 no . 1_455
N12 H6 2.8947 no . 2_556
N12 H9 3.4205 no . 1_455
N13 H20 3.2464 no . 1_655
N13 H23 2.9101 no . 2_655
N13 H25 2.8450 no . 1_655
N16 H18 2.7976 no . .
N16 H20 2.8886 no . 2_555
N16 H23 3.4738 no . .
C2 H10 3.3991 no . 2_656
C2 H12 3.5480 no . 2_646
C3 H12 3.5134 no . 2_646
C3 H31 2.9566 no . 2_646
C3 H32 3.3903 no . 2_646
C3 H40 3.3131 no . 1_655
C4 H6 3.5808 no . 2_656
C4 H11 3.3851 no . 2_646
C4 H31 3.0698 no . 2_646
C4 H40 3.3066 no . 1_655
C5 H10 3.3426 no . 2_656
C6 H4 3.5079 no . 2_646
C6 H9 3.3568 no . 2_656
C7 H9 3.4219 no . 2_656
C7 H11 3.5598 no . 2_646
C8 H4 3.4743 no . 2_646
C8 H6 3.5827 no . 2_656
C9 H6 3.5772 no . 2_656
C10 H5 3.4928 no . 2_656
C11 H4 3.4559 no . 2_646
C11 H31 3.2202 no . .
C11 H40 3.0496 no . 2_546
C12 H3 3.4149 no . 2_646
C12 H31 3.2800 no . .
C12 H32 3.5958 no . .
C12 H39 3.2429 no . 2_546
C12 H40 3.0813 no . 2_546
C13 H3 3.4353 no . 2_646
C16 H24 3.3943 no . 2_555
C16 H26 3.5239 no . 2_545
C17 H26 3.5130 no . 2_545
C17 H45 2.9891 no . 2_645
C17 H46 3.2800 no . 2_645
C17 H54 3.2623 no . .
C18 H20 3.5036 no . 2_555
C18 H25 3.3858 no . 2_545
C18 H45 3.0292 no . 2_645
C18 H54 3.3245 no . .
C19 H24 3.3350 no . 2_555
C20 H18 3.5111 no . 2_545
C20 H23 3.3977 no . 2_555
C21 H23 3.4901 no . 2_555
C21 H25 3.5222 no . 2_545
C22 H18 3.5199 no . 2_545
C22 H20 3.4937 no . 2_555
C23 H20 3.5130 no . 2_555
C24 H19 3.5128 no . 2_555
C25 H18 3.4726 no . 2_545
C25 H45 3.2054 no . 1_455
C25 H54 3.0582 no . 2_545
C26 H17 3.3998 no . 2_545
C26 H45 3.3137 no . 1_455
C26 H53 3.3339 no . 2_545
C26 H54 3.0342 no . 2_545
C27 H17 3.4510 no . 2_545
C30 H38 3.4768 no . 2_556
C30 H40 3.4843 no . 2_546
C31 H3 3.2285 no . 2_656
C31 H11 3.2293 no . .
C31 H12 2.9820 no . .
C31 H40 3.5195 no . 2_546
C32 H3 3.2864 no . 2_656
C32 H12 2.9870 no . .
C32 H34 3.5264 no . 2_556
C32 H39 3.4364 no . 2_546
C33 H38 3.3849 no . 2_556
C34 H32 3.5420 no . 2_546
C34 H37 3.4710 no . 2_556
C35 H37 3.5679 no . 2_556
C35 H39 3.5181 no . 2_546
C36 H32 3.5394 no . 2_546
C36 H34 3.4524 no . 2_556
C37 H34 3.4653 no . 2_556
C38 H33 3.4398 no . 2_556
C39 H3 3.0799 no . 1_455
C39 H12 3.2562 no . 2_556
C39 H32 3.4284 no . 2_546
C40 H3 3.0405 no . 1_455
C40 H4 3.3744 no . 1_455
C40 H12 3.3681 no . 2_556
C40 H31 3.3808 no . 2_546
C41 H31 3.4768 no . 2_546
C41 H33 3.5218 no . 2_556
C44 H54 3.4280 no . 2_645
C45 H17 3.2602 no . 2_655
C45 H25 3.2111 no . 1_655
C45 H26 3.0397 no . 1_655
C45 H54 3.4039 no . 2_645
C46 H17 3.2275 no . 2_655
C46 H26 3.0159 no . 1_655
C46 H53 3.4760 no . 2_645
C47 H52 3.5009 no . 2_655
C48 H51 3.5195 no . 2_655
C49 H51 3.5569 no . 2_655
C49 H53 3.4919 no . 2_645
C50 H46 3.5136 no . 2_645
C50 H48 3.4478 no . 2_655
C51 H48 3.4089 no . 2_655
C51 H53 3.5541 no . 2_645
C52 H47 3.3396 no . 2_655
C53 H17 3.0825 no . .
C53 H26 3.2978 no . 2_555
C53 H46 3.3545 no . 2_645
C53 H51 3.5998 no . 2_655
C54 H17 2.9798 no . .
C54 H18 3.4244 no . .
C54 H26 3.3276 no . 2_555
C54 H45 3.5178 no . 2_645
C55 H45 3.5496 no . 2_645
C55 H47 3.4122 no . 2_655
H3 C12 3.4149 no . 2_656
H3 C13 3.4353 no . 2_656
H3 C31 3.2285 no . 2_646
H3 C32 3.2864 no . 2_646
H3 C39 3.0799 no . 1_655
H3 C40 3.0405 no . 1_655
H3 H12 3.5883 no . 2_646
H3 H12 3.5889 no . 2_656
H3 H31 2.6347 no . 2_646
H3 H32 2.7489 no . 2_646
H3 H39 2.8113 no . 1_655
H3 H40 2.7505 no . 1_655
H4 N12 2.8726 no . 1_655
H4 C6 3.5079 no . 2_656
H4 C8 3.4743 no . 2_656
H4 C11 3.4559 no . 2_656
H4 C40 3.3744 no . 1_655
H4 H6 2.9769 no . 2_656
H4 H11 3.5489 no . 2_646
H4 H31 2.8464 no . 2_646
H4 H40 2.7318 no . 1_655
H5 S6 3.0501 no . .
H5 S12 3.2589 no . 2_546
H5 C10 3.4928 no . 2_646
H5 H10 3.5054 no . 2_656
H6 S9 3.3673 no . .
H6 S12 3.1295 no . 2_546
H6 N9 3.3674 no . .
H6 N12 2.8947 no . 2_546
H6 C4 3.5808 no . 2_646
H6 C8 3.5827 no . 2_646
H6 C9 3.5772 no . 2_646
H6 H4 2.9769 no . 2_646
H6 H9 3.5016 no . 2_656
H6 H40 3.5251 no . 2_546
H9 S9 2.8689 no . 2_646
H9 S12 3.3676 no . 1_655
H9 N9 2.8512 no . 2_646
H9 N12 3.4205 no . 1_655
H9 C6 3.3568 no . 2_646
H9 C7 3.4219 no . 2_646
H9 H6 3.5016 no . 2_646
H9 H11 3.1071 no . 2_646
H10 S6 3.4697 no . 2_646
H10 S7 2.7933 no . 1_656
H10 S9 3.1719 no . 2_646
H10 C2 3.3991 no . 2_646
H10 C5 3.3426 no . 2_646
H10 H5 3.5054 no . 2_646
H11 N9 2.8255 no . .
H11 C4 3.3851 no . 2_656
H11 C7 3.5598 no . 2_656
H11 C31 3.2293 no . .
H11 H4 3.5489 no . 2_656
H11 H9 3.1071 no . 2_656
H11 H31 2.6276 no . .
H11 H40 2.7905 no . 2_546
H12 C2 3.5480 no . 2_656
H12 C3 3.5134 no . 2_656
H12 C31 2.9820 no . .
H12 C32 2.9870 no . .
H12 C39 3.2562 no . 2_546
H12 C40 3.3681 no . 2_546
H12 H3 3.5889 no . 2_646
H12 H3 3.5883 no . 2_656
H12 H31 2.7482 no . .
H12 H32 2.7441 no . .
H12 H37 3.5529 no . .
H12 H39 2.6444 no . 2_546
H12 H40 2.8573 no . 2_546
H17 C26 3.3998 no . 2_555
H17 C27 3.4510 no . 2_555
H17 C45 3.2602 no . 2_645
H17 C46 3.2275 no . 2_645
H17 C53 3.0825 no . .
H17 C54 2.9798 no . .
H17 H26 3.5600 no . 2_555
H17 H45 2.7196 no . 2_645
H17 H46 2.6470 no . 2_645
H17 H53 2.8480 no . .
H17 H54 2.6741 no . .
H18 N16 2.7976 no . .
H18 C20 3.5111 no . 2_555
H18 C22 3.5199 no . 2_555
H18 C25 3.4726 no . 2_555
H18 C54 3.4244 no . .
H18 H20 2.9296 no . 2_555
H18 H25 3.5614 no . 2_545
H18 H45 2.7929 no . 2_645
H18 H54 2.7974 no . .
H19 S10 3.1040 no . .
H19 S13 3.4476 no . 1_455
H19 S16 3.2238 no . 2_545
H19 C24 3.5128 no . 2_545
H19 H24 3.4611 no . 2_555
H20 S13 3.2567 no . 1_455
H20 S16 2.9888 no . 2_545
H20 N13 3.2464 no . 1_455
H20 N16 2.8886 no . 2_545
H20 C18 3.5036 no . 2_545
H20 C22 3.4937 no . 2_545
H20 C23 3.5130 no . 2_545
H20 H18 2.9296 no . 2_545
H20 H23 3.5518 no . 2_555
H23 S13 3.0281 no . 2_645
H23 S16 3.4146 no . .
H23 N13 2.9101 no . 2_645
H23 N16 3.4738 no . .
H23 C20 3.3977 no . 2_545
H23 C21 3.4901 no . 2_545
H23 H20 3.5518 no . 2_545
H23 H25 3.1257 no . 2_545
H24 S10 3.4057 no . 2_545
H24 S11 2.8104 no . 1_554
H24 S13 3.2836 no . 2_645
H24 C16 3.3943 no . 2_545
H24 C19 3.3350 no . 2_545
H24 H19 3.4611 no . 2_545
H25 N13 2.8450 no . 1_455
H25 C18 3.3858 no . 2_555
H25 C21 3.5222 no . 2_555
H25 C45 3.2111 no . 1_455
H25 H18 3.5614 no . 2_555
H25 H23 3.1257 no . 2_555
H25 H45 2.5865 no . 1_455
H25 H54 2.8068 no . 2_545
H26 C16 3.5239 no . 2_555
H26 C17 3.5130 no . 2_555
H26 C45 3.0397 no . 1_455
H26 C46 3.0159 no . 1_455
H26 C53 3.2978 no . 2_545
H26 C54 3.3276 no . 2_545
H26 H17 3.5600 no . 2_545
H26 H45 2.7995 no . 1_455
H26 H46 2.7778 no . 1_455
H26 H51 3.5001 no . 1_455
H26 H53 2.7194 no . 2_545
H26 H54 2.7735 no . 2_545
H31 C3 2.9566 no . 2_656
H31 C4 3.0698 no . 2_656
H31 C11 3.2202 no . .
H31 C12 3.2800 no . .
H31 C40 3.3808 no . 2_556
H31 C41 3.4768 no . 2_556
H31 H3 2.6347 no . 2_656
H31 H4 2.8464 no . 2_656
H31 H11 2.6276 no . .
H31 H12 2.7482 no . .
H31 H40 3.5065 no . 2_556
H32 N1 2.7951 no . 2_656
H32 C3 3.3903 no . 2_656
H32 C12 3.5958 no . .
H32 C34 3.5420 no . 2_556
H32 C36 3.5394 no . 2_556
H32 C39 3.4284 no . 2_556
H32 H3 2.7489 no . 2_656
H32 H12 2.7441 no . .
H32 H34 2.9528 no . 2_556
H32 H39 3.5445 no . 2_556
H33 S1 3.2235 no . 1_455
H33 S4 3.4570 no . 2_556
H33 S14 2.9035 no . 1_455
H33 C38 3.4398 no . 2_546
H33 C41 3.5218 no . 2_546
H33 H38 3.5102 no . 2_556
H34 S1 2.9689 no . 1_455
H34 S4 3.2513 no . 2_556
H34 N1 2.8924 no . 1_455
H34 N4 3.2589 no . 2_556
H34 C32 3.5264 no . 2_546
H34 C36 3.4524 no . 2_546
H34 C37 3.4653 no . 2_546
H34 H32 2.9528 no . 2_546
H34 H37 3.5756 no . 2_546
H34 H37 3.5950 no . 2_556
H37 S1 3.3839 no . 2_656
H37 S4 3.0661 no . .
H37 N1 3.4601 no . 2_656
H37 N4 2.8946 no . .
H37 C34 3.4710 no . 2_546
H37 C35 3.5679 no . 2_546
H37 H12 3.5529 no . .
H37 H34 3.5950 no . 2_546
H37 H34 3.5756 no . 2_556
H37 H39 3.1527 no . 2_546
H38 S4 3.2491 no . .
H38 S15 2.9572 no . 1_556
H38 C30 3.4768 no . 2_546
H38 C33 3.3849 no . 2_546
H38 H33 3.5102 no . 2_546
H39 N4 2.8711 no . 2_556
H39 C12 3.2429 no . 2_556
H39 C32 3.4364 no . 2_556
H39 C35 3.5181 no . 2_556
H39 H3 2.8113 no . 1_455
H39 H12 2.6444 no . 2_556
H39 H32 3.5445 no . 2_546
H39 H37 3.1527 no . 2_556
H40 C3 3.3131 no . 1_455
H40 C4 3.3066 no . 1_455
H40 C11 3.0496 no . 2_556
H40 C12 3.0813 no . 2_556
H40 C30 3.4843 no . 2_556
H40 C31 3.5195 no . 2_556
H40 H3 2.7505 no . 1_455
H40 H4 2.7318 no . 1_455
H40 H6 3.5251 no . 2_556
H40 H11 2.7905 no . 2_556
H40 H12 2.8573 no . 2_556
H40 H31 3.5065 no . 2_546
H45 C17 2.9891 no . 2_655
H45 C18 3.0292 no . 2_655
H45 C25 3.2054 no . 1_655
H45 C26 3.3137 no . 1_655
H45 C54 3.5178 no . 2_655
H45 C55 3.5496 no . 2_655
H45 H17 2.7196 no . 2_655
H45 H18 2.7929 no . 2_655
H45 H25 2.5865 no . 1_655
H45 H26 2.7995 no . 1_655
H45 H54 3.5508 no . 2_645
H46 N5 2.8194 no . 2_655
H46 C17 3.2800 no . 2_655
H46 C50 3.5136 no . 2_655
H46 C53 3.3545 no . 2_655
H46 H17 2.6470 no . 2_655
H46 H26 2.7778 no . 1_655
H46 H48 3.0519 no . 2_655
H46 H53 3.4962 no . 2_655
H47 S2 3.4130 no . .
H47 S3 2.8578 no . 2_656
H47 S5 3.2073 no . .
H47 S8 3.5635 no . 2_555
H47 C52 3.3396 no . 2_645
H47 C55 3.4122 no . 2_645
H47 H52 3.4949 no . 2_645
H48 S5 2.9188 no . .
H48 S8 3.2694 no . 2_555
H48 N5 2.8997 no . .
H48 N8 3.3020 no . 2_555
H48 C50 3.4478 no . 2_645
H48 C51 3.4089 no . 2_645
H48 H46 3.0519 no . 2_645
H48 H51 3.5609 no . 2_645
H51 S5 3.4173 no . 2_655
H51 S8 3.0979 no . 1_655
H51 N5 3.4114 no . 2_655
H51 N8 2.8901 no . 1_655
H51 C48 3.5195 no . 2_645
H51 C49 3.5569 no . 2_645
H51 C53 3.5998 no . 2_645
H51 H26 3.5001 no . 1_655
H51 H48 3.5609 no . 2_655
H51 H53 3.0044 no . 2_645
H52 S2 3.0517 no . 2_655
H52 S8 3.2544 no . 1_655
H52 C47 3.5009 no . 2_645
H52 H47 3.4949 no . 2_655
H53 N8 2.8239 no . 2_555
H53 C26 3.3339 no . 2_555
H53 C46 3.4760 no . 2_655
H53 C49 3.4919 no . 2_655
H53 C51 3.5541 no . 2_655
H53 H17 2.8480 no . .
H53 H26 2.7194 no . 2_555
H53 H46 3.4962 no . 2_645
H53 H51 3.0044 no . 2_655
H54 C17 3.2623 no . .
H54 C18 3.3245 no . .
H54 C25 3.0582 no . 2_555
H54 C26 3.0342 no . 2_555
H54 C44 3.4280 no . 2_655
H54 C45 3.4039 no . 2_655
H54 H17 2.6741 no . .
H54 H18 2.7974 no . .
H54 H25 2.8068 no . 2_555
H54 H26 2.7735 no . 2_555
H54 H45 3.5508 no . 2_655
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_250K
_audit_block_doi                 10.5517/cc134wty
_database_code_depnum_ccdc_archive 'CCDC 1017600'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.558(2)
_cell_length_b                   7.1462(9)
_cell_length_c                   25.511(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.670(2)
_cell_angle_gamma                90.0000
_cell_volume                     2702.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7467
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    250
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.932

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

_diffrn_ambient_temperature      250
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21862
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11844
_reflns_number_gt                9110
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1939
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11844
_refine_ls_number_parameters     793
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0740P)²+8.7858P] 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          0.000
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5220 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.11(11)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78774(10) -0.0037(3) 0.32316(6) 0.0279(4) Uani 1.0 2 d . . .
S2 S 0.66461(10) -0.0068(3) 0.26090(6) 0.0297(5) Uani 1.0 2 d . . .
S3 S 0.32841(10) -0.0650(3) 0.74242(6) 0.0268(4) Uani 1.0 2 d . . .
S4 S 0.20513(10) -0.0569(3) 0.68025(6) 0.0295(5) Uani 1.0 2 d . . .
S5 S 0.46538(9) 0.1181(3) 0.17666(5) 0.0273(4) Uani 1.0 2 d . . .
S6 S 0.40395(10) 0.1119(3) 0.23870(5) 0.0282(4) Uani 1.0 2 d . . .
S7 S -0.41250(9) 0.0531(3) -0.24277(5) 0.0267(4) Uani 1.0 2 d . . .
S8 S -0.47344(9) 0.0634(3) -0.18029(6) 0.0288(4) Uani 1.0 2 d . . .
S9 S 0.29214(11) 0.2557(4) 0.32457(6) 0.0349(6) Uani 1.0 2 d . . .
S10 S 0.16966(11) 0.2367(4) 0.26238(6) 0.0355(5) Uani 1.0 2 d . . .
S11 S -0.16623(11) 0.1901(3) 0.74397(6) 0.0321(5) Uani 1.0 2 d . . .
S12 S -0.28939(11) 0.2085(4) 0.68247(6) 0.0330(5) Uani 1.0 2 d . . .
S13 S 0.97303(10) 0.3110(4) 0.17943(6) 0.0384(6) Uani 1.0 2 d . . .
S14 S 0.91223(10) 0.3065(4) 0.24160(6) 0.0354(6) Uani 1.0 2 d . . .
S15 S 0.09605(10) 0.3504(4) -0.23990(6) 0.0370(5) Uani 1.0 2 d . . .
S16 S 0.03507(10) 0.3549(4) -0.17796(6) 0.0332(5) Uani 1.0 2 d . . .
N1 N 0.7421(3) 0.0069(8) 0.37338(18) 0.0239(10) Uani 1.0 2 d . . .
N2 N 0.6035(3) 0.0053(8) 0.30329(19) 0.0275(11) Uani 1.0 2 d . . .
N3 N 0.3884(4) -0.0361(8) 0.70029(18) 0.0260(11) Uani 1.0 2 d . . .
N4 N 0.2497(4) -0.0288(8) 0.63106(19) 0.0286(12) Uani 1.0 2 d . . .
N5 N 0.3702(3) 0.1235(8) 0.12668(17) 0.0267(11) Uani 1.0 2 d . . .
N6 N 0.3015(3) 0.1215(8) 0.19614(17) 0.0256(11) Uani 1.0 2 d . . .
N7 N -0.3106(3) 0.0772(8) -0.20107(18) 0.0272(11) Uani 1.0 2 d . . .
N8 N -0.3795(3) 0.0874(8) -0.13128(19) 0.0264(11) Uani 1.0 2 d . . .
N9 N 0.2471(4) 0.2644(9) 0.3745(2) 0.0330(13) Uani 1.0 2 d . . .
N10 N 0.1088(4) 0.2441(9) 0.30438(19) 0.0299(12) Uani 1.0 2 d . . .
N11 N -0.1068(4) 0.2189(8) 0.70134(18) 0.0279(12) Uani 1.0 2 d . . .
N12 N -0.2453(4) 0.2356(8) 0.63268(18) 0.0294(12) Uani 1.0 2 d . . .
N13 N 0.8791(4) 0.3350(9) 0.1300(2) 0.0338(13) Uani 1.0 2 d . . .
N14 N 0.8100(3) 0.3334(9) 0.19926(19) 0.0293(11) Uani 1.0 2 d . . .
N15 N 0.1985(4) 0.3659(9) -0.1979(2) 0.0331(13) Uani 1.0 2 d . . .
N16 N 0.1302(3) 0.3637(9) -0.12785(18) 0.0291(12) Uani 1.0 2 d . . .
C1 C 0.6519(4) 0.0100(8) 0.3563(3) 0.0221(11) Uani 1.0 2 d . . .
C2 C 0.6042(4) 0.0160(8) 0.3979(2) 0.0167(10) Uani 1.0 2 d . . .
C3 C 0.6510(4) 0.0709(9) 0.4518(3) 0.0226(11) Uani 1.0 2 d . . .
C4 C 0.6081(4) 0.0782(8) 0.4919(2) 0.0223(11) Uani 1.0 2 d . . .
C5 C 0.5137(4) -0.0334(9) 0.3855(3) 0.0246(12) Uani 1.0 2 d . . .
C6 C 0.4712(4) -0.0254(8) 0.4257(2) 0.0211(11) Uani 1.0 2 d . . .
C7 C 0.5164(4) 0.0282(8) 0.4795(2) 0.0192(10) Uani 1.0 2 d . . .
C8 C 0.4714(4) 0.0275(8) 0.5228(2) 0.0197(11) Uani 1.0 2 d . . .
C9 C 0.5191(4) -0.0342(8) 0.5762(2) 0.0208(11) Uani 1.0 2 d . . .
C10 C 0.4770(4) -0.0456(9) 0.6164(2) 0.0222(11) Uani 1.0 2 d . . .
C11 C 0.3819(4) 0.0783(8) 0.5120(2) 0.0207(11) Uani 1.0 2 d . . .
C12 C 0.3394(4) 0.0678(9) 0.5526(2) 0.0213(11) Uani 1.0 2 d . . .
C13 C 0.3856(4) 0.0036(8) 0.6056(2) 0.0201(11) Uani 1.0 2 d . . .
C14 C 0.3402(4) -0.0212(9) 0.6472(3) 0.0262(13) Uani 1.0 2 d . . .
C15 C 0.2967(4) 0.1233(9) 0.14275(19) 0.0203(11) Uani 1.0 2 d . . .
C16 C 0.2073(4) 0.1319(9) 0.10052(19) 0.0210(11) Uani 1.0 2 d . . .
C17 C 0.2003(4) 0.1857(8) 0.04674(19) 0.0192(10) Uani 1.0 2 d . . .
C18 C 0.1174(4) 0.1904(9) 0.0066(2) 0.0227(11) Uani 1.0 2 d . . .
C19 C 0.1292(4) 0.0795(8) 0.1133(2) 0.0219(11) Uani 1.0 2 d . . .
C20 C 0.0467(4) 0.0830(9) 0.0727(2) 0.0226(11) Uani 1.0 2 d . . .
C21 C 0.0392(4) 0.1403(8) 0.01891(18) 0.0190(10) Uani 1.0 2 d . . .
C22 C -0.0495(4) 0.1383(8) -0.0243(2) 0.0205(11) Uani 1.0 2 d . . .
C23 C -0.0549(4) 0.0750(8) -0.0780(2) 0.0199(11) Uani 1.0 2 d . . .
C24 C -0.1390(4) 0.0657(8) -0.11784(19) 0.0193(10) Uani 1.0 2 d . . .
C25 C -0.1287(4) 0.1903(8) -0.0130(2) 0.0225(11) Uani 1.0 2 d . . .
C26 C -0.2107(4) 0.1792(9) -0.0532(2) 0.0235(11) Uani 1.0 2 d . . .
C27 C -0.2174(4) 0.1167(8) -0.1054(2) 0.0207(11) Uani 1.0 2 d . . .
C28 C -0.3056(4) 0.0943(8) -0.1481(2) 0.0227(11) Uani 1.0 2 d . . .
C29 C 0.1565(4) 0.2565(9) 0.3577(3) 0.0243(12) Uani 1.0 2 d . . .
C30 C 0.1096(4) 0.2626(8) 0.3998(2) 0.0223(11) Uani 1.0 2 d . . .
C31 C 0.1564(4) 0.3227(9) 0.4532(2) 0.0244(12) Uani 1.0 2 d . . .
C32 C 0.1133(4) 0.3278(8) 0.4929(2) 0.0212(11) Uani 1.0 2 d . . .
C33 C 0.0188(4) 0.2119(9) 0.3882(2) 0.0240(12) Uani 1.0 2 d . . .
C34 C -0.0229(4) 0.2173(8) 0.4275(2) 0.0217(11) Uani 1.0 2 d . . .
C35 C 0.0236(4) 0.2743(8) 0.4816(2) 0.0199(11) Uani 1.0 2 d . . .
C36 C -0.0224(4) 0.2746(8) 0.52475(19) 0.0190(11) Uani 1.0 2 d . . .
C37 C 0.0251(4) 0.2160(8) 0.5783(2) 0.0225(11) Uani 1.0 2 d . . .
C38 C -0.0169(4) 0.2049(8) 0.6187(2) 0.0222(11) Uani 1.0 2 d . . .
C39 C -0.1125(4) 0.3231(8) 0.5133(2) 0.0200(10) Uani 1.0 2 d . . .
C40 C -0.1554(4) 0.3141(8) 0.5536(2) 0.0212(11) Uani 1.0 2 d . . .
C41 C -0.1085(4) 0.2560(8) 0.6069(2) 0.0191(10) Uani 1.0 2 d . . .
C42 C -0.1549(4) 0.2379(9) 0.6487(2) 0.0244(12) Uani 1.0 2 d . . .
C43 C 0.8048(4) 0.3445(9) 0.1464(3) 0.0258(12) Uani 1.0 2 d . . .
C44 C 0.7166(4) 0.3698(8) 0.1040(2) 0.0223(11) Uani 1.0 2 d . . .
C45 C 0.7103(4) 0.4324(9) 0.0514(3) 0.0240(11) Uani 1.0 2 d . . .
C46 C 0.6285(4) 0.4439(9) 0.0111(3) 0.0257(12) Uani 1.0 2 d . . .
C47 C 0.6378(4) 0.3191(9) 0.1159(2) 0.0212(11) Uani 1.0 2 d . . .
C48 C 0.5549(4) 0.3311(8) 0.0751(2) 0.0200(10) Uani 1.0 2 d . . .
C49 C 0.5491(4) 0.3908(8) 0.0220(2) 0.0192(10) Uani 1.0 2 d . . .
C50 C 0.4602(4) 0.3909(8) -0.0211(2) 0.0215(11) Uani 1.0 2 d . . .
C51 C 0.4536(4) 0.3337(9) -0.0751(2) 0.0237(11) Uani 1.0 2 d . . .
C52 C 0.3708(4) 0.3291(9) -0.1153(2) 0.0239(11) Uani 1.0 2 d . . .
C53 C 0.3823(4) 0.4398(9) -0.0092(2) 0.0232(11) Uani 1.0 2 d . . .
C54 C 0.2994(4) 0.4354(8) -0.0488(2) 0.0206(11) Uani 1.0 2 d . . .
C55 C 0.2928(4) 0.3775(8) -0.1025(2) 0.0205(11) Uani 1.0 2 d . . .
C56 C 0.2035(4) 0.3679(8) -0.1445(2) 0.0213(11) Uani 1.0 2 d . . .
H3 H 0.7124 0.1032 0.4608 0.0271 Uiso 1.0 2 calc R . .
H4 H 0.6403 0.1168 0.5277 0.0267 Uiso 1.0 2 calc R . .
H5 H 0.4815 -0.0722 0.3497 0.0295 Uiso 1.0 2 calc R . .
H6 H 0.4097 -0.0571 0.4165 0.0253 Uiso 1.0 2 calc R . .
H9 H 0.5801 -0.0678 0.5844 0.0249 Uiso 1.0 2 calc R . .
H10 H 0.5100 -0.0871 0.6518 0.0267 Uiso 1.0 2 calc R . .
H11 H 0.3493 0.1207 0.4767 0.0249 Uiso 1.0 2 calc R . .
H12 H 0.2787 0.1043 0.5444 0.0256 Uiso 1.0 2 calc R . .
H17 H 0.2526 0.2191 0.0378 0.0231 Uiso 1.0 2 calc R . .
H18 H 0.1138 0.2277 -0.0294 0.0273 Uiso 1.0 2 calc R . .
H19 H 0.1329 0.0420 0.1492 0.0263 Uiso 1.0 2 calc R . .
H20 H -0.0055 0.0464 0.0814 0.0272 Uiso 1.0 2 calc R . .
H23 H -0.0025 0.0399 -0.0866 0.0239 Uiso 1.0 2 calc R . .
H24 H -0.1431 0.0245 -0.1535 0.0232 Uiso 1.0 2 calc R . .
H25 H -0.1259 0.2331 0.0223 0.0270 Uiso 1.0 2 calc R . .
H26 H -0.2633 0.2150 -0.0449 0.0282 Uiso 1.0 2 calc R . .
H31 H 0.2171 0.3594 0.4617 0.0293 Uiso 1.0 2 calc R . .
H32 H 0.1452 0.3684 0.5286 0.0255 Uiso 1.0 2 calc R . .
H33 H -0.0137 0.1736 0.3524 0.0288 Uiso 1.0 2 calc R . .
H34 H -0.0839 0.1824 0.4187 0.0261 Uiso 1.0 2 calc R . .
H37 H 0.0864 0.1838 0.5868 0.0270 Uiso 1.0 2 calc R . .
H38 H 0.0155 0.1634 0.6541 0.0266 Uiso 1.0 2 calc R . .
H39 H -0.1450 0.3628 0.4776 0.0240 Uiso 1.0 2 calc R . .
H40 H -0.2165 0.3475 0.5450 0.0254 Uiso 1.0 2 calc R . .
H45 H 0.7630 0.4675 0.0432 0.0288 Uiso 1.0 2 calc R . .
H46 H 0.6260 0.4879 -0.0240 0.0308 Uiso 1.0 2 calc R . .
H47 H 0.6407 0.2771 0.1513 0.0254 Uiso 1.0 2 calc R . .
H48 H 0.5020 0.2985 0.0834 0.0240 Uiso 1.0 2 calc R . .
H51 H 0.5058 0.2984 -0.0838 0.0285 Uiso 1.0 2 calc R . .
H52 H 0.3671 0.2933 -0.1513 0.0287 Uiso 1.0 2 calc R . .
H53 H 0.3860 0.4768 0.0268 0.0278 Uiso 1.0 2 calc R . .
H54 H 0.2474 0.4712 -0.0400 0.0247 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.0847(19) yes . .
S1 N1 1.644(6) yes . .
S2 N2 1.645(6) yes . .
S3 S4 2.0859(19) yes . .
S3 N3 1.637(6) yes . .
S4 N4 1.620(6) yes . .
S5 S6 2.083(3) yes . .
S5 N5 1.635(4) yes . .
S6 N6 1.635(5) yes . .
S7 S8 2.089(3) yes . .
S7 N7 1.628(5) yes . .
S8 N8 1.619(4) yes . .
S9 S10 2.081(2) yes . .
S9 N9 1.631(6) yes . .
S10 N10 1.632(6) yes . .
S11 S12 2.080(2) yes . .
S11 N11 1.640(6) yes . .
S12 N12 1.628(6) yes . .
S13 S14 2.079(3) yes . .
S13 N13 1.624(5) yes . .
S14 N14 1.641(5) yes . .
S15 S16 2.076(3) yes . .
S15 N15 1.632(5) yes . .
S16 N16 1.637(5) yes . .
N1 C1 1.337(7) yes . .
N2 C1 1.334(7) yes . .
N3 C14 1.339(7) yes . .
N4 C14 1.343(8) yes . .
N5 C15 1.326(8) yes . .
N6 C15 1.341(7) yes . .
N7 C28 1.336(8) yes . .
N8 C28 1.344(8) yes . .
N9 C29 1.344(8) yes . .
N10 C29 1.340(7) yes . .
N11 C42 1.332(7) yes . .
N12 C42 1.340(8) yes . .
N13 C43 1.345(9) yes . .
N14 C43 1.329(8) yes . .
N15 C56 1.341(8) yes . .
N16 C56 1.333(8) yes . .
C1 C2 1.469(9) yes . .
C2 C3 1.403(7) yes . .
C2 C5 1.391(8) yes . .
C3 C4 1.380(9) yes . .
C4 C7 1.411(8) yes . .
C5 C6 1.381(9) yes . .
C6 C7 1.392(7) yes . .
C7 C8 1.476(9) yes . .
C8 C9 1.410(7) yes . .
C8 C11 1.385(8) yes . .
C9 C10 1.376(9) yes . .
C10 C13 1.409(8) yes . .
C11 C12 1.389(9) yes . .
C12 C13 1.401(7) yes . .
C13 C14 1.454(9) yes . .
C15 C16 1.480(7) yes . .
C16 C17 1.397(8) yes . .
C16 C19 1.400(8) yes . .
C17 C18 1.383(7) yes . .
C18 C21 1.393(9) yes . .
C19 C20 1.383(7) yes . .
C20 C21 1.404(8) yes . .
C21 C22 1.483(7) yes . .
C22 C23 1.420(8) yes . .
C22 C25 1.398(9) yes . .
C23 C24 1.393(7) yes . .
C24 C27 1.399(8) yes . .
C25 C26 1.375(7) yes . .
C26 C27 1.378(8) yes . .
C27 C28 1.478(7) yes . .
C29 C30 1.472(9) yes . .
C30 C31 1.401(7) yes . .
C30 C33 1.400(9) yes . .
C31 C32 1.376(9) yes . .
C32 C35 1.390(8) yes . .
C33 C34 1.352(9) yes . .
C34 C35 1.410(7) yes . .
C35 C36 1.483(9) yes . .
C36 C37 1.406(7) yes . .
C36 C39 1.387(8) yes . .
C37 C38 1.378(9) yes . .
C38 C41 1.412(8) yes . .
C39 C40 1.387(9) yes . .
C40 C41 1.396(7) yes . .
C41 C42 1.464(9) yes . .
C43 C44 1.477(7) yes . .
C44 C45 1.390(8) yes . .
C44 C47 1.398(9) yes . .
C45 C46 1.374(7) yes . .
C46 C49 1.399(9) yes . .
C47 C48 1.392(7) yes . .
C48 C49 1.398(8) yes . .
C49 C50 1.481(7) yes . .
C50 C51 1.410(8) yes . .
C50 C53 1.382(9) yes . .
C51 C52 1.382(7) yes . .
C52 C55 1.393(9) yes . .
C53 C54 1.377(7) yes . .
C54 C55 1.403(8) yes . .
C55 C56 1.477(7) yes . .
C3 H3 0.940 no . .
C4 H4 0.940 no . .
C5 H5 0.940 no . .
C6 H6 0.940 no . .
C9 H9 0.940 no . .
C10 H10 0.940 no . .
C11 H11 0.940 no . .
C12 H12 0.940 no . .
C17 H17 0.940 no . .
C18 H18 0.940 no . .
C19 H19 0.940 no . .
C20 H20 0.940 no . .
C23 H23 0.940 no . .
C24 H24 0.940 no . .
C25 H25 0.940 no . .
C26 H26 0.940 no . .
C31 H31 0.940 no . .
C32 H32 0.940 no . .
C33 H33 0.940 no . .
C34 H34 0.940 no . .
C37 H37 0.940 no . .
C38 H38 0.940 no . .
C39 H39 0.940 no . .
C40 H40 0.940 no . .
C45 H45 0.940 no . .
C46 H46 0.940 no . .
C47 H47 0.940 no . .
C48 H48 0.940 no . .
C51 H51 0.940 no . .
C52 H52 0.940 no . .
C53 H53 0.940 no . .
C54 H54 0.940 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.58(17) yes . . .
S1 S2 N2 94.55(17) yes . . .
S4 S3 N3 94.21(17) yes . . .
S3 S4 N4 94.68(18) yes . . .
S6 S5 N5 94.4(2) yes . . .
S5 S6 N6 94.25(19) yes . . .
S8 S7 N7 94.3(2) yes . . .
S7 S8 N8 94.6(2) yes . . .
S10 S9 N9 94.96(18) yes . . .
S9 S10 N10 94.40(18) yes . . .
S12 S11 N11 93.87(17) yes . . .
S11 S12 N12 94.95(18) yes . . .
S14 S13 N13 94.8(3) yes . . .
S13 S14 N14 94.1(2) yes . . .
S16 S15 N15 94.6(3) yes . . .
S15 S16 N16 94.7(2) yes . . .
S1 N1 C1 113.9(4) yes . . .
S2 N2 C1 114.0(4) yes . . .
S3 N3 C14 114.7(5) yes . . .
S4 N4 C14 115.0(4) yes . . .
S5 N5 C15 114.9(4) yes . . .
S6 N6 C15 114.7(4) yes . . .
S7 N7 C28 114.6(5) yes . . .
S8 N8 C28 114.6(4) yes . . .
S9 N9 C29 114.1(4) yes . . .
S10 N10 C29 114.6(5) yes . . .
S11 N11 C42 115.1(5) yes . . .
S12 N12 C42 114.6(4) yes . . .
S13 N13 C43 114.8(4) yes . . .
S14 N14 C43 115.0(5) yes . . .
S15 N15 C56 114.3(5) yes . . .
S16 N16 C56 114.2(4) yes . . .
N1 C1 N2 122.9(6) yes . . .
N1 C1 C2 118.4(5) yes . . .
N2 C1 C2 118.7(5) yes . . .
C1 C2 C3 119.3(5) yes . . .
C1 C2 C5 121.8(5) yes . . .
C3 C2 C5 118.9(6) yes . . .
C2 C3 C4 120.8(5) yes . . .
C3 C4 C7 120.5(5) yes . . .
C2 C5 C6 120.0(5) yes . . .
C5 C6 C7 122.0(5) yes . . .
C4 C7 C6 117.8(6) yes . . .
C4 C7 C8 120.7(5) yes . . .
C6 C7 C8 121.5(5) yes . . .
C7 C8 C9 119.7(5) yes . . .
C7 C8 C11 121.9(5) yes . . .
C9 C8 C11 118.4(6) yes . . .
C8 C9 C10 120.7(5) yes . . .
C9 C10 C13 121.3(5) yes . . .
C8 C11 C12 121.1(5) yes . . .
C11 C12 C13 121.0(5) yes . . .
C10 C13 C12 117.6(6) yes . . .
C10 C13 C14 120.8(5) yes . . .
C12 C13 C14 121.5(5) yes . . .
N3 C14 N4 121.3(6) yes . . .
N3 C14 C13 120.1(5) yes . . .
N4 C14 C13 118.6(5) yes . . .
N5 C15 N6 121.8(5) yes . . .
N5 C15 C16 118.9(5) yes . . .
N6 C15 C16 119.3(5) yes . . .
C15 C16 C17 120.1(5) yes . . .
C15 C16 C19 120.7(5) yes . . .
C17 C16 C19 119.2(4) yes . . .
C16 C17 C18 120.7(6) yes . . .
C17 C18 C21 120.5(5) yes . . .
C16 C19 C20 119.7(5) yes . . .
C19 C20 C21 121.2(6) yes . . .
C18 C21 C20 118.6(5) yes . . .
C18 C21 C22 120.9(5) yes . . .
C20 C21 C22 120.4(5) yes . . .
C21 C22 C23 119.3(5) yes . . .
C21 C22 C25 121.6(5) yes . . .
C23 C22 C25 119.1(5) yes . . .
C22 C23 C24 119.1(5) yes . . .
C23 C24 C27 120.9(5) yes . . .
C22 C25 C26 120.4(5) yes . . .
C25 C26 C27 121.4(6) yes . . .
C24 C27 C26 119.2(5) yes . . .
C24 C27 C28 119.0(5) yes . . .
C26 C27 C28 121.8(6) yes . . .
N7 C28 N8 121.8(5) yes . . .
N7 C28 C27 120.7(6) yes . . .
N8 C28 C27 117.5(5) yes . . .
N9 C29 N10 122.0(6) yes . . .
N9 C29 C30 118.1(5) yes . . .
N10 C29 C30 119.9(5) yes . . .
C29 C30 C31 119.5(5) yes . . .
C29 C30 C33 121.9(5) yes . . .
C31 C30 C33 118.6(6) yes . . .
C30 C31 C32 119.9(5) yes . . .
C31 C32 C35 121.5(5) yes . . .
C30 C33 C34 121.0(5) yes . . .
C33 C34 C35 121.0(6) yes . . .
C32 C35 C34 117.9(6) yes . . .
C32 C35 C36 121.7(5) yes . . .
C34 C35 C36 120.5(5) yes . . .
C35 C36 C37 119.5(5) yes . . .
C35 C36 C39 121.9(5) yes . . .
C37 C36 C39 118.6(6) yes . . .
C36 C37 C38 121.0(6) yes . . .
C37 C38 C41 120.2(5) yes . . .
C36 C39 C40 121.0(5) yes . . .
C39 C40 C41 120.6(5) yes . . .
C38 C41 C40 118.7(6) yes . . .
C38 C41 C42 120.7(5) yes . . .
C40 C41 C42 120.5(5) yes . . .
N11 C42 N12 121.5(6) yes . . .
N11 C42 C41 119.5(5) yes . . .
N12 C42 C41 118.9(5) yes . . .
N13 C43 N14 121.4(5) yes . . .
N13 C43 C44 118.2(5) yes . . .
N14 C43 C44 120.4(6) yes . . .
C43 C44 C45 121.6(6) yes . . .
C43 C44 C47 119.4(5) yes . . .
C45 C44 C47 118.9(5) yes . . .
C44 C45 C46 121.3(6) yes . . .
C45 C46 C49 120.6(6) yes . . .
C44 C47 C48 119.8(5) yes . . .
C47 C48 C49 121.1(6) yes . . .
C46 C49 C48 118.2(5) yes . . .
C46 C49 C50 122.3(5) yes . . .
C48 C49 C50 119.4(5) yes . . .
C49 C50 C51 120.0(6) yes . . .
C49 C50 C53 121.3(5) yes . . .
C51 C50 C53 118.7(5) yes . . .
C50 C51 C52 120.4(6) yes . . .
C51 C52 C55 120.2(6) yes . . .
C50 C53 C54 121.4(6) yes . . .
C53 C54 C55 120.0(6) yes . . .
C52 C55 C54 119.3(5) yes . . .
C52 C55 C56 120.9(5) yes . . .
C54 C55 C56 119.8(6) yes . . .
N15 C56 N16 122.2(5) yes . . .
N15 C56 C55 119.3(6) yes . . .
N16 C56 C55 118.5(5) yes . . .
C2 C3 H3 119.630 no . . .
C4 C3 H3 119.593 no . . .
C3 C4 H4 119.743 no . . .
C7 C4 H4 119.728 no . . .
C2 C5 H5 119.991 no . . .
C6 C5 H5 119.992 no . . .
C5 C6 H6 118.990 no . . .
C7 C6 H6 119.006 no . . .
C8 C9 H9 119.669 no . . .
C10 C9 H9 119.673 no . . .
C9 C10 H10 119.373 no . . .
C13 C10 H10 119.351 no . . .
C8 C11 H11 119.438 no . . .
C12 C11 H11 119.440 no . . .
C11 C12 H12 119.513 no . . .
C13 C12 H12 119.505 no . . .
C16 C17 H17 119.621 no . . .
C18 C17 H17 119.631 no . . .
C17 C18 H18 119.739 no . . .
C21 C18 H18 119.730 no . . .
C16 C19 H19 120.141 no . . .
C20 C19 H19 120.149 no . . .
C19 C20 H20 119.384 no . . .
C21 C20 H20 119.377 no . . .
C22 C23 H23 120.466 no . . .
C24 C23 H23 120.452 no . . .
C23 C24 H24 119.572 no . . .
C27 C24 H24 119.567 no . . .
C22 C25 H25 119.790 no . . .
C26 C25 H25 119.781 no . . .
C25 C26 H26 119.305 no . . .
C27 C26 H26 119.308 no . . .
C30 C31 H31 120.035 no . . .
C32 C31 H31 120.064 no . . .
C31 C32 H32 119.256 no . . .
C35 C32 H32 119.236 no . . .
C30 C33 H33 119.480 no . . .
C34 C33 H33 119.470 no . . .
C33 C34 H34 119.493 no . . .
C35 C34 H34 119.461 no . . .
C36 C37 H37 119.508 no . . .
C38 C37 H37 119.522 no . . .
C37 C38 H38 119.915 no . . .
C41 C38 H38 119.918 no . . .
C36 C39 H39 119.500 no . . .
C40 C39 H39 119.505 no . . .
C39 C40 H40 119.713 no . . .
C41 C40 H40 119.714 no . . .
C44 C45 H45 119.322 no . . .
C46 C45 H45 119.339 no . . .
C45 C46 H46 119.684 no . . .
C49 C46 H46 119.695 no . . .
C44 C47 H47 120.122 no . . .
C48 C47 H47 120.119 no . . .
C47 C48 H48 119.423 no . . .
C49 C48 H48 119.435 no . . .
C50 C51 H51 119.791 no . . .
C52 C51 H51 119.769 no . . .
C51 C52 H52 119.884 no . . .
C55 C52 H52 119.894 no . . .
C50 C53 H53 119.317 no . . .
C54 C53 H53 119.327 no . . .
C53 C54 H54 120.007 no . . .
C55 C54 H54 120.034 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 -0.3(4) no . . . .
N1 S1 S2 N2 0.5(3) no . . . .
S1 S2 N2 C1 -0.6(4) no . . . .
S4 S3 N3 C14 -0.5(4) no . . . .
N3 S3 S4 N4 0.4(3) no . . . .
S3 S4 N4 C14 -0.2(4) no . . . .
S6 S5 N5 C15 0.4(4) no . . . .
N5 S5 S6 N6 -1.2(3) no . . . .
S5 S6 N6 C15 1.9(4) no . . . .
S8 S7 N7 C28 -0.5(4) no . . . .
N7 S7 S8 N8 -0.3(3) no . . . .
S7 S8 N8 C28 1.1(4) no . . . .
S10 S9 N9 C29 0.1(5) no . . . .
N9 S9 S10 N10 0.3(3) no . . . .
S9 S10 N10 C29 -0.6(5) no . . . .
S12 S11 N11 C42 -1.1(4) no . . . .
N11 S11 S12 N12 0.9(3) no . . . .
S11 S12 N12 C42 -0.7(4) no . . . .
S14 S13 N13 C43 0.8(5) no . . . .
N13 S13 S14 N14 -0.8(3) no . . . .
S13 S14 N14 C43 0.7(5) no . . . .
S16 S15 N15 C56 2.3(5) no . . . .
N15 S15 S16 N16 -1.9(3) no . . . .
S15 S16 N16 C56 1.1(4) no . . . .
S1 N1 C1 N2 -0.1(8) no . . . .
S1 N1 C1 C2 178.9(4) no . . . .
S2 N2 C1 N1 0.5(8) no . . . .
S2 N2 C1 C2 -178.4(4) no . . . .
S3 N3 C14 N4 0.4(8) no . . . .
S3 N3 C14 C13 -179.6(4) no . . . .
S4 N4 C14 N3 -0.1(8) no . . . .
S4 N4 C14 C13 179.9(4) no . . . .
S5 N5 C15 N6 0.9(8) no . . . .
S5 N5 C15 C16 178.8(4) no . . . .
S6 N6 C15 N5 -2.1(8) no . . . .
S6 N6 C15 C16 -180.0(4) no . . . .
S7 N7 C28 N8 1.4(8) no . . . .
S7 N7 C28 C27 179.8(4) no . . . .
S8 N8 C28 N7 -1.7(8) no . . . .
S8 N8 C28 C27 179.8(4) no . . . .
S9 N9 C29 N10 -0.5(8) no . . . .
S9 N9 C29 C30 179.8(4) no . . . .
S10 N10 C29 N9 0.8(8) no . . . .
S10 N10 C29 C30 -179.5(4) no . . . .
S11 N11 C42 N12 0.9(8) no . . . .
S11 N11 C42 C41 -177.3(4) no . . . .
S12 N12 C42 N11 0.1(8) no . . . .
S12 N12 C42 C41 178.2(4) no . . . .
S13 N13 C43 N14 -0.5(9) no . . . .
S13 N13 C43 C44 178.9(4) no . . . .
S14 N14 C43 N13 -0.3(9) no . . . .
S14 N14 C43 C44 -179.7(4) no . . . .
S15 N15 C56 N16 -2.1(8) no . . . .
S15 N15 C56 C55 178.7(4) no . . . .
S16 N16 C56 N15 0.3(8) no . . . .
S16 N16 C56 C55 179.5(4) no . . . .
N1 C1 C2 C3 18.0(8) no . . . .
N1 C1 C2 C5 -161.4(5) no . . . .
N2 C1 C2 C3 -163.0(5) no . . . .
N2 C1 C2 C5 17.7(8) no . . . .
C1 C2 C3 C4 179.9(5) no . . . .
C1 C2 C5 C6 -179.8(5) no . . . .
C3 C2 C5 C6 0.9(8) no . . . .
C5 C2 C3 C4 -0.7(8) no . . . .
C2 C3 C4 C7 0.8(9) no . . . .
C3 C4 C7 C6 -0.9(8) no . . . .
C3 C4 C7 C8 177.2(5) no . . . .
C2 C5 C6 C7 -1.1(8) no . . . .
C5 C6 C7 C4 1.1(8) no . . . .
C5 C6 C7 C8 -177.0(5) no . . . .
C4 C7 C8 C9 -37.9(8) no . . . .
C4 C7 C8 C11 144.9(5) no . . . .
C6 C7 C8 C9 140.1(5) no . . . .
C6 C7 C8 C11 -37.1(8) no . . . .
C7 C8 C9 C10 -176.5(5) no . . . .
C7 C8 C11 C12 176.7(5) no . . . .
C9 C8 C11 C12 -0.5(8) no . . . .
C11 C8 C9 C10 0.8(8) no . . . .
C8 C9 C10 C13 -0.0(8) no . . . .
C9 C10 C13 C12 -1.1(8) no . . . .
C9 C10 C13 C14 175.7(5) no . . . .
C8 C11 C12 C13 -0.6(9) no . . . .
C11 C12 C13 C10 1.4(8) no . . . .
C11 C12 C13 C14 -175.4(5) no . . . .
C10 C13 C14 N3 20.3(9) no . . . .
C10 C13 C14 N4 -159.7(5) no . . . .
C12 C13 C14 N3 -163.1(5) no . . . .
C12 C13 C14 N4 16.9(9) no . . . .
N5 C15 C16 C17 -15.8(8) no . . . .
N5 C15 C16 C19 161.7(5) no . . . .
N6 C15 C16 C17 162.2(5) no . . . .
N6 C15 C16 C19 -20.3(8) no . . . .
C15 C16 C17 C18 178.6(5) no . . . .
C15 C16 C19 C20 -178.0(5) no . . . .
C17 C16 C19 C20 -0.5(8) no . . . .
C19 C16 C17 C18 1.0(8) no . . . .
C16 C17 C18 C21 -0.4(9) no . . . .
C17 C18 C21 C20 -0.8(8) no . . . .
C17 C18 C21 C22 -177.8(5) no . . . .
C16 C19 C20 C21 -0.7(9) no . . . .
C19 C20 C21 C18 1.3(9) no . . . .
C19 C20 C21 C22 178.3(5) no . . . .
C18 C21 C22 C23 38.2(8) no . . . .
C18 C21 C22 C25 -144.4(6) no . . . .
C20 C21 C22 C23 -138.8(6) no . . . .
C20 C21 C22 C25 38.7(8) no . . . .
C21 C22 C23 C24 177.2(5) no . . . .
C21 C22 C25 C26 -177.1(5) no . . . .
C23 C22 C25 C26 0.4(8) no . . . .
C25 C22 C23 C24 -0.3(8) no . . . .
C22 C23 C24 C27 -0.3(8) no . . . .
C23 C24 C27 C26 0.9(8) no . . . .
C23 C24 C27 C28 -176.5(5) no . . . .
C22 C25 C26 C27 0.2(9) no . . . .
C25 C26 C27 C24 -0.8(9) no . . . .
C25 C26 C27 C28 176.6(5) no . . . .
C24 C27 C28 N7 -18.7(8) no . . . .
C24 C27 C28 N8 159.8(5) no . . . .
C26 C27 C28 N7 164.0(5) no . . . .
C26 C27 C28 N8 -17.6(8) no . . . .
N9 C29 C30 C31 15.9(9) no . . . .
N9 C29 C30 C33 -164.8(5) no . . . .
N10 C29 C30 C31 -163.8(5) no . . . .
N10 C29 C30 C33 15.5(9) no . . . .
C29 C30 C31 C32 -179.6(5) no . . . .
C29 C30 C33 C34 179.5(5) no . . . .
C31 C30 C33 C34 -1.2(9) no . . . .
C33 C30 C31 C32 1.1(9) no . . . .
C30 C31 C32 C35 0.0(9) no . . . .
C31 C32 C35 C34 -1.1(8) no . . . .
C31 C32 C35 C36 178.3(5) no . . . .
C30 C33 C34 C35 0.1(9) no . . . .
C33 C34 C35 C32 1.0(8) no . . . .
C33 C34 C35 C36 -178.4(5) no . . . .
C32 C35 C36 C37 -39.0(8) no . . . .
C32 C35 C36 C39 144.0(5) no . . . .
C34 C35 C36 C37 140.4(5) no . . . .
C34 C35 C36 C39 -36.6(8) no . . . .
C35 C36 C37 C38 -176.5(5) no . . . .
C35 C36 C39 C40 176.9(5) no . . . .
C37 C36 C39 C40 -0.1(8) no . . . .
C39 C36 C37 C38 0.6(8) no . . . .
C36 C37 C38 C41 -1.1(8) no . . . .
C37 C38 C41 C40 1.1(8) no . . . .
C37 C38 C41 C42 177.5(5) no . . . .
C36 C39 C40 C41 0.1(8) no . . . .
C39 C40 C41 C38 -0.6(8) no . . . .
C39 C40 C41 C42 -177.0(5) no . . . .
C38 C41 C42 N11 16.9(8) no . . . .
C38 C41 C42 N12 -161.3(5) no . . . .
C40 C41 C42 N11 -166.7(5) no . . . .
C40 C41 C42 N12 15.1(8) no . . . .
N13 C43 C44 C45 -17.3(9) no . . . .
N13 C43 C44 C47 158.8(6) no . . . .
N14 C43 C44 C45 162.1(6) no . . . .
N14 C43 C44 C47 -21.8(9) no . . . .
C43 C44 C45 C46 175.7(5) no . . . .
C43 C44 C47 C48 -175.9(5) no . . . .
C45 C44 C47 C48 0.3(9) no . . . .
C47 C44 C45 C46 -0.4(9) no . . . .
C44 C45 C46 C49 -0.7(9) no . . . .
C45 C46 C49 C48 1.8(9) no . . . .
C45 C46 C49 C50 -176.5(5) no . . . .
C44 C47 C48 C49 0.9(9) no . . . .
C47 C48 C49 C46 -1.9(8) no . . . .
C47 C48 C49 C50 176.4(5) no . . . .
C46 C49 C50 C51 38.3(8) no . . . .
C46 C49 C50 C53 -144.1(6) no . . . .
C48 C49 C50 C51 -139.9(5) no . . . .
C48 C49 C50 C53 37.7(8) no . . . .
C49 C50 C51 C52 178.5(5) no . . . .
C49 C50 C53 C54 -178.4(5) no . . . .
C51 C50 C53 C54 -0.7(9) no . . . .
C53 C50 C51 C52 0.8(9) no . . . .
C50 C51 C52 C55 -1.3(9) no . . . .
C51 C52 C55 C54 1.6(9) no . . . .
C51 C52 C55 C56 -178.1(5) no . . . .
C50 C53 C54 C55 1.1(9) no . . . .
C53 C54 C55 C52 -1.5(8) no . . . .
C53 C54 C55 C56 178.3(5) no . . . .
C52 C55 C56 N15 -19.4(8) no . . . .
C52 C55 C56 N16 161.5(5) no . . . .
C54 C55 C56 N15 160.9(5) no . . . .
C54 C55 C56 N16 -18.3(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.819(9) no . .
N2 C5 2.864(9) no . .
N3 C10 2.877(9) no . .
N4 C12 2.850(9) no . .
N5 C17 2.841(6) no . .
N6 C19 2.882(6) no . .
N7 C24 2.864(6) no . .
N8 C26 2.849(7) no . .
N9 C31 2.813(9) no . .
N10 C33 2.898(9) no . .
N11 C38 2.865(9) no . .
N12 C40 2.838(9) no . .
N13 C45 2.864(7) no . .
N14 C47 2.872(6) no . .
N15 C52 2.876(7) no . .
N16 C54 2.835(7) no . .
C2 C7 2.815(9) no . .
C3 C6 2.760(8) no . .
C4 C5 2.782(7) no . .
C4 C9 3.001(9) no . .
C6 C11 3.031(9) no . .
C8 C13 2.826(9) no . .
C9 C12 2.773(8) no . .
C10 C11 2.769(7) no . .
C16 C21 2.805(6) no . .
C17 C20 2.767(9) no . .
C18 C19 2.788(8) no . .
C18 C23 3.002(7) no . .
C20 C25 3.032(7) no . .
C22 C27 2.801(7) no . .
C23 C26 2.785(9) no . .
C24 C25 2.777(8) no . .
C30 C35 2.801(9) no . .
C31 C34 2.769(8) no . .
C32 C33 2.758(7) no . .
C32 C37 3.013(9) no . .
C34 C39 3.025(9) no . .
C36 C41 2.811(9) no . .
C37 C40 2.774(8) no . .
C38 C39 2.779(7) no . .
C44 C49 2.809(7) no . .
C45 C48 2.760(9) no . .
C46 C47 2.780(9) no . .
C46 C51 3.038(7) no . .
C48 C53 2.988(7) no . .
C50 C55 2.797(7) no . .
C51 C54 2.775(9) no . .
C52 C53 2.773(8) no . .
S1 S4 3.197(3) no . 2_656
S1 S15 3.346(3) no . 2_645
S1 N15 3.397(6) no . 2_645
S2 S3 3.161(3) no . 2_656
S2 S5 3.3136(19) no . .
S2 N15 3.166(6) no . 2_645
S3 S2 3.161(3) no . 2_646
S3 S8 3.247(2) no . 1_656
S3 N2 3.558(6) no . 2_646
S3 N14 3.053(6) no . 2_646
S3 C47 3.588(6) no . 2_646
S4 S1 3.197(3) no . 2_646
S4 S14 3.236(3) no . 2_646
S4 N1 3.598(6) no . 2_646
S4 N14 3.249(6) no . 2_646
S5 S2 3.3136(19) no . .
S5 S8 3.184(3) no . 2_555
S5 N2 3.390(5) no . .
S6 S7 3.156(3) no . 2_555
S6 S9 3.346(3) no . .
S6 N2 3.135(5) no . .
S7 S6 3.156(3) no . 2_545
S7 S12 3.280(3) no . 1_554
S7 N3 3.062(5) no . 1_454
S7 N6 3.558(6) no . 2_545
S7 C10 3.551(5) no . 1_454
S8 S3 3.247(2) no . 1_454
S8 S5 3.184(3) no . 2_545
S8 N3 3.230(5) no . 1_454
S9 S6 3.346(3) no . .
S9 S12 3.240(4) no . 2_556
S9 N6 3.459(5) no . .
S9 C9 3.574(5) no . 2_656
S10 S11 3.243(4) no . 2_556
S10 S13 3.192(2) no . 1_455
S10 N6 3.138(6) no . .
S11 S10 3.243(4) no . 2_546
S11 S16 3.373(3) no . 1_556
S11 N7 3.094(6) no . 1_556
S11 C24 3.534(6) no . 1_556
S12 S7 3.280(3) no . 1_556
S12 S9 3.240(4) no . 2_546
S12 N7 3.226(6) no . 1_556
S13 S10 3.192(2) no . 1_655
S13 S16 3.261(4) no . 2_645
S13 N10 3.281(5) no . 1_655
S14 S4 3.236(3) no . 2_656
S14 S15 3.261(4) no . 2_645
S14 N10 3.024(5) no . 1_655
S14 N15 3.599(7) no . 2_645
S15 S1 3.346(3) no . 2_655
S15 S14 3.261(4) no . 2_655
S15 N11 3.197(5) no . 1_554
S16 S11 3.373(3) no . 1_554
S16 S13 3.261(4) no . 2_655
S16 N11 3.342(5) no . 1_554
N1 S4 3.598(6) no . 2_656
N1 N4 3.324(8) no . 2_656
N1 C14 3.589(8) no . 2_656
N2 S3 3.558(6) no . 2_656
N2 S5 3.390(5) no . .
N2 S6 3.135(5) no . .
N2 N3 3.282(8) no . 2_656
N3 S7 3.062(5) no . 1_656
N3 S8 3.230(5) no . 1_656
N3 N2 3.282(8) no . 2_646
N3 C1 3.528(8) no . 2_646
N4 N1 3.324(8) no . 2_646
N5 N8 3.319(8) no . 2_555
N6 S7 3.558(6) no . 2_555
N6 S9 3.459(5) no . .
N6 S10 3.138(6) no . .
N6 N7 3.261(8) no . 2_555
N7 S11 3.094(6) no . 1_554
N7 S12 3.226(6) no . 1_554
N7 N6 3.261(8) no . 2_545
N7 C15 3.548(8) no . 2_545
N8 N5 3.319(8) no . 2_545
N9 N12 3.372(9) no . 2_556
N10 S13 3.281(5) no . 1_455
N10 S14 3.024(5) no . 1_455
N10 N11 3.396(9) no . 2_556
N11 S15 3.197(5) no . 1_556
N11 S16 3.342(5) no . 1_556
N11 N10 3.396(9) no . 2_546
N12 N9 3.372(9) no . 2_546
N13 N16 3.371(9) no . 2_645
N14 S3 3.053(6) no . 2_656
N14 S4 3.249(6) no . 2_656
N14 N15 3.343(9) no . 2_645
N14 C56 3.590(9) no . 2_645
N15 S1 3.397(6) no . 2_655
N15 S2 3.166(6) no . 2_655
N15 S14 3.599(7) no . 2_655
N15 N14 3.343(9) no . 2_655
N16 N13 3.371(9) no . 2_655
C1 N3 3.528(8) no . 2_656
C1 C14 3.354(9) no . 2_656
C2 C10 3.356(8) no . 2_656
C2 C12 3.457(8) no . 2_646
C2 C13 3.491(8) no . 2_656
C3 C10 3.522(8) no . 2_656
C3 C12 3.557(9) no . 2_656
C3 C13 3.395(8) no . 2_656
C4 C8 3.421(8) no . 2_656
C4 C9 3.538(8) no . 2_656
C4 C11 3.578(8) no . 2_646
C4 C11 3.580(8) no . 2_656
C5 C10 3.490(9) no . 2_656
C6 C8 3.467(8) no . 2_646
C6 C9 3.515(8) no . 2_656
C7 C8 3.585(8) no . 2_646
C7 C8 3.574(8) no . 2_656
C7 C9 3.409(8) no . 2_656
C7 C11 3.561(8) no . 2_646
C8 C4 3.421(8) no . 2_646
C8 C6 3.467(8) no . 2_656
C8 C7 3.574(8) no . 2_646
C8 C7 3.585(8) no . 2_656
C9 S9 3.574(5) no . 2_646
C9 C4 3.538(8) no . 2_646
C9 C6 3.515(8) no . 2_646
C9 C7 3.409(8) no . 2_646
C10 S7 3.551(5) no . 1_656
C10 C2 3.356(8) no . 2_646
C10 C3 3.522(8) no . 2_646
C10 C5 3.490(9) no . 2_646
C11 C4 3.580(8) no . 2_646
C11 C4 3.578(8) no . 2_656
C11 C7 3.561(8) no . 2_656
C12 C2 3.457(8) no . 2_656
C12 C3 3.557(9) no . 2_646
C13 C2 3.491(8) no . 2_646
C13 C3 3.395(8) no . 2_646
C14 N1 3.589(8) no . 2_646
C14 C1 3.354(9) no . 2_646
C15 N7 3.548(8) no . 2_555
C15 C28 3.370(9) no . 2_555
C16 C24 3.349(8) no . 2_555
C16 C26 3.459(9) no . 2_545
C16 C27 3.469(8) no . 2_555
C17 C24 3.553(8) no . 2_555
C17 C26 3.532(8) no . 2_555
C17 C27 3.400(8) no . 2_555
C18 C22 3.443(9) no . 2_555
C18 C23 3.591(9) no . 2_555
C18 C25 3.580(9) no . 2_545
C18 C25 3.578(9) no . 2_555
C19 C24 3.478(8) no . 2_555
C20 C22 3.415(9) no . 2_545
C20 C23 3.519(9) no . 2_555
C21 C22 3.592(8) no . 2_545
C21 C22 3.563(8) no . 2_555
C21 C23 3.429(8) no . 2_555
C21 C25 3.526(8) no . 2_545
C22 C18 3.443(9) no . 2_545
C22 C20 3.415(9) no . 2_555
C22 C21 3.563(8) no . 2_545
C22 C21 3.592(8) no . 2_555
C23 C18 3.591(9) no . 2_545
C23 C20 3.519(9) no . 2_545
C23 C21 3.429(8) no . 2_545
C24 S11 3.534(6) no . 1_554
C24 C16 3.349(8) no . 2_545
C24 C17 3.553(8) no . 2_545
C24 C19 3.478(8) no . 2_545
C25 C18 3.578(9) no . 2_545
C25 C18 3.580(9) no . 2_555
C25 C21 3.526(8) no . 2_555
C26 C16 3.459(9) no . 2_555
C26 C17 3.532(8) no . 2_545
C27 C16 3.469(8) no . 2_545
C27 C17 3.400(8) no . 2_545
C28 C15 3.370(9) no . 2_545
C29 C42 3.444(9) no . 2_556
C30 C38 3.447(8) no . 2_556
C30 C40 3.417(8) no . 2_546
C30 C41 3.529(8) no . 2_556
C31 C40 3.516(9) no . 2_556
C31 C41 3.434(8) no . 2_556
C32 C36 3.466(8) no . 2_556
C32 C39 3.543(8) no . 2_556
C33 C38 3.527(9) no . 2_556
C33 C40 3.590(8) no . 2_546
C33 C41 3.532(8) no . 2_546
C34 C36 3.386(8) no . 2_546
C34 C37 3.585(8) no . 2_546
C34 C37 3.567(8) no . 2_556
C34 C39 3.567(8) no . 2_546
C35 C36 3.574(8) no . 2_546
C35 C36 3.579(8) no . 2_556
C35 C37 3.488(8) no . 2_556
C35 C39 3.495(8) no . 2_546
C36 C32 3.466(8) no . 2_546
C36 C34 3.386(8) no . 2_556
C36 C35 3.579(8) no . 2_546
C36 C35 3.574(8) no . 2_556
C37 C34 3.567(8) no . 2_546
C37 C34 3.585(8) no . 2_556
C37 C35 3.488(8) no . 2_546
C38 C30 3.447(8) no . 2_546
C38 C33 3.527(9) no . 2_546
C39 C32 3.543(8) no . 2_546
C39 C34 3.567(8) no . 2_556
C39 C35 3.495(8) no . 2_556
C40 C30 3.417(8) no . 2_556
C40 C31 3.516(9) no . 2_546
C40 C33 3.590(8) no . 2_556
C41 C30 3.529(8) no . 2_546
C41 C31 3.434(8) no . 2_546
C41 C33 3.532(8) no . 2_556
C42 C29 3.444(9) no . 2_546
C43 C56 3.408(9) no . 2_645
C44 C52 3.598(9) no . 2_655
C44 C54 3.386(8) no . 2_645
C44 C55 3.520(8) no . 2_645
C45 C54 3.554(9) no . 2_645
C45 C54 3.598(9) no . 2_655
C45 C55 3.444(8) no . 2_655
C46 C50 3.520(9) no . 2_655
C46 C53 3.547(9) no . 2_655
C47 S3 3.588(6) no . 2_656
C47 C52 3.504(9) no . 2_645
C47 C54 3.523(9) no . 2_645
C47 C55 3.386(8) no . 2_645
C48 C50 3.413(8) no . 2_645
C48 C51 3.557(9) no . 2_645
C48 C51 3.594(9) no . 2_655
C48 C53 3.550(9) no . 2_645
C49 C50 3.575(8) no . 2_645
C49 C50 3.577(8) no . 2_655
C49 C51 3.448(8) no . 2_655
C49 C53 3.442(8) no . 2_645
C50 C46 3.520(9) no . 2_645
C50 C48 3.413(8) no . 2_655
C50 C49 3.577(8) no . 2_645
C50 C49 3.575(8) no . 2_655
C51 C48 3.594(9) no . 2_645
C51 C48 3.557(9) no . 2_655
C51 C49 3.448(8) no . 2_645
C52 C44 3.598(9) no . 2_645
C52 C47 3.504(9) no . 2_655
C53 C46 3.547(9) no . 2_645
C53 C48 3.550(9) no . 2_655
C53 C49 3.442(8) no . 2_655
C54 C44 3.386(8) no . 2_655
C54 C45 3.598(9) no . 2_645
C54 C45 3.554(9) no . 2_655
C54 C47 3.523(9) no . 2_655
C55 C44 3.520(8) no . 2_655
C55 C45 3.444(8) no . 2_645
C55 C47 3.386(8) no . 2_655
C56 N14 3.590(9) no . 2_655
C56 C43 3.408(9) no . 2_655
N1 H3 2.5076 no . .
N2 H5 2.5829 no . .
N3 H10 2.5808 no . .
N4 H12 2.5689 no . .
N5 H17 2.5376 no . .
N6 H19 2.5938 no . .
N7 H24 2.5469 no . .
N8 H26 2.5563 no . .
N9 H31 2.5031 no . .
N10 H33 2.6079 no . .
N11 H38 2.5732 no . .
N12 H40 2.5396 no . .
N13 H45 2.5754 no . .
N14 H47 2.5767 no . .
N15 H52 2.5835 no . .
N16 H54 2.5411 no . .
C1 H3 2.6289 no . .
C1 H5 2.6693 no . .
C2 H4 3.2657 no . .
C2 H6 3.2433 no . .
C3 H5 3.2585 no . .
C4 H6 3.2494 no . .
C4 H9 2.7350 no . .
C5 H3 3.2545 no . .
C6 H4 3.2510 no . .
C6 H11 2.8059 no . .
C7 H3 3.2693 no . .
C7 H5 3.2678 no . .
C7 H9 2.6483 no . .
C7 H11 2.6631 no . .
C8 H4 2.6692 no . .
C8 H6 2.6561 no . .
C8 H10 3.2653 no . .
C8 H12 3.2568 no . .
C9 H4 2.7694 no . .
C9 H11 3.2517 no . .
C10 H12 3.2564 no . .
C11 H6 2.7758 no . .
C11 H9 3.2492 no . .
C12 H10 3.2544 no . .
C13 H9 3.2709 no . .
C13 H11 3.2707 no . .
C14 H10 2.6502 no . .
C14 H12 2.6591 no . .
C15 H17 2.6451 no . .
C15 H19 2.6667 no . .
C16 H18 3.2621 no . .
C16 H20 3.2534 no . .
C17 H19 3.2635 no . .
C18 H20 3.2522 no . .
C18 H23 2.7548 no . .
C19 H17 3.2608 no . .
C20 H18 3.2559 no . .
C20 H25 2.8137 no . .
C21 H17 3.2557 no . .
C21 H19 3.2751 no . .
C21 H23 2.6673 no . .
C21 H25 2.6802 no . .
C22 H18 2.6615 no . .
C22 H20 2.6562 no . .
C22 H24 3.2752 no . .
C22 H26 3.2513 no . .
C23 H18 2.7650 no . .
C23 H25 3.2804 no . .
C24 H26 3.2428 no . .
C25 H20 2.7811 no . .
C25 H23 3.2812 no . .
C26 H24 3.2412 no . .
C27 H23 3.2767 no . .
C27 H25 3.2439 no . .
C28 H24 2.6223 no . .
C28 H26 2.6546 no . .
C29 H31 2.6373 no . .
C29 H33 2.6760 no . .
C30 H32 3.2497 no . .
C30 H34 3.2411 no . .
C31 H33 3.2583 no . .
C32 H34 3.2486 no . .
C32 H37 2.7517 no . .
C33 H31 3.2613 no . .
C34 H32 3.2503 no . .
C34 H39 2.7927 no . .
C35 H31 3.2584 no . .
C35 H33 3.2505 no . .
C35 H37 2.6414 no . .
C35 H39 2.6701 no . .
C36 H32 2.6650 no . .
C36 H34 2.6643 no . .
C36 H38 3.2693 no . .
C36 H40 3.2576 no . .
C37 H32 2.7802 no . .
C37 H39 3.2520 no . .
C38 H40 3.2664 no . .
C39 H34 2.7719 no . .
C39 H37 3.2494 no . .
C40 H38 3.2653 no . .
C41 H37 3.2653 no . .
C41 H39 3.2609 no . .
C42 H38 2.6663 no . .
C42 H40 2.6430 no . .
C43 H45 2.6622 no . .
C43 H47 2.6392 no . .
C44 H46 3.2529 no . .
C44 H48 3.2592 no . .
C45 H47 3.2525 no . .
C46 H48 3.2500 no . .
C46 H51 2.7902 no . .
C47 H45 3.2489 no . .
C48 H46 3.2515 no . .
C48 H53 2.7466 no . .
C49 H45 3.2523 no . .
C49 H47 3.2755 no . .
C49 H51 2.6588 no . .
C49 H53 2.6496 no . .
C50 H46 2.6926 no . .
C50 H48 2.6308 no . .
C50 H52 3.2708 no . .
C50 H54 3.2497 no . .
C51 H46 2.8252 no . .
C51 H53 3.2514 no . .
C52 H54 3.2623 no . .
C53 H48 2.7195 no . .
C53 H51 3.2502 no . .
C54 H52 3.2630 no . .
C55 H51 3.2520 no . .
C55 H53 3.2532 no . .
C56 H52 2.6581 no . .
C56 H54 2.6488 no . .
H3 H4 2.3106 no . .
H4 H9 2.3525 no . .
H5 H6 2.3068 no . .
H6 H11 2.3946 no . .
H9 H10 2.3020 no . .
H11 H12 2.3141 no . .
H17 H18 2.3143 no . .
H18 H23 2.3665 no . .
H19 H20 2.3168 no . .
H20 H25 2.4188 no . .
H23 H24 2.3335 no . .
H25 H26 2.3023 no . .
H31 H32 2.3062 no . .
H32 H37 2.3678 no . .
H33 H34 2.2770 no . .
H34 H39 2.3863 no . .
H37 H38 2.3105 no . .
H39 H40 2.3160 no . .
H45 H46 2.2998 no . .
H46 H51 2.4337 no . .
H47 H48 2.3258 no . .
H48 H53 2.3206 no . .
H51 H52 2.3167 no . .
H53 H54 2.3076 no . .
S1 H33 3.2107 no . 1_655
S1 H34 2.9565 no . 1_655
S1 H37 3.3723 no . 2_646
S2 H47 3.3820 no . .
S2 H52 3.0430 no . 2_645
S3 H47 2.8393 no . 2_646
S4 H33 3.4306 no . 2_546
S4 H34 3.2420 no . 2_546
S4 H37 3.0634 no . .
S4 H38 3.2301 no . .
S5 H47 3.1962 no . .
S5 H48 2.9093 no . .
S5 H51 3.4168 no . 2_645
S6 H5 3.0220 no . .
S6 H10 3.4580 no . 2_656
S7 H10 2.7798 no . 1_454
S8 H47 3.5592 no . 2_545
S8 H48 3.2481 no . 2_545
S8 H51 3.0760 no . 1_455
S8 H52 3.2419 no . 1_455
S9 H6 3.3530 no . .
S9 H9 2.8507 no . 2_656
S9 H10 3.1589 no . 2_656
S10 H19 3.0976 no . .
S10 H24 3.3792 no . 2_555
S11 H24 2.7923 no . 1_556
S12 H5 3.2525 no . 2_556
S12 H6 3.1332 no . 2_556
S12 H9 3.3452 no . 1_455
S13 H19 3.4121 no . 1_655
S13 H20 3.2326 no . 1_655
S13 H23 3.0265 no . 2_655
S13 H24 3.2906 no . 2_655
S14 H33 2.8703 no . 1_655
S15 H38 2.9348 no . 1_554
S16 H19 3.2128 no . 2_555
S16 H20 2.9731 no . 2_555
S16 H23 3.4171 no . .
N1 H32 2.7650 no . 2_646
N1 H34 2.8871 no . 1_655
N1 H37 3.4410 no . 2_646
N4 H34 3.2460 no . 2_546
N4 H37 2.8803 no . .
N4 H39 2.8637 no . 2_546
N5 H46 2.8093 no . 2_645
N5 H48 2.8913 no . .
N5 H51 3.4047 no . 2_645
N8 H48 3.2856 no . 2_545
N8 H51 2.8693 no . 1_455
N8 H53 2.8109 no . 2_545
N9 H6 3.3447 no . .
N9 H9 2.8377 no . 2_656
N9 H11 2.8050 no . .
N12 H4 2.8581 no . 1_455
N12 H6 2.8919 no . 2_556
N12 H9 3.4002 no . 1_455
N13 H20 3.2197 no . 1_655
N13 H23 2.8897 no . 2_655
N13 H25 2.8196 no . 1_655
N16 H18 2.7762 no . .
N16 H20 2.8756 no . 2_555
N16 H23 3.4709 no . .
C2 H10 3.3823 no . 2_656
C2 H12 3.5379 no . 2_646
C3 H12 3.5020 no . 2_646
C3 H31 2.9340 no . 2_646
C3 H32 3.3810 no . 2_646
C3 H40 3.2904 no . 1_655
C4 H6 3.5674 no . 2_656
C4 H11 3.3836 no . 2_646
C4 H31 3.0471 no . 2_646
C4 H40 3.2765 no . 1_655
C5 H10 3.3165 no . 2_656
C6 H4 3.4944 no . 2_646
C6 H9 3.3573 no . 2_656
C7 H9 3.4296 no . 2_656
C7 H11 3.5608 no . 2_646
C8 H4 3.4548 no . 2_646
C8 H6 3.5904 no . 2_656
C9 H6 3.5718 no . 2_656
C10 H5 3.5029 no . 2_656
C11 H4 3.4371 no . 2_646
C11 H31 3.2028 no . .
C11 H40 3.0304 no . 2_546
C12 H3 3.4091 no . 2_646
C12 H31 3.2646 no . .
C12 H39 3.2353 no . 2_546
C12 H40 3.0728 no . 2_546
C13 H3 3.4372 no . 2_646
C16 H24 3.3940 no . 2_555
C16 H26 3.5202 no . 2_545
C17 H26 3.5073 no . 2_545
C17 H45 2.9691 no . 2_645
C17 H46 3.2538 no . 2_645
C17 H54 3.2525 no . .
C18 H20 3.4883 no . 2_555
C18 H25 3.3615 no . 2_545
C18 H45 3.0071 no . 2_645
C18 H54 3.3141 no . .
C19 H24 3.3290 no . 2_555
C20 H18 3.4968 no . 2_545
C20 H23 3.3767 no . 2_555
C21 H23 3.4721 no . 2_555
C21 H25 3.5008 no . 2_545
C22 H18 3.5098 no . 2_545
C22 H20 3.4805 no . 2_555
C23 H20 3.5052 no . 2_555
C24 H19 3.5049 no . 2_555
C25 H18 3.4641 no . 2_545
C25 H45 3.2071 no . 1_455
C25 H54 3.0337 no . 2_545
C26 H17 3.3981 no . 2_545
C26 H45 3.3278 no . 1_455
C26 H53 3.3314 no . 2_545
C26 H54 3.0027 no . 2_545
C27 H17 3.4533 no . 2_545
C30 H38 3.5007 no . 2_556
C30 H40 3.4827 no . 2_546
C31 H3 3.2068 no . 2_656
C31 H11 3.2187 no . .
C31 H12 2.9640 no . .
C31 H40 3.5191 no . 2_546
C32 H3 3.2679 no . 2_656
C32 H12 2.9740 no . .
C32 H34 3.5121 no . 2_556
C32 H39 3.4097 no . 2_546
C33 H38 3.3918 no . 2_556
C34 H32 3.5190 no . 2_546
C34 H37 3.4643 no . 2_556
C35 H37 3.5662 no . 2_556
C35 H39 3.4798 no . 2_546
C36 H32 3.5151 no . 2_546
C36 H34 3.4434 no . 2_556
C37 H34 3.4511 no . 2_556
C38 H33 3.4316 no . 2_556
C39 H3 3.0776 no . 1_455
C39 H12 3.2517 no . 2_556
C39 H32 3.4107 no . 2_546
C40 H3 3.0255 no . 1_455
C40 H4 3.3548 no . 1_455
C40 H12 3.3641 no . 2_556
C40 H31 3.3774 no . 2_546
C41 H31 3.4862 no . 2_546
C41 H33 3.5216 no . 2_556
C44 H54 3.4129 no . 2_645
C45 H17 3.2410 no . 2_655
C45 H25 3.1971 no . 1_655
C45 H26 3.0392 no . 1_655
C45 H54 3.3903 no . 2_645
C46 H17 3.2008 no . 2_655
C46 H26 3.0031 no . 1_655
C46 H53 3.4637 no . 2_645
C47 H52 3.5137 no . 2_655
C48 H51 3.4958 no . 2_655
C49 H51 3.5387 no . 2_655
C49 H53 3.4764 no . 2_645
C50 H46 3.5153 no . 2_645
C50 H48 3.4532 no . 2_655
C51 H48 3.4127 no . 2_655
C51 H53 3.5192 no . 2_645
C52 H47 3.3205 no . 2_655
C53 H17 3.0759 no . .
C53 H26 3.2800 no . 2_555
C53 H46 3.3509 no . 2_645
C53 H51 3.5659 no . 2_655
C54 H17 2.9635 no . .
C54 H18 3.4151 no . .
C54 H26 3.2944 no . 2_555
C54 H45 3.4974 no . 2_645
C55 H45 3.5247 no . 2_645
C55 H47 3.4000 no . 2_655
H3 C12 3.4091 no . 2_656
H3 C13 3.4372 no . 2_656
H3 C31 3.2068 no . 2_646
H3 C32 3.2679 no . 2_646
H3 C39 3.0776 no . 1_655
H3 C40 3.0255 no . 1_655
H3 H12 3.5721 no . 2_646
H3 H12 3.5876 no . 2_656
H3 H31 2.6126 no . 2_646
H3 H32 2.7263 no . 2_646
H3 H39 2.8228 no . 1_655
H3 H40 2.7282 no . 1_655
H4 N12 2.8581 no . 1_655
H4 C6 3.4944 no . 2_656
H4 C8 3.4548 no . 2_656
H4 C11 3.4371 no . 2_656
H4 C40 3.3548 no . 1_655
H4 H6 2.9557 no . 2_656
H4 H11 3.5521 no . 2_646
H4 H31 2.8310 no . 2_646
H4 H40 2.6975 no . 1_655
H5 S6 3.0220 no . .
H5 S12 3.2525 no . 2_546
H5 C10 3.5029 no . 2_646
H5 H10 3.4700 no . 2_656
H6 S9 3.3530 no . .
H6 S12 3.1332 no . 2_546
H6 N9 3.3447 no . .
H6 N12 2.8919 no . 2_546
H6 C4 3.5674 no . 2_646
H6 C8 3.5904 no . 2_646
H6 C9 3.5718 no . 2_646
H6 H4 2.9557 no . 2_646
H6 H9 3.5009 no . 2_656
H6 H40 3.5005 no . 2_546
H9 S9 2.8507 no . 2_646
H9 S12 3.3452 no . 1_655
H9 N9 2.8377 no . 2_646
H9 N12 3.4002 no . 1_655
H9 C6 3.3573 no . 2_646
H9 C7 3.4296 no . 2_646
H9 H6 3.5009 no . 2_646
H9 H11 3.1040 no . 2_646
H10 S6 3.4580 no . 2_646
H10 S7 2.7798 no . 1_656
H10 S9 3.1589 no . 2_646
H10 C2 3.3823 no . 2_646
H10 C5 3.3165 no . 2_646
H10 H5 3.4700 no . 2_646
H11 N9 2.8050 no . .
H11 C4 3.3836 no . 2_656
H11 C7 3.5608 no . 2_656
H11 C31 3.2187 no . .
H11 H4 3.5521 no . 2_656
H11 H9 3.1040 no . 2_656
H11 H31 2.6097 no . .
H11 H40 2.7729 no . 2_546
H12 C2 3.5379 no . 2_656
H12 C3 3.5020 no . 2_656
H12 C31 2.9640 no . .
H12 C32 2.9740 no . .
H12 C39 3.2517 no . 2_546
H12 C40 3.3641 no . 2_546
H12 H3 3.5876 no . 2_646
H12 H3 3.5721 no . 2_656
H12 H31 2.7316 no . .
H12 H32 2.7433 no . .
H12 H37 3.5220 no . .
H12 H39 2.6280 no . 2_546
H12 H40 2.8575 no . 2_546
H17 C26 3.3981 no . 2_555
H17 C27 3.4533 no . 2_555
H17 C45 3.2410 no . 2_645
H17 C46 3.2008 no . 2_645
H17 C53 3.0759 no . .
H17 C54 2.9635 no . .
H17 H26 3.5500 no . 2_555
H17 H45 2.6932 no . 2_645
H17 H46 2.6122 no . 2_645
H17 H53 2.8510 no . .
H17 H54 2.6629 no . .
H18 N16 2.7762 no . .
H18 C20 3.4968 no . 2_555
H18 C22 3.5098 no . 2_555
H18 C25 3.4641 no . 2_555
H18 C54 3.4151 no . .
H18 H20 2.9037 no . 2_555
H18 H25 3.5414 no . 2_545
H18 H45 2.7685 no . 2_645
H18 H54 2.7861 no . .
H19 S10 3.0976 no . .
H19 S13 3.4121 no . 1_455
H19 S16 3.2128 no . 2_545
H19 C24 3.5049 no . 2_545
H19 H24 3.4519 no . 2_555
H20 S13 3.2326 no . 1_455
H20 S16 2.9731 no . 2_545
H20 N13 3.2197 no . 1_455
H20 N16 2.8756 no . 2_545
H20 C18 3.4883 no . 2_545
H20 C22 3.4805 no . 2_545
H20 C23 3.5052 no . 2_545
H20 H18 2.9037 no . 2_545
H20 H23 3.5300 no . 2_555
H23 S13 3.0265 no . 2_645
H23 S16 3.4171 no . .
H23 N13 2.8897 no . 2_645
H23 N16 3.4709 no . .
H23 C20 3.3767 no . 2_545
H23 C21 3.4721 no . 2_545
H23 H20 3.5300 no . 2_545
H23 H25 3.0819 no . 2_545
H23 H45 3.5882 no . 2_645
H24 S10 3.3792 no . 2_545
H24 S11 2.7923 no . 1_554
H24 S13 3.2906 no . 2_645
H24 C16 3.3940 no . 2_545
H24 C19 3.3290 no . 2_545
H24 H19 3.4519 no . 2_545
H25 N13 2.8196 no . 1_455
H25 C18 3.3615 no . 2_555
H25 C21 3.5008 no . 2_555
H25 C45 3.1971 no . 1_455
H25 H18 3.5414 no . 2_555
H25 H23 3.0819 no . 2_555
H25 H45 2.5761 no . 1_455
H25 H54 2.7917 no . 2_545
H26 C16 3.5202 no . 2_555
H26 C17 3.5073 no . 2_555
H26 C45 3.0392 no . 1_455
H26 C46 3.0031 no . 1_455
H26 C53 3.2800 no . 2_545
H26 C54 3.2944 no . 2_545
H26 H17 3.5500 no . 2_545
H26 H45 2.8143 no . 1_455
H26 H46 2.7598 no . 1_455
H26 H51 3.4758 no . 1_455
H26 H53 2.7007 no . 2_545
H26 H54 2.7328 no . 2_545
H31 C3 2.9340 no . 2_656
H31 C4 3.0471 no . 2_656
H31 C11 3.2028 no . .
H31 C12 3.2646 no . .
H31 C40 3.3774 no . 2_556
H31 C41 3.4862 no . 2_556
H31 H3 2.6126 no . 2_656
H31 H4 2.8310 no . 2_656
H31 H11 2.6097 no . .
H31 H12 2.7316 no . .
H31 H40 3.4921 no . 2_556
H32 N1 2.7650 no . 2_656
H32 C3 3.3810 no . 2_656
H32 C34 3.5190 no . 2_556
H32 C36 3.5151 no . 2_556
H32 C39 3.4107 no . 2_556
H32 H3 2.7263 no . 2_656
H32 H12 2.7433 no . .
H32 H34 2.9209 no . 2_556
H32 H39 3.5366 no . 2_556
H33 S1 3.2107 no . 1_455
H33 S4 3.4306 no . 2_556
H33 S14 2.8703 no . 1_455
H33 C38 3.4316 no . 2_546
H33 C41 3.5216 no . 2_546
H33 H38 3.5035 no . 2_556
H34 S1 2.9565 no . 1_455
H34 S4 3.2420 no . 2_556
H34 N1 2.8871 no . 1_455
H34 N4 3.2460 no . 2_556
H34 C32 3.5121 no . 2_546
H34 C36 3.4434 no . 2_546
H34 C37 3.4511 no . 2_546
H34 H32 2.9209 no . 2_546
H34 H37 3.5656 no . 2_546
H34 H37 3.5856 no . 2_556
H37 S1 3.3723 no . 2_656
H37 S4 3.0634 no . .
H37 N1 3.4410 no . 2_656
H37 N4 2.8803 no . .
H37 C34 3.4643 no . 2_546
H37 C35 3.5662 no . 2_546
H37 H12 3.5220 no . .
H37 H34 3.5856 no . 2_546
H37 H34 3.5656 no . 2_556
H37 H39 3.1153 no . 2_546
H38 S4 3.2301 no . .
H38 S15 2.9348 no . 1_556
H38 C30 3.5007 no . 2_546
H38 C33 3.3918 no . 2_546
H38 H33 3.5035 no . 2_546
H39 N4 2.8637 no . 2_556
H39 C12 3.2353 no . 2_556
H39 C32 3.4097 no . 2_556
H39 C35 3.4798 no . 2_556
H39 H3 2.8228 no . 1_455
H39 H12 2.6280 no . 2_556
H39 H32 3.5366 no . 2_546
H39 H37 3.1153 no . 2_556
H40 C3 3.2904 no . 1_455
H40 C4 3.2765 no . 1_455
H40 C11 3.0304 no . 2_556
H40 C12 3.0728 no . 2_556
H40 C30 3.4827 no . 2_556
H40 C31 3.5191 no . 2_556
H40 H3 2.7282 no . 1_455
H40 H4 2.6975 no . 1_455
H40 H6 3.5005 no . 2_556
H40 H11 2.7729 no . 2_556
H40 H12 2.8575 no . 2_556
H40 H31 3.4921 no . 2_546
H45 C17 2.9691 no . 2_655
H45 C18 3.0071 no . 2_655
H45 C25 3.2071 no . 1_655
H45 C26 3.3278 no . 1_655
H45 C54 3.4974 no . 2_655
H45 C55 3.5247 no . 2_655
H45 H17 2.6932 no . 2_655
H45 H18 2.7685 no . 2_655
H45 H23 3.5882 no . 2_655
H45 H25 2.5761 no . 1_655
H45 H26 2.8143 no . 1_655
H45 H54 3.5499 no . 2_645
H46 N5 2.8093 no . 2_655
H46 C17 3.2538 no . 2_655
H46 C50 3.5153 no . 2_655
H46 C53 3.3509 no . 2_655
H46 H17 2.6122 no . 2_655
H46 H26 2.7598 no . 1_655
H46 H48 3.0583 no . 2_655
H46 H53 3.4982 no . 2_655
H47 S2 3.3820 no . .
H47 S3 2.8393 no . 2_656
H47 S5 3.1962 no . .
H47 S8 3.5592 no . 2_555
H47 C52 3.3205 no . 2_645
H47 C55 3.4000 no . 2_645
H47 H52 3.4595 no . 2_645
H48 S5 2.9093 no . .
H48 S8 3.2481 no . 2_555
H48 N5 2.8913 no . .
H48 N8 3.2856 no . 2_555
H48 C50 3.4532 no . 2_645
H48 C51 3.4127 no . 2_645
H48 H46 3.0583 no . 2_645
H48 H51 3.5763 no . 2_645
H48 H51 3.5743 no . 2_655
H51 S5 3.4168 no . 2_655
H51 S8 3.0760 no . 1_655
H51 N5 3.4047 no . 2_655
H51 N8 2.8693 no . 1_655
H51 C48 3.4958 no . 2_645
H51 C49 3.5387 no . 2_645
H51 C53 3.5659 no . 2_645
H51 H26 3.4758 no . 1_655
H51 H48 3.5743 no . 2_645
H51 H48 3.5763 no . 2_655
H51 H53 2.9570 no . 2_645
H52 S2 3.0430 no . 2_655
H52 S8 3.2419 no . 1_655
H52 C47 3.5137 no . 2_645
H52 H47 3.4595 no . 2_655
H53 N8 2.8109 no . 2_555
H53 C26 3.3314 no . 2_555
H53 C46 3.4637 no . 2_655
H53 C49 3.4764 no . 2_655
H53 C51 3.5192 no . 2_655
H53 H17 2.8510 no . .
H53 H26 2.7007 no . 2_555
H53 H46 3.4982 no . 2_645
H53 H51 2.9570 no . 2_655
H54 C17 3.2525 no . .
H54 C18 3.3141 no . .
H54 C25 3.0337 no . 2_555
H54 C26 3.0027 no . 2_555
H54 C44 3.4129 no . 2_655
H54 C45 3.3903 no . 2_655
H54 H17 2.6629 no . .
H54 H18 2.7861 no . .
H54 H25 2.7917 no . 2_555
H54 H26 2.7328 no . 2_555
H54 H45 3.5499 no . 2_655
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200K
_audit_block_doi                 10.5517/cc134wvz
_database_code_depnum_ccdc_archive 'CCDC 1017601'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.537(2)
_cell_length_b                   7.1191(8)
_cell_length_c                   25.488(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.6857(18)
_cell_angle_gamma                90.0000
_cell_volume                     2686.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7723
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.932

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

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21770
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11756
_reflns_number_gt                9472
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2038
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11756
_refine_ls_number_parameters     793
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0621P)²+17.2596P] 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          0.000
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.120
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5182 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.11(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78851(11) -0.0035(3) 0.32322(7) 0.0198(4) Uani 1.0 2 d . . .
S2 S 0.66518(11) -0.0068(3) 0.26086(6) 0.0210(5) Uani 1.0 2 d . . .
S3 S 0.32795(11) -0.0660(3) 0.74266(6) 0.0197(4) Uani 1.0 2 d . . .
S4 S 0.20446(11) -0.0581(3) 0.68028(7) 0.0211(4) Uani 1.0 2 d . . .
S5 S 0.46609(11) 0.1181(3) 0.17657(6) 0.0208(5) Uani 1.0 2 d . . .
S6 S 0.40480(11) 0.1126(3) 0.23879(6) 0.0213(5) Uani 1.0 2 d . . .
S7 S -0.41334(11) 0.0530(3) -0.24304(6) 0.0206(4) Uani 1.0 2 d . . .
S8 S -0.47438(11) 0.0635(3) -0.18042(7) 0.0225(5) Uani 1.0 2 d . . .
S9 S 0.29283(12) 0.2554(4) 0.32455(7) 0.0309(7) Uani 1.0 2 d . . .
S10 S 0.17026(12) 0.2362(5) 0.26211(7) 0.0307(6) Uani 1.0 2 d . . .
S11 S -0.16672(12) 0.1903(4) 0.74416(6) 0.0261(5) Uani 1.0 2 d . . .
S12 S -0.28996(13) 0.2087(4) 0.68244(7) 0.0284(5) Uani 1.0 2 d . . .
S13 S 0.97385(12) 0.3084(4) 0.17938(7) 0.0309(6) Uani 1.0 2 d . . .
S14 S 0.91325(11) 0.3052(4) 0.24185(7) 0.0282(6) Uani 1.0 2 d . . .
S15 S 0.09553(12) 0.3503(4) -0.24013(7) 0.0289(6) Uani 1.0 2 d . . .
S16 S 0.03451(11) 0.3553(4) -0.17803(7) 0.0255(5) Uani 1.0 2 d . . .
N1 N 0.7425(4) 0.0073(9) 0.3734(2) 0.0176(11) Uani 1.0 2 d . . .
N2 N 0.6038(4) 0.0053(9) 0.3030(3) 0.0196(12) Uani 1.0 2 d . . .
N3 N 0.3876(4) -0.0364(9) 0.7005(2) 0.0185(12) Uani 1.0 2 d . . .
N4 N 0.2490(4) -0.0297(9) 0.6314(2) 0.0200(13) Uani 1.0 2 d . . .
N5 N 0.3708(4) 0.1234(10) 0.12645(19) 0.0211(13) Uani 1.0 2 d . . .
N6 N 0.3023(4) 0.1222(9) 0.1964(2) 0.0182(12) Uani 1.0 2 d . . .
N7 N -0.3116(4) 0.0782(9) -0.2016(3) 0.0230(13) Uani 1.0 2 d . . .
N8 N -0.3804(4) 0.0883(9) -0.1315(3) 0.0214(12) Uani 1.0 2 d . . .
N9 N 0.2477(4) 0.2633(11) 0.3745(3) 0.0291(16) Uani 1.0 2 d . . .
N10 N 0.1093(4) 0.2434(11) 0.3040(3) 0.0264(14) Uani 1.0 2 d . . .
N11 N -0.1068(4) 0.2200(10) 0.7013(2) 0.0223(13) Uani 1.0 2 d . . .
N12 N -0.2460(4) 0.2362(10) 0.6326(3) 0.0247(13) Uani 1.0 2 d . . .
N13 N 0.8803(4) 0.3326(11) 0.1300(3) 0.0271(14) Uani 1.0 2 d . . .
N14 N 0.8106(4) 0.3323(10) 0.1995(3) 0.0235(13) Uani 1.0 2 d . . .
N15 N 0.1984(4) 0.3678(10) -0.1983(3) 0.0261(14) Uani 1.0 2 d . . .
N16 N 0.1298(4) 0.3630(9) -0.1281(3) 0.0219(13) Uani 1.0 2 d . . .
C1 C 0.6524(4) 0.0105(9) 0.3562(3) 0.0148(12) Uani 1.0 2 d . . .
C2 C 0.6042(4) 0.0161(9) 0.3980(3) 0.0132(11) Uani 1.0 2 d . . .
C3 C 0.6511(4) 0.0714(10) 0.4519(3) 0.0189(13) Uani 1.0 2 d . . .
C4 C 0.6083(4) 0.0792(10) 0.4919(3) 0.0172(12) Uani 1.0 2 d . . .
C5 C 0.5137(5) -0.0334(10) 0.3854(3) 0.0206(14) Uani 1.0 2 d . . .
C6 C 0.4703(4) -0.0253(9) 0.4260(3) 0.0164(13) Uani 1.0 2 d . . .
C7 C 0.5162(4) 0.0277(10) 0.4795(3) 0.0155(12) Uani 1.0 2 d . . .
C8 C 0.4718(4) 0.0293(10) 0.5231(3) 0.0158(12) Uani 1.0 2 d . . .
C9 C 0.5184(5) -0.0340(9) 0.5767(3) 0.0166(13) Uani 1.0 2 d . . .
C10 C 0.4775(5) -0.0456(10) 0.6167(3) 0.0187(13) Uani 1.0 2 d . . .
C11 C 0.3818(4) 0.0801(10) 0.5121(3) 0.0171(13) Uani 1.0 2 d . . .
C12 C 0.3391(4) 0.0680(10) 0.5527(3) 0.0163(12) Uani 1.0 2 d . . .
C13 C 0.3860(5) 0.0041(10) 0.6058(3) 0.0171(13) Uani 1.0 2 d . . .
C14 C 0.3397(5) -0.0220(10) 0.6474(3) 0.0207(14) Uani 1.0 2 d . . .
C15 C 0.2974(4) 0.1238(10) 0.1431(3) 0.0143(12) Uani 1.0 2 d . . .
C16 C 0.2073(4) 0.1322(10) 0.1006(3) 0.0173(13) Uani 1.0 2 d . . .
C17 C 0.2001(4) 0.1862(9) 0.0469(3) 0.0133(11) Uani 1.0 2 d . . .
C18 C 0.1173(5) 0.1925(10) 0.0064(3) 0.0201(13) Uani 1.0 2 d . . .
C19 C 0.1298(4) 0.0795(10) 0.1133(3) 0.0167(12) Uani 1.0 2 d . . .
C20 C 0.0471(4) 0.0830(10) 0.0726(3) 0.0178(13) Uani 1.0 2 d . . .
C21 C 0.0396(4) 0.1421(10) 0.0189(3) 0.0147(12) Uani 1.0 2 d . . .
C22 C -0.0496(4) 0.1388(10) -0.0244(3) 0.0165(12) Uani 1.0 2 d . . .
C23 C -0.0558(4) 0.0759(10) -0.0780(3) 0.0162(12) Uani 1.0 2 d . . .
C24 C -0.1389(4) 0.0657(9) -0.1180(3) 0.0149(12) Uani 1.0 2 d . . .
C25 C -0.1287(4) 0.1920(10) -0.0129(3) 0.0167(12) Uani 1.0 2 d . . .
C26 C -0.2113(4) 0.1806(10) -0.0534(3) 0.0167(12) Uani 1.0 2 d . . .
C27 C -0.2176(4) 0.1160(10) -0.1058(3) 0.0170(13) Uani 1.0 2 d . . .
C28 C -0.3064(4) 0.0944(10) -0.1483(3) 0.0189(13) Uani 1.0 2 d . . .
C29 C 0.1571(5) 0.2563(11) 0.3575(3) 0.0221(15) Uani 1.0 2 d . . .
C30 C 0.1100(5) 0.2624(10) 0.3995(3) 0.0180(13) Uani 1.0 2 d . . .
C31 C 0.1568(4) 0.3244(11) 0.4527(3) 0.0196(13) Uani 1.0 2 d . . .
C32 C 0.1142(4) 0.3291(10) 0.4929(3) 0.0177(12) Uani 1.0 2 d . . .
C33 C 0.0191(5) 0.2115(10) 0.3878(3) 0.0203(14) Uani 1.0 2 d . . .
C34 C -0.0229(5) 0.2173(10) 0.4272(3) 0.0177(13) Uani 1.0 2 d . . .
C35 C 0.0236(4) 0.2746(10) 0.4818(3) 0.0177(13) Uani 1.0 2 d . . .
C36 C -0.0223(4) 0.2762(9) 0.5244(3) 0.0146(12) Uani 1.0 2 d . . .
C37 C 0.0253(5) 0.2158(10) 0.5781(3) 0.0177(13) Uani 1.0 2 d . . .
C38 C -0.0174(4) 0.2052(10) 0.6187(3) 0.0177(13) Uani 1.0 2 d . . .
C39 C -0.1126(4) 0.3255(9) 0.5134(3) 0.0167(12) Uani 1.0 2 d . . .
C40 C -0.1555(4) 0.3151(9) 0.5537(3) 0.0164(12) Uani 1.0 2 d . . .
C41 C -0.1084(4) 0.2568(9) 0.6071(3) 0.0130(12) Uani 1.0 2 d . . .
C42 C -0.1552(5) 0.2394(10) 0.6486(3) 0.0206(14) Uani 1.0 2 d . . .
C43 C 0.8055(5) 0.3440(11) 0.1464(3) 0.0220(14) Uani 1.0 2 d . . .
C44 C 0.7175(4) 0.3715(10) 0.1042(3) 0.0180(13) Uani 1.0 2 d . . .
C45 C 0.7109(5) 0.4337(10) 0.0515(3) 0.0195(13) Uani 1.0 2 d . . .
C46 C 0.6286(5) 0.4470(10) 0.0110(3) 0.0218(14) Uani 1.0 2 d . . .
C47 C 0.6380(4) 0.3190(10) 0.1162(3) 0.0167(12) Uani 1.0 2 d . . .
C48 C 0.5549(4) 0.3324(10) 0.0754(3) 0.0161(12) Uani 1.0 2 d . . .
C49 C 0.5493(4) 0.3931(9) 0.0221(3) 0.0144(12) Uani 1.0 2 d . . .
C50 C 0.4605(4) 0.3932(10) -0.0210(3) 0.0177(13) Uani 1.0 2 d . . .
C51 C 0.4535(5) 0.3356(10) -0.0753(3) 0.0188(13) Uani 1.0 2 d . . .
C52 C 0.3711(4) 0.3297(10) -0.1156(3) 0.0197(13) Uani 1.0 2 d . . .
C53 C 0.3826(5) 0.4403(10) -0.0090(3) 0.0196(13) Uani 1.0 2 d . . .
C54 C 0.2998(4) 0.4355(10) -0.0488(3) 0.0166(12) Uani 1.0 2 d . . .
C55 C 0.2928(4) 0.3788(9) -0.1022(3) 0.0168(13) Uani 1.0 2 d . . .
C56 C 0.2030(5) 0.3685(10) -0.1446(3) 0.0180(13) Uani 1.0 2 d . . .
H3 H 0.7133 0.1038 0.4610 0.0227 Uiso 1.0 2 calc R . .
H4 H 0.6407 0.1194 0.5280 0.0207 Uiso 1.0 2 calc R . .
H5 H 0.4813 -0.0728 0.3492 0.0247 Uiso 1.0 2 calc R . .
H6 H 0.4080 -0.0568 0.4167 0.0196 Uiso 1.0 2 calc R . .
H9 H 0.5801 -0.0695 0.5850 0.0199 Uiso 1.0 2 calc R . .
H10 H 0.5111 -0.0876 0.6524 0.0224 Uiso 1.0 2 calc R . .
H11 H 0.3490 0.1237 0.4764 0.0205 Uiso 1.0 2 calc R . .
H12 H 0.2774 0.1034 0.5444 0.0195 Uiso 1.0 2 calc R . .
H17 H 0.2532 0.2193 0.0378 0.0160 Uiso 1.0 2 calc R . .
H18 H 0.1137 0.2313 -0.0298 0.0241 Uiso 1.0 2 calc R . .
H19 H 0.1336 0.0414 0.1496 0.0201 Uiso 1.0 2 calc R . .
H20 H -0.0056 0.0445 0.0812 0.0214 Uiso 1.0 2 calc R . .
H23 H -0.0027 0.0405 -0.0866 0.0194 Uiso 1.0 2 calc R . .
H24 H -0.1425 0.0241 -0.1540 0.0179 Uiso 1.0 2 calc R . .
H25 H -0.1257 0.2361 0.0228 0.0200 Uiso 1.0 2 calc R . .
H26 H -0.2645 0.2175 -0.0452 0.0200 Uiso 1.0 2 calc R . .
H31 H 0.2180 0.3632 0.4612 0.0235 Uiso 1.0 2 calc R . .
H32 H 0.1469 0.3702 0.5289 0.0213 Uiso 1.0 2 calc R . .
H33 H -0.0138 0.1723 0.3517 0.0244 Uiso 1.0 2 calc R . .
H34 H -0.0847 0.1823 0.4181 0.0212 Uiso 1.0 2 calc R . .
H37 H 0.0872 0.1819 0.5866 0.0212 Uiso 1.0 2 calc R . .
H38 H 0.0154 0.1628 0.6545 0.0212 Uiso 1.0 2 calc R . .
H39 H -0.1456 0.3671 0.4776 0.0200 Uiso 1.0 2 calc R . .
H40 H -0.2175 0.3479 0.5450 0.0197 Uiso 1.0 2 calc R . .
H45 H 0.7643 0.4678 0.0430 0.0234 Uiso 1.0 2 calc R . .
H46 H 0.6258 0.4929 -0.0245 0.0261 Uiso 1.0 2 calc R . .
H47 H 0.6411 0.2746 0.1519 0.0201 Uiso 1.0 2 calc R . .
H48 H 0.5012 0.3001 0.0838 0.0194 Uiso 1.0 2 calc R . .
H51 H 0.5065 0.3005 -0.0841 0.0225 Uiso 1.0 2 calc R . .
H52 H 0.3674 0.2927 -0.1520 0.0236 Uiso 1.0 2 calc R . .
H53 H 0.3861 0.4768 0.0274 0.0235 Uiso 1.0 2 calc R . .
H54 H 0.2471 0.4712 -0.0398 0.0199 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.085(2) yes . .
S1 N1 1.646(7) yes . .
S2 N2 1.642(7) yes . .
S3 S4 2.088(2) yes . .
S3 N3 1.631(7) yes . .
S4 N4 1.612(7) yes . .
S5 S6 2.083(3) yes . .
S5 N5 1.636(5) yes . .
S6 N6 1.632(5) yes . .
S7 S8 2.091(3) yes . .
S7 N7 1.623(5) yes . .
S8 N8 1.616(5) yes . .
S9 S10 2.082(3) yes . .
S9 N9 1.630(7) yes . .
S10 N10 1.630(7) yes . .
S11 S12 2.080(3) yes . .
S11 N11 1.650(7) yes . .
S12 N12 1.627(7) yes . .
S13 S14 2.082(3) yes . .
S13 N13 1.617(6) yes . .
S14 N14 1.642(5) yes . .
S15 S16 2.078(3) yes . .
S15 N15 1.635(6) yes . .
S16 N16 1.635(5) yes . .
N1 C1 1.334(8) yes . .
N2 C1 1.337(8) yes . .
N3 C14 1.336(8) yes . .
N4 C14 1.343(9) yes . .
N5 C15 1.331(9) yes . .
N6 C15 1.337(8) yes . .
N7 C28 1.339(9) yes . .
N8 C28 1.343(10) yes . .
N9 C29 1.342(9) yes . .
N10 C29 1.341(8) yes . .
N11 C42 1.332(8) yes . .
N12 C42 1.343(9) yes . .
N13 C43 1.351(10) yes . .
N14 C43 1.336(9) yes . .
N15 C56 1.347(9) yes . .
N16 C56 1.328(10) yes . .
C1 C2 1.477(10) yes . .
C2 C3 1.402(8) yes . .
C2 C5 1.389(9) yes . .
C3 C4 1.376(11) yes . .
C4 C7 1.417(9) yes . .
C5 C6 1.397(11) yes . .
C6 C7 1.385(8) yes . .
C7 C8 1.476(10) yes . .
C8 C9 1.411(8) yes . .
C8 C11 1.389(9) yes . .
C9 C10 1.357(11) yes . .
C10 C13 1.410(10) yes . .
C11 C12 1.392(10) yes . .
C12 C13 1.403(8) yes . .
C13 C14 1.463(11) yes . .
C15 C16 1.488(7) yes . .
C16 C17 1.393(9) yes . .
C16 C19 1.390(10) yes . .
C17 C18 1.384(8) yes . .
C18 C21 1.386(10) yes . .
C19 C20 1.385(8) yes . .
C20 C21 1.403(9) yes . .
C21 C22 1.485(7) yes . .
C22 C23 1.413(9) yes . .
C22 C25 1.399(10) yes . .
C23 C24 1.383(8) yes . .
C24 C27 1.397(10) yes . .
C25 C26 1.384(8) yes . .
C26 C27 1.387(9) yes . .
C27 C28 1.481(8) yes . .
C29 C30 1.469(11) yes . .
C30 C31 1.403(8) yes . .
C30 C33 1.400(10) yes . .
C31 C32 1.379(10) yes . .
C32 C35 1.403(9) yes . .
C33 C34 1.353(11) yes . .
C34 C35 1.419(8) yes . .
C35 C36 1.471(10) yes . .
C36 C37 1.411(8) yes . .
C36 C39 1.390(9) yes . .
C37 C38 1.390(10) yes . .
C38 C41 1.403(9) yes . .
C39 C40 1.385(10) yes . .
C40 C41 1.398(8) yes . .
C41 C42 1.461(10) yes . .
C43 C44 1.473(8) yes . .
C44 C45 1.389(9) yes . .
C44 C47 1.410(10) yes . .
C45 C46 1.381(9) yes . .
C46 C49 1.398(10) yes . .
C47 C48 1.393(8) yes . .
C48 C49 1.403(9) yes . .
C49 C50 1.480(8) yes . .
C50 C51 1.415(10) yes . .
C50 C53 1.376(10) yes . .
C51 C52 1.377(8) yes . .
C52 C55 1.404(10) yes . .
C53 C54 1.375(8) yes . .
C54 C55 1.392(10) yes . .
C55 C56 1.485(8) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.46(19) yes . . .
S1 S2 N2 94.72(19) yes . . .
S4 S3 N3 93.99(18) yes . . .
S3 S4 N4 94.6(2) yes . . .
S6 S5 N5 94.6(3) yes . . .
S5 S6 N6 94.3(3) yes . . .
S8 S7 N7 94.4(3) yes . . .
S7 S8 N8 94.5(3) yes . . .
S10 S9 N9 95.1(2) yes . . .
S9 S10 N10 94.3(2) yes . . .
S12 S11 N11 93.78(19) yes . . .
S11 S12 N12 95.1(2) yes . . .
S14 S13 N13 95.0(3) yes . . .
S13 S14 N14 94.0(3) yes . . .
S16 S15 N15 94.8(3) yes . . .
S15 S16 N16 94.5(3) yes . . .
S1 N1 C1 113.9(5) yes . . .
S2 N2 C1 113.8(5) yes . . .
S3 N3 C14 115.1(5) yes . . .
S4 N4 C14 115.3(5) yes . . .
S5 N5 C15 114.3(4) yes . . .
S6 N6 C15 114.7(5) yes . . .
S7 N7 C28 114.6(5) yes . . .
S8 N8 C28 114.7(5) yes . . .
S9 N9 C29 113.8(5) yes . . .
S10 N10 C29 114.5(5) yes . . .
S11 N11 C42 114.9(5) yes . . .
S12 N12 C42 114.6(5) yes . . .
S13 N13 C43 114.8(5) yes . . .
S14 N14 C43 114.9(5) yes . . .
S15 N15 C56 113.7(5) yes . . .
S16 N16 C56 114.4(5) yes . . .
N1 C1 N2 123.1(7) yes . . .
N1 C1 C2 118.3(5) yes . . .
N2 C1 C2 118.5(6) yes . . .
C1 C2 C3 119.2(6) yes . . .
C1 C2 C5 121.7(6) yes . . .
C3 C2 C5 119.1(7) yes . . .
C2 C3 C4 120.8(6) yes . . .
C3 C4 C7 120.5(6) yes . . .
C2 C5 C6 120.1(6) yes . . .
C5 C6 C7 121.3(6) yes . . .
C4 C7 C6 118.2(7) yes . . .
C4 C7 C8 120.1(5) yes . . .
C6 C7 C8 121.7(6) yes . . .
C7 C8 C9 120.5(6) yes . . .
C7 C8 C11 121.5(5) yes . . .
C9 C8 C11 117.9(7) yes . . .
C8 C9 C10 121.8(6) yes . . .
C9 C10 C13 120.8(6) yes . . .
C8 C11 C12 120.8(6) yes . . .
C11 C12 C13 120.8(6) yes . . .
C10 C13 C12 117.9(7) yes . . .
C10 C13 C14 121.0(6) yes . . .
C12 C13 C14 121.0(6) yes . . .
N3 C14 N4 121.0(7) yes . . .
N3 C14 C13 119.9(6) yes . . .
N4 C14 C13 119.1(6) yes . . .
N5 C15 N6 122.2(5) yes . . .
N5 C15 C16 118.4(5) yes . . .
N6 C15 C16 119.4(6) yes . . .
C15 C16 C17 120.2(6) yes . . .
C15 C16 C19 120.6(6) yes . . .
C17 C16 C19 119.1(5) yes . . .
C16 C17 C18 121.3(6) yes . . .
C17 C18 C21 120.0(6) yes . . .
C16 C19 C20 119.6(6) yes . . .
C19 C20 C21 121.3(6) yes . . .
C18 C21 C20 118.7(5) yes . . .
C18 C21 C22 121.0(6) yes . . .
C20 C21 C22 120.1(6) yes . . .
C21 C22 C23 119.8(6) yes . . .
C21 C22 C25 121.4(6) yes . . .
C23 C22 C25 118.8(5) yes . . .
C22 C23 C24 120.3(6) yes . . .
C23 C24 C27 120.4(6) yes . . .
C22 C25 C26 120.2(6) yes . . .
C25 C26 C27 121.1(7) yes . . .
C24 C27 C26 119.2(5) yes . . .
C24 C27 C28 119.7(6) yes . . .
C26 C27 C28 121.1(6) yes . . .
N7 C28 N8 121.7(6) yes . . .
N7 C28 C27 120.4(6) yes . . .
N8 C28 C27 117.9(6) yes . . .
N9 C29 N10 122.3(7) yes . . .
N9 C29 C30 118.0(6) yes . . .
N10 C29 C30 119.8(6) yes . . .
C29 C30 C31 119.2(6) yes . . .
C29 C30 C33 122.1(6) yes . . .
C31 C30 C33 118.6(7) yes . . .
C30 C31 C32 120.1(6) yes . . .
C31 C32 C35 121.4(6) yes . . .
C30 C33 C34 121.2(6) yes . . .
C33 C34 C35 121.2(6) yes . . .
C32 C35 C34 117.3(7) yes . . .
C32 C35 C36 122.0(6) yes . . .
C34 C35 C36 120.6(6) yes . . .
C35 C36 C37 119.0(6) yes . . .
C35 C36 C39 122.7(5) yes . . .
C37 C36 C39 118.2(7) yes . . .
C36 C37 C38 120.7(6) yes . . .
C37 C38 C41 120.5(6) yes . . .
C36 C39 C40 121.4(6) yes . . .
C39 C40 C41 120.6(6) yes . . .
C38 C41 C40 118.6(6) yes . . .
C38 C41 C42 121.2(5) yes . . .
C40 C41 C42 120.1(6) yes . . .
N11 C42 N12 121.6(7) yes . . .
N11 C42 C41 119.1(6) yes . . .
N12 C42 C41 119.3(5) yes . . .
N13 C43 N14 121.2(6) yes . . .
N13 C43 C44 118.5(6) yes . . .
N14 C43 C44 120.3(7) yes . . .
C43 C44 C45 121.8(7) yes . . .
C43 C44 C47 119.1(6) yes . . .
C45 C44 C47 118.8(5) yes . . .
C44 C45 C46 121.6(7) yes . . .
C45 C46 C49 120.2(7) yes . . .
C44 C47 C48 119.6(6) yes . . .
C47 C48 C49 121.0(7) yes . . .
C46 C49 C48 118.7(5) yes . . .
C46 C49 C50 122.0(6) yes . . .
C48 C49 C50 119.2(6) yes . . .
C49 C50 C51 120.2(6) yes . . .
C49 C50 C53 121.3(6) yes . . .
C51 C50 C53 118.4(5) yes . . .
C50 C51 C52 121.1(7) yes . . .
C51 C52 C55 119.3(6) yes . . .
C50 C53 C54 121.3(6) yes . . .
C53 C54 C55 120.4(7) yes . . .
C52 C55 C54 119.5(5) yes . . .
C52 C55 C56 120.2(6) yes . . .
C54 C55 C56 120.2(6) yes . . .
N15 C56 N16 122.4(6) yes . . .
N15 C56 C55 119.1(7) yes . . .
N16 C56 C55 118.4(6) yes . . .
C2 C3 H3 119.601 no . . .
C4 C3 H3 119.601 no . . .
C3 C4 H4 119.746 no . . .
C7 C4 H4 119.774 no . . .
C2 C5 H5 119.973 no . . .
C6 C5 H5 119.955 no . . .
C5 C6 H6 119.330 no . . .
C7 C6 H6 119.341 no . . .
C8 C9 H9 119.110 no . . .
C10 C9 H9 119.116 no . . .
C9 C10 H10 119.611 no . . .
C13 C10 H10 119.599 no . . .
C8 C11 H11 119.593 no . . .
C12 C11 H11 119.594 no . . .
C11 C12 H12 119.596 no . . .
C13 C12 H12 119.603 no . . .
C16 C17 H17 119.350 no . . .
C18 C17 H17 119.345 no . . .
C17 C18 H18 120.029 no . . .
C21 C18 H18 120.019 no . . .
C16 C19 H19 120.203 no . . .
C20 C19 H19 120.204 no . . .
C19 C20 H20 119.354 no . . .
C21 C20 H20 119.376 no . . .
C22 C23 H23 119.846 no . . .
C24 C23 H23 119.859 no . . .
C23 C24 H24 119.783 no . . .
C27 C24 H24 119.790 no . . .
C22 C25 H25 119.920 no . . .
C26 C25 H25 119.922 no . . .
C25 C26 H26 119.444 no . . .
C27 C26 H26 119.455 no . . .
C30 C31 H31 119.946 no . . .
C32 C31 H31 119.941 no . . .
C31 C32 H32 119.284 no . . .
C35 C32 H32 119.292 no . . .
C30 C33 H33 119.393 no . . .
C34 C33 H33 119.412 no . . .
C33 C34 H34 119.388 no . . .
C35 C34 H34 119.367 no . . .
C36 C37 H37 119.657 no . . .
C38 C37 H37 119.655 no . . .
C37 C38 H38 119.756 no . . .
C41 C38 H38 119.769 no . . .
C36 C39 H39 119.300 no . . .
C40 C39 H39 119.306 no . . .
C39 C40 H40 119.697 no . . .
C41 C40 H40 119.677 no . . .
C44 C45 H45 119.200 no . . .
C46 C45 H45 119.203 no . . .
C45 C46 H46 119.899 no . . .
C49 C46 H46 119.886 no . . .
C44 C47 H47 120.191 no . . .
C48 C47 H47 120.196 no . . .
C47 C48 H48 119.515 no . . .
C49 C48 H48 119.496 no . . .
C50 C51 H51 119.486 no . . .
C52 C51 H51 119.459 no . . .
C51 C52 H52 120.365 no . . .
C55 C52 H52 120.353 no . . .
C50 C53 H53 119.377 no . . .
C54 C53 H53 119.371 no . . .
C53 C54 H54 119.789 no . . .
C55 C54 H54 119.798 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 -0.3(4) no . . . .
N1 S1 S2 N2 0.4(3) no . . . .
S1 S2 N2 C1 -0.5(5) no . . . .
S4 S3 N3 C14 -0.7(4) no . . . .
N3 S3 S4 N4 0.4(3) no . . . .
S3 S4 N4 C14 -0.2(5) no . . . .
S6 S5 N5 C15 0.5(5) no . . . .
N5 S5 S6 N6 -1.3(3) no . . . .
S5 S6 N6 C15 1.8(5) no . . . .
S8 S7 N7 C28 0.0(5) no . . . .
N7 S7 S8 N8 -0.4(3) no . . . .
S7 S8 N8 C28 0.7(5) no . . . .
S10 S9 N9 C29 -0.4(5) no . . . .
N9 S9 S10 N10 0.4(3) no . . . .
S9 S10 N10 C29 -0.4(6) no . . . .
S12 S11 N11 C42 -1.0(5) no . . . .
N11 S11 S12 N12 1.0(3) no . . . .
S11 S12 N12 C42 -0.9(5) no . . . .
S14 S13 N13 C43 1.1(6) no . . . .
N13 S13 S14 N14 -0.7(3) no . . . .
S13 S14 N14 C43 0.3(5) no . . . .
S16 S15 N15 C56 3.0(5) no . . . .
N15 S15 S16 N16 -2.6(3) no . . . .
S15 S16 N16 C56 1.8(5) no . . . .
S1 N1 C1 N2 0.0(9) no . . . .
S1 N1 C1 C2 178.7(4) no . . . .
S2 N2 C1 N1 0.4(9) no . . . .
S2 N2 C1 C2 -178.3(4) no . . . .
S3 N3 C14 N4 0.7(9) no . . . .
S3 N3 C14 C13 -179.7(4) no . . . .
S4 N4 C14 N3 -0.3(9) no . . . .
S4 N4 C14 C13 -179.8(4) no . . . .
S5 N5 C15 N6 0.8(9) no . . . .
S5 N5 C15 C16 178.9(4) no . . . .
S6 N6 C15 N5 -2.0(9) no . . . .
S6 N6 C15 C16 179.9(4) no . . . .
S7 N7 C28 N8 0.5(9) no . . . .
S7 N7 C28 C27 179.3(4) no . . . .
S8 N8 C28 N7 -0.9(9) no . . . .
S8 N8 C28 C27 -179.7(4) no . . . .
S9 N9 C29 N10 0.1(10) no . . . .
S9 N9 C29 C30 179.9(5) no . . . .
S10 N10 C29 N9 0.3(10) no . . . .
S10 N10 C29 C30 -179.5(5) no . . . .
S11 N11 C42 N12 0.6(9) no . . . .
S11 N11 C42 C41 -176.9(5) no . . . .
S12 N12 C42 N11 0.4(9) no . . . .
S12 N12 C42 C41 177.9(5) no . . . .
S13 N13 C43 N14 -1.2(10) no . . . .
S13 N13 C43 C44 178.3(5) no . . . .
S14 N14 C43 N13 0.5(10) no . . . .
S14 N14 C43 C44 -179.0(5) no . . . .
S15 N15 C56 N16 -2.5(9) no . . . .
S15 N15 C56 C55 178.5(5) no . . . .
S16 N16 C56 N15 -0.0(9) no . . . .
S16 N16 C56 C55 179.0(4) no . . . .
N1 C1 C2 C3 18.1(9) no . . . .
N1 C1 C2 C5 -161.4(6) no . . . .
N2 C1 C2 C3 -163.1(6) no . . . .
N2 C1 C2 C5 17.4(9) no . . . .
C1 C2 C3 C4 179.7(6) no . . . .
C1 C2 C5 C6 -179.6(6) no . . . .
C3 C2 C5 C6 0.9(10) no . . . .
C5 C2 C3 C4 -0.9(10) no . . . .
C2 C3 C4 C7 1.3(10) no . . . .
C3 C4 C7 C6 -1.7(10) no . . . .
C3 C4 C7 C8 177.6(6) no . . . .
C2 C5 C6 C7 -1.4(10) no . . . .
C5 C6 C7 C4 1.8(9) no . . . .
C5 C6 C7 C8 -177.5(6) no . . . .
C4 C7 C8 C9 -39.7(9) no . . . .
C4 C7 C8 C11 144.8(6) no . . . .
C6 C7 C8 C9 139.6(6) no . . . .
C6 C7 C8 C11 -35.9(9) no . . . .
C7 C8 C9 C10 -175.7(6) no . . . .
C7 C8 C11 C12 175.3(6) no . . . .
C9 C8 C11 C12 -0.3(9) no . . . .
C11 C8 C9 C10 -0.0(9) no . . . .
C8 C9 C10 C13 0.6(10) no . . . .
C9 C10 C13 C12 -0.9(10) no . . . .
C9 C10 C13 C14 175.2(6) no . . . .
C8 C11 C12 C13 0.0(10) no . . . .
C11 C12 C13 C10 0.6(10) no . . . .
C11 C12 C13 C14 -175.5(6) no . . . .
C10 C13 C14 N3 20.9(10) no . . . .
C10 C13 C14 N4 -159.6(6) no . . . .
C12 C13 C14 N3 -163.2(6) no . . . .
C12 C13 C14 N4 16.4(10) no . . . .
N5 C15 C16 C17 -16.1(10) no . . . .
N5 C15 C16 C19 161.4(6) no . . . .
N6 C15 C16 C17 162.0(6) no . . . .
N6 C15 C16 C19 -20.5(10) no . . . .
C15 C16 C17 C18 179.1(6) no . . . .
C15 C16 C19 C20 -178.0(6) no . . . .
C17 C16 C19 C20 -0.5(10) no . . . .
C19 C16 C17 C18 1.5(10) no . . . .
C16 C17 C18 C21 -0.8(10) no . . . .
C17 C18 C21 C20 -0.9(10) no . . . .
C17 C18 C21 C22 -177.0(6) no . . . .
C16 C19 C20 C21 -1.2(10) no . . . .
C19 C20 C21 C18 1.9(10) no . . . .
C19 C20 C21 C22 178.1(6) no . . . .
C18 C21 C22 C23 37.8(9) no . . . .
C18 C21 C22 C25 -143.9(7) no . . . .
C20 C21 C22 C23 -138.3(7) no . . . .
C20 C21 C22 C25 40.0(9) no . . . .
C21 C22 C23 C24 177.6(6) no . . . .
C21 C22 C25 C26 -177.5(6) no . . . .
C23 C22 C25 C26 0.8(10) no . . . .
C25 C22 C23 C24 -0.7(10) no . . . .
C22 C23 C24 C27 -0.4(10) no . . . .
C23 C24 C27 C26 1.5(10) no . . . .
C23 C24 C27 C28 -176.7(6) no . . . .
C22 C25 C26 C27 0.2(10) no . . . .
C25 C26 C27 C24 -1.4(10) no . . . .
C25 C26 C27 C28 176.8(6) no . . . .
C24 C27 C28 N7 -18.6(10) no . . . .
C24 C27 C28 N8 160.2(6) no . . . .
C26 C27 C28 N7 163.2(6) no . . . .
C26 C27 C28 N8 -17.9(10) no . . . .
N9 C29 C30 C31 16.8(10) no . . . .
N9 C29 C30 C33 -164.4(6) no . . . .
N10 C29 C30 C31 -163.4(7) no . . . .
N10 C29 C30 C33 15.4(11) no . . . .
C29 C30 C31 C32 -179.2(6) no . . . .
C29 C30 C33 C34 179.7(6) no . . . .
C31 C30 C33 C34 -1.6(10) no . . . .
C33 C30 C31 C32 1.9(10) no . . . .
C30 C31 C32 C35 -0.7(10) no . . . .
C31 C32 C35 C34 -1.0(10) no . . . .
C31 C32 C35 C36 179.1(6) no . . . .
C30 C33 C34 C35 -0.1(10) no . . . .
C33 C34 C35 C32 1.4(10) no . . . .
C33 C34 C35 C36 -178.7(6) no . . . .
C32 C35 C36 C37 -40.0(9) no . . . .
C32 C35 C36 C39 143.5(6) no . . . .
C34 C35 C36 C37 140.0(6) no . . . .
C34 C35 C36 C39 -36.4(9) no . . . .
C35 C36 C37 C38 -176.3(6) no . . . .
C35 C36 C39 C40 176.1(6) no . . . .
C37 C36 C39 C40 -0.3(9) no . . . .
C39 C36 C37 C38 0.3(9) no . . . .
C36 C37 C38 C41 -0.8(10) no . . . .
C37 C38 C41 C40 1.3(9) no . . . .
C37 C38 C41 C42 177.5(6) no . . . .
C36 C39 C40 C41 0.9(10) no . . . .
C39 C40 C41 C38 -1.3(9) no . . . .
C39 C40 C41 C42 -177.6(5) no . . . .
C38 C41 C42 N11 16.9(10) no . . . .
C38 C41 C42 N12 -160.6(6) no . . . .
C40 C41 C42 N11 -166.9(6) no . . . .
C40 C41 C42 N12 15.6(9) no . . . .
N13 C43 C44 C45 -16.9(11) no . . . .
N13 C43 C44 C47 157.8(7) no . . . .
N14 C43 C44 C45 162.6(7) no . . . .
N14 C43 C44 C47 -22.7(10) no . . . .
C43 C44 C45 C46 175.5(6) no . . . .
C43 C44 C47 C48 -175.7(6) no . . . .
C45 C44 C47 C48 -0.8(10) no . . . .
C47 C44 C45 C46 0.8(10) no . . . .
C44 C45 C46 C49 -1.6(11) no . . . .
C45 C46 C49 C48 2.4(10) no . . . .
C45 C46 C49 C50 -175.9(6) no . . . .
C44 C47 C48 C49 1.6(10) no . . . .
C47 C48 C49 C46 -2.4(10) no . . . .
C47 C48 C49 C50 175.9(6) no . . . .
C46 C49 C50 C51 38.5(9) no . . . .
C46 C49 C50 C53 -144.5(7) no . . . .
C48 C49 C50 C51 -139.8(6) no . . . .
C48 C49 C50 C53 37.2(9) no . . . .
C49 C50 C51 C52 178.1(6) no . . . .
C49 C50 C53 C54 -178.3(6) no . . . .
C51 C50 C53 C54 -1.2(10) no . . . .
C53 C50 C51 C52 1.1(10) no . . . .
C50 C51 C52 C55 -1.0(11) no . . . .
C51 C52 C55 C54 1.0(10) no . . . .
C51 C52 C55 C56 -178.3(6) no . . . .
C50 C53 C54 C55 1.3(10) no . . . .
C53 C54 C55 C52 -1.2(10) no . . . .
C53 C54 C55 C56 178.2(6) no . . . .
C52 C55 C56 N15 -19.9(9) no . . . .
C52 C55 C56 N16 161.1(6) no . . . .
C54 C55 C56 N15 160.8(6) no . . . .
C54 C55 C56 N16 -18.3(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.821(10) no . .
N2 C5 2.869(10) no . .
N3 C10 2.888(10) no . .
N4 C12 2.857(10) no . .
N5 C17 2.841(7) no . .
N6 C19 2.883(7) no . .
N7 C24 2.876(7) no . .
N8 C26 2.849(8) no . .
N9 C31 2.805(10) no . .
N10 C33 2.898(10) no . .
N11 C38 2.856(10) no . .
N12 C40 2.838(10) no . .
N13 C45 2.872(8) no . .
N14 C47 2.873(8) no . .
N15 C52 2.878(8) no . .
N16 C54 2.842(8) no . .
C2 C7 2.813(10) no . .
C3 C6 2.771(9) no . .
C4 C5 2.782(9) no . .
C4 C9 3.017(10) no . .
C6 C11 3.018(10) no . .
C8 C13 2.822(10) no . .
C9 C12 2.762(9) no . .
C10 C11 2.776(8) no . .
C16 C21 2.800(7) no . .
C17 C20 2.752(10) no . .
C18 C19 2.789(9) no . .
C18 C23 3.006(8) no . .
C20 C25 3.032(8) no . .
C22 C27 2.803(8) no . .
C23 C26 2.775(10) no . .
C24 C25 2.785(9) no . .
C30 C35 2.814(11) no . .
C31 C34 2.775(9) no . .
C32 C33 2.767(8) no . .
C32 C37 3.016(10) no . .
C34 C39 3.038(10) no . .
C36 C41 2.821(10) no . .
C37 C40 2.778(9) no . .
C38 C39 2.776(8) no . .
C44 C49 2.813(8) no . .
C45 C48 2.768(10) no . .
C46 C47 2.793(10) no . .
C46 C51 3.037(9) no . .
C48 C53 2.981(8) no . .
C50 C55 2.794(8) no . .
C51 C54 2.764(10) no . .
C52 C53 2.781(10) no . .
S1 S4 3.175(3) no . 2_656
S1 S15 3.336(3) no . 2_645
S1 N15 3.379(7) no . 2_645
S2 S3 3.142(3) no . 2_656
S2 S5 3.307(3) no . .
S2 N15 3.145(7) no . 2_645
S3 S2 3.142(3) no . 2_646
S3 S8 3.235(3) no . 1_656
S3 N2 3.542(7) no . 2_646
S3 N14 3.043(7) no . 2_646
S3 C47 3.569(7) no . 2_646
S4 S1 3.175(3) no . 2_646
S4 S14 3.231(3) no . 2_646
S4 N1 3.579(7) no . 2_646
S4 N14 3.238(7) no . 2_646
S5 S2 3.307(3) no . .
S5 S8 3.174(3) no . 2_555
S5 N2 3.380(5) no . .
S6 S7 3.139(3) no . 2_555
S6 S9 3.339(3) no . .
S6 N2 3.122(6) no . .
S7 S6 3.139(3) no . 2_545
S7 S12 3.275(3) no . 1_554
S7 N3 3.056(6) no . 1_454
S7 N6 3.542(6) no . 2_545
S7 C10 3.531(6) no . 1_454
S8 S3 3.235(3) no . 1_454
S8 S5 3.174(3) no . 2_545
S8 N3 3.218(5) no . 1_454
S8 N5 3.599(7) no . 2_545
S9 S6 3.339(3) no . .
S9 S12 3.232(4) no . 2_556
S9 N6 3.448(6) no . .
S9 C9 3.564(6) no . 2_656
S10 S11 3.236(4) no . 2_556
S10 S13 3.180(3) no . 1_455
S10 N6 3.125(7) no . .
S11 S10 3.236(4) no . 2_546
S11 S16 3.365(3) no . 1_556
S11 N7 3.084(7) no . 1_556
S11 C24 3.520(7) no . 1_556
S12 S7 3.275(3) no . 1_556
S12 S9 3.232(4) no . 2_546
S12 N7 3.213(7) no . 1_556
S13 S10 3.180(3) no . 1_655
S13 S16 3.228(4) no . 2_645
S13 N10 3.267(6) no . 1_655
S14 S4 3.231(3) no . 2_656
S14 S15 3.241(4) no . 2_645
S14 N10 3.008(6) no . 1_655
S14 N15 3.574(7) no . 2_645
S15 S1 3.336(3) no . 2_655
S15 S14 3.241(4) no . 2_655
S15 N11 3.182(6) no . 1_554
S16 S11 3.365(3) no . 1_554
S16 S13 3.228(4) no . 2_655
S16 N11 3.333(5) no . 1_554
N1 S4 3.579(7) no . 2_656
N1 N4 3.302(9) no . 2_656
N1 C14 3.568(10) no . 2_656
N2 S3 3.542(7) no . 2_656
N2 S5 3.380(5) no . .
N2 S6 3.122(6) no . .
N2 N3 3.268(9) no . 2_656
N3 S7 3.056(6) no . 1_656
N3 S8 3.218(5) no . 1_656
N3 N2 3.268(9) no . 2_646
N3 C1 3.512(9) no . 2_646
N4 N1 3.302(9) no . 2_646
N4 C1 3.587(9) no . 2_646
N5 S8 3.599(7) no . 2_555
N5 N8 3.314(10) no . 2_555
N5 C28 3.590(10) no . 2_555
N6 S7 3.542(6) no . 2_555
N6 S9 3.448(6) no . .
N6 S10 3.125(7) no . .
N6 N7 3.250(9) no . 2_555
N6 C28 3.585(10) no . 2_555
N7 S11 3.084(7) no . 1_554
N7 S12 3.213(7) no . 1_554
N7 N6 3.250(9) no . 2_545
N7 C15 3.541(9) no . 2_545
N8 N5 3.314(10) no . 2_545
N8 C15 3.594(9) no . 2_545
N9 N12 3.371(10) no . 2_556
N10 S13 3.267(6) no . 1_455
N10 S14 3.008(6) no . 1_455
N10 N11 3.396(10) no . 2_556
N11 S15 3.182(6) no . 1_556
N11 S16 3.333(5) no . 1_556
N11 N10 3.396(10) no . 2_546
N12 N9 3.371(10) no . 2_546
N13 N16 3.346(10) no . 2_645
N14 S3 3.043(7) no . 2_656
N14 S4 3.238(7) no . 2_656
N14 N15 3.310(10) no . 2_645
N14 C56 3.567(10) no . 2_645
N15 S1 3.379(7) no . 2_655
N15 S2 3.145(7) no . 2_655
N15 S14 3.574(7) no . 2_655
N15 N14 3.310(10) no . 2_655
N16 N13 3.346(10) no . 2_655
C1 N3 3.512(9) no . 2_656
C1 N4 3.587(9) no . 2_656
C1 C14 3.333(10) no . 2_656
C2 C10 3.347(10) no . 2_656
C2 C12 3.444(9) no . 2_646
C2 C13 3.480(9) no . 2_656
C3 C10 3.517(9) no . 2_656
C3 C12 3.590(10) no . 2_646
C3 C12 3.542(10) no . 2_656
C3 C13 3.387(10) no . 2_656
C4 C8 3.417(10) no . 2_656
C4 C9 3.525(9) no . 2_656
C4 C11 3.559(10) no . 2_646
C4 C11 3.572(10) no . 2_656
C5 C10 3.477(10) no . 2_656
C6 C8 3.440(9) no . 2_646
C6 C9 3.504(9) no . 2_656
C7 C8 3.555(10) no . 2_646
C7 C8 3.577(10) no . 2_656
C7 C9 3.407(9) no . 2_656
C7 C11 3.536(10) no . 2_646
C8 C4 3.417(10) no . 2_646
C8 C6 3.440(9) no . 2_656
C8 C7 3.577(10) no . 2_646
C8 C7 3.555(10) no . 2_656
C9 S9 3.564(6) no . 2_646
C9 C4 3.525(9) no . 2_646
C9 C6 3.504(9) no . 2_646
C9 C7 3.407(9) no . 2_646
C10 S7 3.531(6) no . 1_656
C10 C2 3.347(10) no . 2_646
C10 C3 3.517(9) no . 2_646
C10 C5 3.477(10) no . 2_646
C11 C4 3.572(10) no . 2_646
C11 C4 3.559(10) no . 2_656
C11 C7 3.536(10) no . 2_656
C12 C2 3.444(9) no . 2_656
C12 C3 3.542(10) no . 2_646
C12 C3 3.590(10) no . 2_656
C13 C2 3.480(9) no . 2_646
C13 C3 3.387(10) no . 2_646
C14 N1 3.568(10) no . 2_646
C14 C1 3.333(10) no . 2_646
C15 N7 3.541(9) no . 2_555
C15 N8 3.594(9) no . 2_555
C15 C28 3.354(10) no . 2_555
C16 C24 3.338(10) no . 2_555
C16 C26 3.439(10) no . 2_545
C16 C27 3.449(10) no . 2_555
C17 C24 3.541(9) no . 2_555
C17 C26 3.525(9) no . 2_555
C17 C27 3.384(9) no . 2_555
C18 C22 3.421(10) no . 2_555
C18 C23 3.571(10) no . 2_555
C18 C25 3.568(10) no . 2_545
C18 C25 3.562(10) no . 2_555
C19 C24 3.464(10) no . 2_555
C19 C27 3.597(10) no . 2_545
C20 C22 3.397(10) no . 2_545
C20 C23 3.513(10) no . 2_555
C20 C25 3.583(10) no . 2_545
C21 C22 3.588(10) no . 2_545
C21 C22 3.540(10) no . 2_555
C21 C23 3.412(10) no . 2_555
C21 C25 3.513(10) no . 2_545
C22 C18 3.421(10) no . 2_545
C22 C20 3.397(10) no . 2_555
C22 C21 3.540(10) no . 2_545
C22 C21 3.588(10) no . 2_555
C23 C18 3.571(10) no . 2_545
C23 C20 3.513(10) no . 2_545
C23 C21 3.412(10) no . 2_545
C24 S11 3.520(7) no . 1_554
C24 C16 3.338(10) no . 2_545
C24 C17 3.541(9) no . 2_545
C24 C19 3.464(10) no . 2_545
C25 C18 3.562(10) no . 2_545
C25 C18 3.568(10) no . 2_555
C25 C20 3.583(10) no . 2_555
C25 C21 3.513(10) no . 2_555
C26 C16 3.439(10) no . 2_555
C26 C17 3.525(9) no . 2_545
C27 C16 3.449(10) no . 2_545
C27 C17 3.384(9) no . 2_545
C27 C19 3.597(10) no . 2_555
C28 N5 3.590(10) no . 2_545
C28 N6 3.585(10) no . 2_545
C28 C15 3.354(10) no . 2_545
C29 C42 3.443(11) no . 2_556
C30 C38 3.438(10) no . 2_556
C30 C40 3.399(10) no . 2_546
C30 C41 3.523(9) no . 2_556
C31 C40 3.497(10) no . 2_556
C31 C41 3.416(10) no . 2_556
C32 C36 3.461(9) no . 2_556
C32 C39 3.589(10) no . 2_546
C32 C39 3.537(10) no . 2_556
C33 C38 3.518(10) no . 2_556
C33 C40 3.572(9) no . 2_546
C33 C41 3.509(10) no . 2_546
C34 C36 3.368(9) no . 2_546
C34 C37 3.573(10) no . 2_546
C34 C37 3.551(10) no . 2_556
C34 C39 3.545(9) no . 2_546
C35 C36 3.551(10) no . 2_546
C35 C36 3.574(10) no . 2_556
C35 C37 3.473(10) no . 2_556
C35 C39 3.471(10) no . 2_546
C36 C32 3.461(9) no . 2_546
C36 C34 3.368(9) no . 2_556
C36 C35 3.574(10) no . 2_546
C36 C35 3.551(10) no . 2_556
C37 C34 3.551(10) no . 2_546
C37 C34 3.573(10) no . 2_556
C37 C35 3.473(10) no . 2_546
C38 C30 3.438(10) no . 2_546
C38 C33 3.518(10) no . 2_546
C39 C32 3.537(10) no . 2_546
C39 C32 3.589(10) no . 2_556
C39 C34 3.545(9) no . 2_556
C39 C35 3.471(10) no . 2_556
C40 C30 3.399(10) no . 2_556
C40 C31 3.497(10) no . 2_546
C40 C33 3.572(9) no . 2_556
C41 C30 3.523(9) no . 2_546
C41 C31 3.416(10) no . 2_546
C41 C33 3.509(10) no . 2_556
C42 C29 3.443(11) no . 2_546
C43 C56 3.388(11) no . 2_645
C44 C52 3.586(10) no . 2_655
C44 C54 3.387(10) no . 2_645
C44 C55 3.511(10) no . 2_645
C45 C54 3.550(10) no . 2_645
C45 C54 3.576(10) no . 2_655
C45 C55 3.430(10) no . 2_655
C46 C50 3.505(10) no . 2_655
C46 C53 3.516(10) no . 2_655
C47 S3 3.569(7) no . 2_656
C47 C52 3.486(10) no . 2_645
C47 C54 3.513(10) no . 2_645
C47 C55 3.366(10) no . 2_645
C48 C50 3.400(10) no . 2_645
C48 C51 3.539(10) no . 2_645
C48 C51 3.585(10) no . 2_655
C48 C53 3.549(10) no . 2_645
C49 C50 3.562(9) no . 2_645
C49 C50 3.563(9) no . 2_655
C49 C51 3.436(10) no . 2_655
C49 C53 3.440(10) no . 2_645
C50 C46 3.505(10) no . 2_645
C50 C48 3.400(10) no . 2_655
C50 C49 3.563(9) no . 2_645
C50 C49 3.562(9) no . 2_655
C51 C48 3.585(10) no . 2_645
C51 C48 3.539(10) no . 2_655
C51 C49 3.436(10) no . 2_645
C52 C44 3.586(10) no . 2_645
C52 C47 3.486(10) no . 2_655
C53 C46 3.516(10) no . 2_645
C53 C48 3.549(10) no . 2_655
C53 C49 3.440(10) no . 2_655
C54 C44 3.387(10) no . 2_655
C54 C45 3.576(10) no . 2_645
C54 C45 3.550(10) no . 2_655
C54 C47 3.513(10) no . 2_655
C55 C44 3.511(10) no . 2_655
C55 C45 3.430(10) no . 2_645
C55 C47 3.366(10) no . 2_655
C56 N14 3.567(10) no . 2_655
C56 C43 3.388(11) no . 2_655
N1 H3 2.5058 no . .
N2 H5 2.5836 no . .
N3 H10 2.5977 no . .
N4 H12 2.5690 no . .
N5 H17 2.5295 no . .
N6 H19 2.5933 no . .
N7 H24 2.5664 no . .
N8 H26 2.5531 no . .
N9 H31 2.4930 no . .
N10 H33 2.6065 no . .
N11 H38 2.5622 no . .
N12 H40 2.5330 no . .
N13 H45 2.5809 no . .
N14 H47 2.5772 no . .
N15 H52 2.5857 no . .
N16 H54 2.5460 no . .
C1 H3 2.6332 no . .
C1 H5 2.6762 no . .
C2 H4 3.2711 no . .
C2 H6 3.2661 no . .
C3 H5 3.2671 no . .
C4 H6 3.2661 no . .
C4 H9 2.7525 no . .
C5 H3 3.2632 no . .
C6 H4 3.2639 no . .
C6 H11 2.7933 no . .
C7 H3 3.2816 no . .
C7 H5 3.2773 no . .
C7 H9 2.6595 no . .
C7 H11 2.6644 no . .
C8 H4 2.6672 no . .
C8 H6 2.6614 no . .
C8 H10 3.2718 no . .
C8 H12 3.2699 no . .
C9 H4 2.7882 no . .
C9 H11 3.2615 no . .
C10 H12 3.2721 no . .
C11 H6 2.7627 no . .
C11 H9 3.2553 no . .
C12 H10 3.2712 no . .
C13 H9 3.2594 no . .
C13 H11 3.2836 no . .
C14 H10 2.6685 no . .
C14 H12 2.6613 no . .
C15 H17 2.6473 no . .
C15 H19 2.6654 no . .
C16 H18 3.2748 no . .
C16 H20 3.2534 no . .
C17 H19 3.2608 no . .
C18 H20 3.2559 no . .
C18 H23 2.7532 no . .
C19 H17 3.2551 no . .
C20 H18 3.2623 no . .
C20 H25 2.8173 no . .
C21 H17 3.2521 no . .
C21 H19 3.2858 no . .
C21 H23 2.6656 no . .
C21 H25 2.6843 no . .
C22 H18 2.6657 no . .
C22 H20 2.6541 no . .
C22 H24 3.2826 no . .
C22 H26 3.2664 no . .
C23 H18 2.7757 no . .
C23 H25 3.2822 no . .
C24 H26 3.2590 no . .
C25 H20 2.7805 no . .
C25 H23 3.2796 no . .
C26 H24 3.2599 no . .
C27 H23 3.2686 no . .
C27 H25 3.2667 no . .
C28 H24 2.6434 no . .
C28 H26 2.6564 no . .
C29 H31 2.6345 no . .
C29 H33 2.6808 no . .
C30 H32 3.2650 no . .
C30 H34 3.2526 no . .
C31 H33 3.2692 no . .
C32 H34 3.2709 no . .
C32 H37 2.7542 no . .
C33 H31 3.2720 no . .
C34 H32 3.2726 no . .
C34 H39 2.8121 no . .
C35 H31 3.2808 no . .
C35 H33 3.2704 no . .
C35 H37 2.6359 no . .
C35 H39 2.6812 no . .
C36 H32 2.6805 no . .
C36 H34 2.6704 no . .
C36 H38 3.2884 no . .
C36 H40 3.2712 no . .
C37 H32 2.7900 no . .
C37 H39 3.2628 no . .
C38 H40 3.2688 no . .
C39 H34 2.7872 no . .
C39 H37 3.2620 no . .
C40 H38 3.2685 no . .
C41 H37 3.2792 no . .
C41 H39 3.2695 no . .
C42 H38 2.6652 no . .
C42 H40 2.6379 no . .
C43 H45 2.6646 no . .
C43 H47 2.6478 no . .
C44 H46 3.2703 no . .
C44 H48 3.2798 no . .
C45 H47 3.2704 no . .
C46 H48 3.2676 no . .
C46 H51 2.7855 no . .
C47 H45 3.2675 no . .
C48 H46 3.2707 no . .
C48 H53 2.7350 no . .
C49 H45 3.2626 no . .
C49 H47 3.2896 no . .
C49 H51 2.6646 no . .
C49 H53 2.6477 no . .
C50 H46 2.6914 no . .
C50 H48 2.6356 no . .
C50 H52 3.2898 no . .
C50 H54 3.2498 no . .
C51 H46 2.8258 no . .
C51 H53 3.2588 no . .
C52 H54 3.2739 no . .
C53 H48 2.7095 no . .
C53 H51 3.2537 no . .
C54 H52 3.2755 no . .
C55 H51 3.2582 no . .
C55 H53 3.2548 no . .
C56 H52 2.6726 no . .
C56 H54 2.6511 no . .
H3 H4 2.3172 no . .
H4 H9 2.3740 no . .
H5 H6 2.3365 no . .
H6 H11 2.3788 no . .
H9 H10 2.2890 no . .
H11 H12 2.3302 no . .
H17 H18 2.3252 no . .
H18 H23 2.3703 no . .
H19 H20 2.3290 no . .
H20 H25 2.4238 no . .
H23 H24 2.3276 no . .
H25 H26 2.3245 no . .
H31 H32 2.3176 no . .
H32 H37 2.3760 no . .
H33 H34 2.2862 no . .
H34 H39 2.4068 no . .
H37 H38 2.3312 no . .
H39 H40 2.3207 no . .
H45 H46 2.3183 no . .
H46 H51 2.4297 no . .
H47 H48 2.3393 no . .
H48 H53 2.2991 no . .
H51 H52 2.3247 no . .
H53 H54 2.3135 no . .
S1 H33 3.1902 no . 1_655
S1 H34 2.9302 no . 1_655
S1 H37 3.3664 no . 2_646
S2 H47 3.3523 no . .
S2 H52 3.0227 no . 2_645
S3 H47 2.8212 no . 2_646
S4 H33 3.4148 no . 2_546
S4 H34 3.2147 no . 2_546
S4 H37 3.0491 no . .
S4 H38 3.2191 no . .
S5 H47 3.1731 no . .
S5 H48 2.8903 no . .
S5 H51 3.3856 no . 2_645
S6 H5 3.0068 no . .
S6 H10 3.4279 no . 2_656
S7 H10 2.7528 no . 1_454
S8 H47 3.5512 no . 2_545
S8 H48 3.2222 no . 2_545
S8 H51 3.0677 no . 1_455
S8 H52 3.2111 no . 1_455
S9 H6 3.3325 no . .
S9 H9 2.8291 no . 2_656
S9 H10 3.1289 no . 2_656
S10 H19 3.0786 no . .
S10 H24 3.3540 no . 2_555
S11 H24 2.7712 no . 1_556
S12 H5 3.2330 no . 2_556
S12 H6 3.1179 no . 2_556
S12 H9 3.3351 no . 1_455
S13 H19 3.3901 no . 1_655
S13 H20 3.2210 no . 1_655
S13 H23 3.0282 no . 2_655
S13 H24 3.2660 no . 2_655
S14 H33 2.8434 no . 1_655
S14 H38 3.5924 no . 2_656
S15 H33 3.5710 no . 2_555
S15 H38 2.9175 no . 1_554
S16 H19 3.2020 no . 2_555
S16 H20 2.9628 no . 2_555
S16 H23 3.4072 no . .
N1 H32 2.7392 no . 2_646
N1 H34 2.8627 no . 1_655
N1 H37 3.4308 no . 2_646
N4 H34 3.2183 no . 2_546
N4 H37 2.8551 no . .
N4 H39 2.8494 no . 2_546
N5 H46 2.7764 no . 2_645
N5 H48 2.8659 no . .
N5 H51 3.3672 no . 2_645
N8 H48 3.2569 no . 2_545
N8 H51 2.8506 no . 1_455
N8 H53 2.7976 no . 2_545
N9 H6 3.3063 no . .
N9 H9 2.8228 no . 2_656
N9 H11 2.7803 no . .
N12 H4 2.8366 no . 1_455
N12 H6 2.8585 no . 2_556
N12 H9 3.3947 no . 1_455
N13 H20 3.1993 no . 1_655
N13 H23 2.8829 no . 2_655
N13 H25 2.7915 no . 1_655
N16 H18 2.7551 no . .
N16 H20 2.8675 no . 2_555
N16 H23 3.4573 no . .
C2 H10 3.3794 no . 2_656
C2 H12 3.5397 no . 2_646
C3 H12 3.5037 no . 2_646
C3 H31 2.9152 no . 2_646
C3 H32 3.3483 no . 2_646
C3 H40 3.2747 no . 1_655
C4 H6 3.5453 no . 2_656
C4 H11 3.3586 no . 2_646
C4 H31 3.0189 no . 2_646
C4 H40 3.2541 no . 1_655
C5 H10 3.3053 no . 2_656
C6 H4 3.4608 no . 2_646
C6 H9 3.3296 no . 2_656
C7 H9 3.4156 no . 2_656
C7 H11 3.5347 no . 2_646
C8 H4 3.4484 no . 2_646
C8 H6 3.5749 no . 2_656
C9 H6 3.5721 no . 2_656
C10 H5 3.4864 no . 2_656
C11 H4 3.4223 no . 2_646
C11 H31 3.1960 no . .
C11 H40 3.0178 no . 2_546
C12 H3 3.3958 no . 2_646
C12 H31 3.2763 no . .
C12 H32 3.5797 no . .
C12 H39 3.2037 no . 2_546
C12 H40 3.0600 no . 2_546
C13 H3 3.4354 no . 2_646
C16 H24 3.3902 no . 2_555
C16 H26 3.5006 no . 2_545
C17 H26 3.4869 no . 2_545
C17 H45 2.9561 no . 2_645
C17 H46 3.2364 no . 2_645
C17 H54 3.2423 no . .
C18 H20 3.4538 no . 2_555
C18 H25 3.3442 no . 2_545
C18 H45 2.9898 no . 2_645
C18 H54 3.2924 no . .
C19 H24 3.3185 no . 2_555
C20 H18 3.4704 no . 2_545
C20 H23 3.3706 no . 2_555
C21 H23 3.4567 no . 2_555
C21 H25 3.4836 no . 2_545
C22 H18 3.4862 no . 2_545
C22 H20 3.4544 no . 2_555
C23 H20 3.4777 no . 2_555
C24 H19 3.4881 no . 2_555
C25 H18 3.4419 no . 2_545
C25 H45 3.1763 no . 1_455
C25 H54 3.0274 no . 2_545
C26 H17 3.3945 no . 2_545
C26 H45 3.3066 no . 1_455
C26 H53 3.3195 no . 2_545
C26 H54 2.9975 no . 2_545
C27 H17 3.4450 no . 2_545
C30 H38 3.4905 no . 2_556
C30 H40 3.4733 no . 2_546
C31 H3 3.1885 no . 2_656
C31 H11 3.1970 no . .
C31 H12 2.9637 no . .
C31 H40 3.5164 no . 2_546
C32 H3 3.2367 no . 2_656
C32 H12 2.9517 no . .
C32 H34 3.5074 no . 2_556
C32 H39 3.3763 no . 2_546
C33 H38 3.3794 no . 2_556
C34 H32 3.5175 no . 2_546
C34 H37 3.4419 no . 2_556
C35 H37 3.5472 no . 2_556
C35 H39 3.4484 no . 2_546
C36 H32 3.5145 no . 2_546
C36 H34 3.4331 no . 2_556
C37 H34 3.4407 no . 2_556
C38 H33 3.4119 no . 2_556
C39 H3 3.0655 no . 1_455
C39 H12 3.2173 no . 2_556
C39 H32 3.4069 no . 2_546
C40 H3 3.0125 no . 1_455
C40 H4 3.3364 no . 1_455
C40 H12 3.3431 no . 2_556
C40 H31 3.3484 no . 2_546
C41 H31 3.4604 no . 2_546
C41 H33 3.4996 no . 2_556
C44 H54 3.4157 no . 2_645
C45 H17 3.2247 no . 2_655
C45 H25 3.1757 no . 1_655
C45 H26 3.0263 no . 1_655
C45 H54 3.3868 no . 2_645
C46 H17 3.1740 no . 2_655
C46 H26 2.9881 no . 1_655
C46 H53 3.4757 no . 2_645
C47 H52 3.5013 no . 2_655
C48 H51 3.4919 no . 2_655
C49 H51 3.5349 no . 2_655
C49 H53 3.4857 no . 2_645
C50 H46 3.4931 no . 2_645
C50 H48 3.4473 no . 2_655
C51 H48 3.4009 no . 2_655
C51 H53 3.5181 no . 2_645
C52 H47 3.2894 no . 2_655
C53 H17 3.0672 no . .
C53 H26 3.2739 no . 2_555
C53 H46 3.3101 no . 2_645
C53 H51 3.5625 no . 2_655
C54 H17 2.9578 no . .
C54 H18 3.4005 no . .
C54 H26 3.2983 no . 2_555
C54 H45 3.4919 no . 2_645
C55 H45 3.5274 no . 2_645
C55 H47 3.3743 no . 2_655
H3 C12 3.3958 no . 2_656
H3 C13 3.4354 no . 2_656
H3 C31 3.1885 no . 2_646
H3 C32 3.2367 no . 2_646
H3 C39 3.0655 no . 1_655
H3 C40 3.0125 no . 1_655
H3 H12 3.5696 no . 2_646
H3 H12 3.5642 no . 2_656
H3 H31 2.5927 no . 2_646
H3 H32 2.6866 no . 2_646
H3 H39 2.8171 no . 1_655
H3 H40 2.7128 no . 1_655
H4 N12 2.8366 no . 1_655
H4 C6 3.4608 no . 2_656
H4 C8 3.4484 no . 2_656
H4 C11 3.4223 no . 2_656
H4 C40 3.3364 no . 1_655
H4 H6 2.9195 no . 2_656
H4 H11 3.5354 no . 2_646
H4 H11 3.5976 no . 2_656
H4 H31 2.8013 no . 2_646
H4 H40 2.6655 no . 1_655
H5 S6 3.0068 no . .
H5 S12 3.2330 no . 2_546
H5 C10 3.4864 no . 2_646
H5 H10 3.4568 no . 2_656
H6 S9 3.3325 no . .
H6 S12 3.1179 no . 2_546
H6 N9 3.3063 no . .
H6 N12 2.8585 no . 2_546
H6 C4 3.5453 no . 2_646
H6 C8 3.5749 no . 2_646
H6 C9 3.5721 no . 2_646
H6 H4 2.9195 no . 2_646
H6 H9 3.4749 no . 2_656
H6 H40 3.4541 no . 2_546
H9 S9 2.8291 no . 2_646
H9 S12 3.3351 no . 1_655
H9 N9 2.8228 no . 2_646
H9 N12 3.3947 no . 1_655
H9 C6 3.3296 no . 2_646
H9 C7 3.4156 no . 2_646
H9 H6 3.4749 no . 2_646
H9 H11 3.0795 no . 2_646
H10 S6 3.4279 no . 2_646
H10 S7 2.7528 no . 1_656
H10 S9 3.1289 no . 2_646
H10 C2 3.3794 no . 2_646
H10 C5 3.3053 no . 2_646
H10 H5 3.4568 no . 2_646
H11 N9 2.7803 no . .
H11 C4 3.3586 no . 2_656
H11 C7 3.5347 no . 2_656
H11 C31 3.1970 no . .
H11 H4 3.5976 no . 2_646
H11 H4 3.5354 no . 2_656
H11 H9 3.0795 no . 2_656
H11 H31 2.5913 no . .
H11 H40 2.7650 no . 2_546
H12 C2 3.5397 no . 2_656
H12 C3 3.5037 no . 2_656
H12 C31 2.9637 no . .
H12 C32 2.9517 no . .
H12 C39 3.2173 no . 2_546
H12 C40 3.3431 no . 2_546
H12 H3 3.5642 no . 2_646
H12 H3 3.5696 no . 2_656
H12 H31 2.7541 no . .
H12 H32 2.7186 no . .
H12 H37 3.4841 no . .
H12 H39 2.5767 no . 2_546
H12 H40 2.8418 no . 2_546
H17 C26 3.3945 no . 2_555
H17 C27 3.4450 no . 2_555
H17 C45 3.2247 no . 2_645
H17 C46 3.1740 no . 2_645
H17 C53 3.0672 no . .
H17 C54 2.9578 no . .
H17 H26 3.5787 no . 2_545
H17 H26 3.5534 no . 2_555
H17 H45 2.6805 no . 2_645
H17 H46 2.5772 no . 2_645
H17 H53 2.8337 no . .
H17 H54 2.6512 no . .
H18 N16 2.7551 no . .
H18 C20 3.4704 no . 2_555
H18 C22 3.4862 no . 2_555
H18 C25 3.4419 no . 2_555
H18 C54 3.4005 no . .
H18 H20 2.8591 no . 2_555
H18 H25 3.5314 no . 2_545
H18 H45 2.7586 no . 2_645
H18 H54 2.7567 no . .
H19 S10 3.0786 no . .
H19 S13 3.3901 no . 1_455
H19 S16 3.2020 no . 2_545
H19 C24 3.4881 no . 2_545
H19 H24 3.4396 no . 2_555
H20 S13 3.2210 no . 1_455
H20 S16 2.9628 no . 2_545
H20 N13 3.1993 no . 1_455
H20 N16 2.8675 no . 2_545
H20 C18 3.4538 no . 2_545
H20 C22 3.4544 no . 2_545
H20 C23 3.4777 no . 2_545
H20 H18 2.8591 no . 2_545
H20 H23 3.5916 no . 2_545
H20 H23 3.5343 no . 2_555
H23 S13 3.0282 no . 2_645
H23 S16 3.4072 no . .
H23 N13 2.8829 no . 2_645
H23 N16 3.4573 no . .
H23 C20 3.3706 no . 2_545
H23 C21 3.4567 no . 2_545
H23 H20 3.5343 no . 2_545
H23 H20 3.5916 no . 2_555
H23 H25 3.0573 no . 2_545
H23 H45 3.5667 no . 2_645
H24 S10 3.3540 no . 2_545
H24 S11 2.7712 no . 1_554
H24 S13 3.2660 no . 2_645
H24 C16 3.3902 no . 2_545
H24 C19 3.3185 no . 2_545
H24 H19 3.4396 no . 2_545
H25 N13 2.7915 no . 1_455
H25 C18 3.3442 no . 2_555
H25 C21 3.4836 no . 2_555
H25 C45 3.1757 no . 1_455
H25 H18 3.5314 no . 2_555
H25 H23 3.0573 no . 2_555
H25 H45 2.5381 no . 1_455
H25 H54 2.7934 no . 2_545
H26 C16 3.5006 no . 2_555
H26 C17 3.4869 no . 2_555
H26 C45 3.0263 no . 1_455
H26 C46 2.9881 no . 1_455
H26 C53 3.2739 no . 2_545
H26 C54 3.2983 no . 2_545
H26 H17 3.5534 no . 2_545
H26 H17 3.5787 no . 2_555
H26 H45 2.7967 no . 1_455
H26 H46 2.7528 no . 1_455
H26 H51 3.4413 no . 1_455
H26 H53 2.6897 no . 2_545
H26 H54 2.7370 no . 2_545
H31 C3 2.9152 no . 2_656
H31 C4 3.0189 no . 2_656
H31 C11 3.1960 no . .
H31 C12 3.2763 no . .
H31 C40 3.3484 no . 2_556
H31 C41 3.4604 no . 2_556
H31 H3 2.5927 no . 2_656
H31 H4 2.8013 no . 2_656
H31 H11 2.5913 no . .
H31 H12 2.7541 no . .
H31 H40 3.4541 no . 2_556
H32 N1 2.7392 no . 2_656
H32 C3 3.3482 no . 2_656
H32 C12 3.5797 no . .
H32 C34 3.5175 no . 2_556
H32 C36 3.5145 no . 2_556
H32 C39 3.4069 no . 2_556
H32 H3 2.6866 no . 2_656
H32 H12 2.7186 no . .
H32 H34 2.9123 no . 2_556
H32 H39 3.5849 no . 2_546
H32 H39 3.5415 no . 2_556
H33 S1 3.1902 no . 1_455
H33 S4 3.4148 no . 2_556
H33 S14 2.8434 no . 1_455
H33 S15 3.5710 no . 2_545
H33 C38 3.4119 no . 2_546
H33 C41 3.4996 no . 2_546
H33 H38 3.4949 no . 2_556
H34 S1 2.9302 no . 1_455
H34 S4 3.2147 no . 2_556
H34 N1 2.8627 no . 1_455
H34 N4 3.2183 no . 2_556
H34 C32 3.5074 no . 2_546
H34 C36 3.4331 no . 2_546
H34 C37 3.4407 no . 2_546
H34 H32 2.9123 no . 2_546
H34 H37 3.5642 no . 2_546
H34 H37 3.5586 no . 2_556
H37 S1 3.3664 no . 2_656
H37 S4 3.0491 no . .
H37 N1 3.4308 no . 2_656
H37 N4 2.8551 no . .
H37 C34 3.4419 no . 2_546
H37 C35 3.5472 no . 2_546
H37 H12 3.4841 no . .
H37 H34 3.5586 no . 2_546
H37 H34 3.5642 no . 2_556
H37 H39 3.0699 no . 2_546
H38 S4 3.2191 no . .
H38 S14 3.5924 no . 2_646
H38 S15 2.9175 no . 1_556
H38 C30 3.4905 no . 2_546
H38 C33 3.3794 no . 2_546
H38 H33 3.4949 no . 2_546
H39 N4 2.8494 no . 2_556
H39 C12 3.2037 no . 2_556
H39 C32 3.3763 no . 2_556
H39 C35 3.4484 no . 2_556
H39 H3 2.8171 no . 1_455
H39 H12 2.5767 no . 2_556
H39 H32 3.5415 no . 2_546
H39 H32 3.5849 no . 2_556
H39 H37 3.0699 no . 2_556
H40 C3 3.2747 no . 1_455
H40 C4 3.2541 no . 1_455
H40 C11 3.0178 no . 2_556
H40 C12 3.0600 no . 2_556
H40 C30 3.4733 no . 2_556
H40 C31 3.5164 no . 2_556
H40 H3 2.7128 no . 1_455
H40 H4 2.6655 no . 1_455
H40 H6 3.4541 no . 2_556
H40 H11 2.7650 no . 2_556
H40 H12 2.8418 no . 2_556
H40 H31 3.4541 no . 2_546
H45 C17 2.9561 no . 2_655
H45 C18 2.9898 no . 2_655
H45 C25 3.1763 no . 1_655
H45 C26 3.3066 no . 1_655
H45 C54 3.4919 no . 2_655
H45 C55 3.5274 no . 2_655
H45 H17 2.6805 no . 2_655
H45 H18 2.7586 no . 2_655
H45 H23 3.5667 no . 2_655
H45 H25 2.5381 no . 1_655
H45 H26 2.7967 no . 1_655
H45 H54 3.5394 no . 2_645
H45 H54 3.5879 no . 2_655
H46 N5 2.7764 no . 2_655
H46 C17 3.2364 no . 2_655
H46 C50 3.4931 no . 2_655
H46 C53 3.3101 no . 2_655
H46 H17 2.5772 no . 2_655
H46 H26 2.7528 no . 1_655
H46 H48 3.0247 no . 2_655
H46 H53 3.4490 no . 2_655
H47 S2 3.3523 no . .
H47 S3 2.8212 no . 2_656
H47 S5 3.1731 no . .
H47 S8 3.5512 no . 2_555
H47 C52 3.2894 no . 2_645
H47 C55 3.3743 no . 2_645
H47 H52 3.4338 no . 2_645
H48 S5 2.8903 no . .
H48 S8 3.2222 no . 2_555
H48 N5 2.8659 no . .
H48 N8 3.2569 no . 2_555
H48 C50 3.4473 no . 2_645
H48 C51 3.4009 no . 2_645
H48 H46 3.0247 no . 2_645
H48 H51 3.5583 no . 2_645
H48 H51 3.5650 no . 2_655
H51 S5 3.3856 no . 2_655
H51 S8 3.0677 no . 1_655
H51 N5 3.3672 no . 2_655
H51 N8 2.8506 no . 1_655
H51 C48 3.4919 no . 2_645
H51 C49 3.5349 no . 2_645
H51 C53 3.5625 no . 2_645
H51 H26 3.4413 no . 1_655
H51 H48 3.5650 no . 2_645
H51 H48 3.5583 no . 2_655
H51 H53 2.9526 no . 2_645
H52 S2 3.0227 no . 2_655
H52 S8 3.2111 no . 1_655
H52 C47 3.5013 no . 2_645
H52 H47 3.4338 no . 2_655
H53 N8 2.7976 no . 2_555
H53 C26 3.3195 no . 2_555
H53 C46 3.4757 no . 2_655
H53 C49 3.4857 no . 2_655
H53 C51 3.5181 no . 2_655
H53 H17 2.8337 no . .
H53 H26 2.6897 no . 2_555
H53 H46 3.4490 no . 2_645
H53 H51 2.9526 no . 2_655
H54 C17 3.2423 no . .
H54 C18 3.2924 no . .
H54 C25 3.0274 no . 2_555
H54 C26 2.9975 no . 2_555
H54 C44 3.4157 no . 2_655
H54 C45 3.3868 no . 2_655
H54 H17 2.6512 no . .
H54 H18 2.7567 no . .
H54 H25 2.7934 no . 2_555
H54 H26 2.7370 no . 2_555
H54 H45 3.5879 no . 2_645
H54 H45 3.5394 no . 2_655
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150K
_audit_block_doi                 10.5517/cc134ww0
_database_code_depnum_ccdc_archive 'CCDC 1017602'
_audit_update_record             
;
2014-08-01 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.519(2)
_cell_length_b                   7.0945(9)
_cell_length_c                   25.462(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.6826(13)
_cell_angle_gamma                90.0000
_cell_volume                     2670.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7923
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.931

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            21642
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             11699
_reflns_number_gt                9767
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2199
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11699
_refine_ls_number_parameters     793
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0839P)²+19.6006P] 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          0.000
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.290
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5156 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.09(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78917(11) -0.0037(3) 0.32321(7) 0.0136(4) Uani 1.0 2 d . . .
S2 S 0.66577(11) -0.0067(3) 0.26062(6) 0.0151(4) Uani 1.0 2 d . . .
S3 S 0.32726(11) -0.0656(3) 0.74288(6) 0.0138(4) Uani 1.0 2 d . . .
S4 S 0.20376(10) -0.0582(3) 0.68039(7) 0.0150(4) Uani 1.0 2 d . . .
S5 S 0.46674(10) 0.1171(3) 0.17666(6) 0.0142(4) Uani 1.0 2 d . . .
S6 S 0.40556(11) 0.1122(3) 0.23911(6) 0.0145(4) Uani 1.0 2 d . . .
S7 S -0.41424(10) 0.0527(3) -0.24311(6) 0.0135(4) Uani 1.0 2 d . . .
S8 S -0.47509(10) 0.0622(3) -0.18029(6) 0.0150(4) Uani 1.0 2 d . . .
S9 S 0.29367(12) 0.2569(4) 0.32455(7) 0.0227(6) Uani 1.0 2 d . . .
S10 S 0.17102(12) 0.2384(4) 0.26198(7) 0.0217(5) Uani 1.0 2 d . . .
S11 S -0.16739(12) 0.1901(4) 0.74439(6) 0.0193(5) Uani 1.0 2 d . . .
S12 S -0.29090(12) 0.2090(4) 0.68260(7) 0.0211(5) Uani 1.0 2 d . . .
S13 S 0.97468(12) 0.3062(4) 0.17946(7) 0.0244(6) Uani 1.0 2 d . . .
S14 S 0.91403(11) 0.3036(4) 0.24216(7) 0.0222(6) Uani 1.0 2 d . . .
S15 S 0.09494(11) 0.3495(4) -0.24030(7) 0.0223(5) Uani 1.0 2 d . . .
S16 S 0.03404(11) 0.3546(4) -0.17806(7) 0.0197(5) Uani 1.0 2 d . . .
N1 N 0.7431(4) 0.0067(9) 0.3734(2) 0.0126(11) Uani 1.0 2 d . . .
N2 N 0.6041(4) 0.0054(9) 0.3029(3) 0.0150(12) Uani 1.0 2 d . . .
N3 N 0.3876(4) -0.0364(9) 0.7007(2) 0.0145(12) Uani 1.0 2 d . . .
N4 N 0.2479(4) -0.0302(9) 0.6311(2) 0.0154(13) Uani 1.0 2 d . . .
N5 N 0.3716(4) 0.1225(9) 0.12661(19) 0.0145(12) Uani 1.0 2 d . . .
N6 N 0.3025(4) 0.1230(9) 0.1966(2) 0.0117(11) Uani 1.0 2 d . . .
N7 N -0.3119(4) 0.0779(9) -0.2017(3) 0.0169(12) Uani 1.0 2 d . . .
N8 N -0.3807(4) 0.0881(9) -0.1316(3) 0.0137(11) Uani 1.0 2 d . . .
N9 N 0.2483(4) 0.2645(11) 0.3745(3) 0.0227(15) Uani 1.0 2 d . . .
N10 N 0.1098(4) 0.2453(10) 0.3038(3) 0.0196(13) Uani 1.0 2 d . . .
N11 N -0.1074(4) 0.2206(9) 0.7015(2) 0.0166(12) Uani 1.0 2 d . . .
N12 N -0.2464(4) 0.2379(10) 0.6327(3) 0.0187(13) Uani 1.0 2 d . . .
N13 N 0.8810(4) 0.3328(11) 0.1302(3) 0.0216(13) Uani 1.0 2 d . . .
N14 N 0.8116(4) 0.3319(10) 0.1998(3) 0.0173(12) Uani 1.0 2 d . . .
N15 N 0.1978(4) 0.3683(10) -0.1984(3) 0.0201(13) Uani 1.0 2 d . . .
N16 N 0.1295(4) 0.3636(9) -0.1279(3) 0.0167(12) Uani 1.0 2 d . . .
C1 C 0.6526(4) 0.0106(9) 0.3559(3) 0.0094(11) Uani 1.0 2 d . . .
C2 C 0.6044(4) 0.0165(9) 0.3974(3) 0.0091(11) Uani 1.0 2 d . . .
C3 C 0.6514(4) 0.0753(10) 0.4520(3) 0.0149(13) Uani 1.0 2 d . . .
C4 C 0.6080(5) 0.0819(10) 0.4918(3) 0.0137(12) Uani 1.0 2 d . . .
C5 C 0.5139(5) -0.0326(11) 0.3855(3) 0.0162(14) Uani 1.0 2 d . . .
C6 C 0.4702(5) -0.0242(9) 0.4260(3) 0.0121(13) Uani 1.0 2 d . . .
C7 C 0.5168(4) 0.0290(10) 0.4797(3) 0.0119(12) Uani 1.0 2 d . . .
C8 C 0.4714(4) 0.0308(10) 0.5231(3) 0.0109(12) Uani 1.0 2 d . . .
C9 C 0.5187(5) -0.0326(10) 0.5765(3) 0.0132(13) Uani 1.0 2 d . . .
C10 C 0.4772(5) -0.0443(10) 0.6167(3) 0.0143(13) Uani 1.0 2 d . . .
C11 C 0.3812(4) 0.0819(9) 0.5120(3) 0.0114(12) Uani 1.0 2 d . . .
C12 C 0.3385(4) 0.0720(10) 0.5528(3) 0.0111(12) Uani 1.0 2 d . . .
C13 C 0.3856(5) 0.0054(10) 0.6061(3) 0.0126(12) Uani 1.0 2 d . . .
C14 C 0.3390(5) -0.0184(10) 0.6474(3) 0.0157(14) Uani 1.0 2 d . . .
C15 C 0.2978(4) 0.1243(9) 0.1431(3) 0.0099(12) Uani 1.0 2 d . . .
C16 C 0.2074(4) 0.1332(11) 0.1006(3) 0.0138(13) Uani 1.0 2 d . . .
C17 C 0.2003(4) 0.1875(9) 0.0469(3) 0.0090(11) Uani 1.0 2 d . . .
C18 C 0.1173(5) 0.1908(11) 0.0062(3) 0.0157(13) Uani 1.0 2 d . . .
C19 C 0.1295(4) 0.0798(10) 0.1135(3) 0.0130(13) Uani 1.0 2 d . . .
C20 C 0.0467(4) 0.0834(10) 0.0728(3) 0.0140(13) Uani 1.0 2 d . . .
C21 C 0.0392(4) 0.1430(10) 0.0190(3) 0.0116(12) Uani 1.0 2 d . . .
C22 C -0.0496(4) 0.1393(10) -0.0244(3) 0.0139(13) Uani 1.0 2 d . . .
C23 C -0.0551(4) 0.0750(10) -0.0780(3) 0.0120(12) Uani 1.0 2 d . . .
C24 C -0.1394(4) 0.0642(9) -0.1180(3) 0.0104(12) Uani 1.0 2 d . . .
C25 C -0.1290(5) 0.1922(10) -0.0131(3) 0.0139(13) Uani 1.0 2 d . . .
C26 C -0.2114(5) 0.1813(10) -0.0530(3) 0.0131(12) Uani 1.0 2 d . . .
C27 C -0.2180(4) 0.1156(10) -0.1057(3) 0.0129(12) Uani 1.0 2 d . . .
C28 C -0.3065(4) 0.0954(10) -0.1483(3) 0.0138(13) Uani 1.0 2 d . . .
C29 C 0.1575(5) 0.2590(11) 0.3575(3) 0.0162(14) Uani 1.0 2 d . . .
C30 C 0.1106(5) 0.2636(10) 0.3995(3) 0.0138(13) Uani 1.0 2 d . . .
C31 C 0.1569(4) 0.3271(11) 0.4531(3) 0.0159(13) Uani 1.0 2 d . . .
C32 C 0.1141(5) 0.3319(10) 0.4930(3) 0.0135(12) Uani 1.0 2 d . . .
C33 C 0.0191(5) 0.2126(11) 0.3876(3) 0.0164(14) Uani 1.0 2 d . . .
C34 C -0.0227(5) 0.2193(10) 0.4273(3) 0.0144(13) Uani 1.0 2 d . . .
C35 C 0.0236(4) 0.2753(10) 0.4816(3) 0.0139(13) Uani 1.0 2 d . . .
C36 C -0.0218(4) 0.2769(9) 0.5247(3) 0.0094(12) Uani 1.0 2 d . . .
C37 C 0.0250(5) 0.2175(10) 0.5784(3) 0.0143(13) Uani 1.0 2 d . . .
C38 C -0.0177(4) 0.2058(10) 0.6191(3) 0.0127(12) Uani 1.0 2 d . . .
C39 C -0.1127(4) 0.3269(10) 0.5135(3) 0.0128(12) Uani 1.0 2 d . . .
C40 C -0.1558(4) 0.3163(10) 0.5538(3) 0.0126(12) Uani 1.0 2 d . . .
C41 C -0.1089(4) 0.2584(9) 0.6071(3) 0.0095(12) Uani 1.0 2 d . . .
C42 C -0.1557(5) 0.2409(10) 0.6488(3) 0.0161(14) Uani 1.0 2 d . . .
C43 C 0.8059(5) 0.3467(11) 0.1467(3) 0.0167(13) Uani 1.0 2 d . . .
C44 C 0.7178(4) 0.3707(10) 0.1044(3) 0.0130(13) Uani 1.0 2 d . . .
C45 C 0.7111(5) 0.4342(10) 0.0516(3) 0.0150(13) Uani 1.0 2 d . . .
C46 C 0.6291(5) 0.4475(11) 0.0110(3) 0.0176(14) Uani 1.0 2 d . . .
C47 C 0.6383(4) 0.3193(10) 0.1164(3) 0.0116(12) Uani 1.0 2 d . . .
C48 C 0.5551(4) 0.3321(10) 0.0754(3) 0.0128(12) Uani 1.0 2 d . . .
C49 C 0.5496(4) 0.3928(9) 0.0219(3) 0.0105(12) Uani 1.0 2 d . . .
C50 C 0.4607(4) 0.3937(10) -0.0210(3) 0.0137(13) Uani 1.0 2 d . . .
C51 C 0.4536(4) 0.3343(11) -0.0755(3) 0.0147(13) Uani 1.0 2 d . . .
C52 C 0.3705(4) 0.3289(10) -0.1157(3) 0.0151(13) Uani 1.0 2 d . . .
C53 C 0.3826(5) 0.4414(10) -0.0088(3) 0.0153(13) Uani 1.0 2 d . . .
C54 C 0.2993(4) 0.4369(10) -0.0487(3) 0.0125(12) Uani 1.0 2 d . . .
C55 C 0.2929(4) 0.3784(10) -0.1025(3) 0.0139(13) Uani 1.0 2 d . . .
C56 C 0.2024(5) 0.3685(10) -0.1449(3) 0.0132(13) Uani 1.0 2 d . . .
H3 H 0.7133 0.1104 0.4611 0.0179 Uiso 1.0 2 calc R . .
H4 H 0.6402 0.1229 0.5280 0.0164 Uiso 1.0 2 calc R . .
H5 H 0.4813 -0.0726 0.3493 0.0195 Uiso 1.0 2 calc R . .
H6 H 0.4078 -0.0551 0.4167 0.0146 Uiso 1.0 2 calc R . .
H9 H 0.5804 -0.0677 0.5848 0.0158 Uiso 1.0 2 calc R . .
H10 H 0.5108 -0.0868 0.6525 0.0171 Uiso 1.0 2 calc R . .
H11 H 0.3482 0.1243 0.4762 0.0136 Uiso 1.0 2 calc R . .
H12 H 0.2772 0.1103 0.5447 0.0133 Uiso 1.0 2 calc R . .
H17 H 0.2532 0.2230 0.0380 0.0108 Uiso 1.0 2 calc R . .
H18 H 0.1138 0.2258 -0.0304 0.0188 Uiso 1.0 2 calc R . .
H19 H 0.1333 0.0413 0.1499 0.0156 Uiso 1.0 2 calc R . .
H20 H -0.0060 0.0448 0.0814 0.0168 Uiso 1.0 2 calc R . .
H23 H -0.0019 0.0396 -0.0867 0.0144 Uiso 1.0 2 calc R . .
H24 H -0.1435 0.0212 -0.1540 0.0124 Uiso 1.0 2 calc R . .
H25 H -0.1259 0.2362 0.0227 0.0167 Uiso 1.0 2 calc R . .
H26 H -0.2645 0.2190 -0.0447 0.0157 Uiso 1.0 2 calc R . .
H31 H 0.2181 0.3667 0.4617 0.0191 Uiso 1.0 2 calc R . .
H32 H 0.1463 0.3744 0.5290 0.0162 Uiso 1.0 2 calc R . .
H33 H -0.0138 0.1730 0.3515 0.0197 Uiso 1.0 2 calc R . .
H34 H -0.0847 0.1854 0.4182 0.0173 Uiso 1.0 2 calc R . .
H37 H 0.0871 0.1846 0.5871 0.0172 Uiso 1.0 2 calc R . .
H38 H 0.0148 0.1623 0.6549 0.0152 Uiso 1.0 2 calc R . .
H39 H -0.1456 0.3691 0.4776 0.0154 Uiso 1.0 2 calc R . .
H40 H -0.2180 0.3488 0.5450 0.0152 Uiso 1.0 2 calc R . .
H45 H 0.7646 0.4694 0.0433 0.0180 Uiso 1.0 2 calc R . .
H46 H 0.6265 0.4938 -0.0245 0.0211 Uiso 1.0 2 calc R . .
H47 H 0.6412 0.2761 0.1522 0.0139 Uiso 1.0 2 calc R . .
H48 H 0.5014 0.2993 0.0838 0.0154 Uiso 1.0 2 calc R . .
H51 H 0.5065 0.2979 -0.0843 0.0176 Uiso 1.0 2 calc R . .
H52 H 0.3665 0.2916 -0.1522 0.0181 Uiso 1.0 2 calc R . .
H53 H 0.3863 0.4780 0.0277 0.0184 Uiso 1.0 2 calc R . .
H54 H 0.2465 0.4733 -0.0398 0.0150 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 S2 2.087(2) yes . .
S1 N1 1.645(7) yes . .
S2 N2 1.645(7) yes . .
S3 S4 2.087(2) yes . .
S3 N3 1.639(7) yes . .
S4 N4 1.614(7) yes . .
S5 S6 2.085(3) yes . .
S5 N5 1.632(5) yes . .
S6 N6 1.638(5) yes . .
S7 S8 2.091(3) yes . .
S7 N7 1.628(5) yes . .
S8 N8 1.617(5) yes . .
S9 S10 2.082(3) yes . .
S9 N9 1.632(8) yes . .
S10 N10 1.630(7) yes . .
S11 S12 2.082(3) yes . .
S11 N11 1.650(7) yes . .
S12 N12 1.634(7) yes . .
S13 S14 2.085(3) yes . .
S13 N13 1.617(6) yes . .
S14 N14 1.640(5) yes . .
S15 S16 2.077(3) yes . .
S15 N15 1.634(6) yes . .
S16 N16 1.637(5) yes . .
N1 C1 1.338(8) yes . .
N2 C1 1.332(8) yes . .
N3 C14 1.343(8) yes . .
N4 C14 1.349(9) yes . .
N5 C15 1.334(9) yes . .
N6 C15 1.343(8) yes . .
N7 C28 1.343(9) yes . .
N8 C28 1.345(10) yes . .
N9 C29 1.344(9) yes . .
N10 C29 1.345(8) yes . .
N11 C42 1.332(8) yes . .
N12 C42 1.341(10) yes . .
N13 C43 1.355(10) yes . .
N14 C43 1.332(9) yes . .
N15 C56 1.341(9) yes . .
N16 C56 1.330(10) yes . .
C1 C2 1.470(10) yes . .
C2 C3 1.422(8) yes . .
C2 C5 1.388(9) yes . .
C3 C4 1.378(11) yes . .
C4 C7 1.406(9) yes . .
C5 C6 1.396(11) yes . .
C6 C7 1.392(8) yes . .
C7 C8 1.478(10) yes . .
C8 C9 1.410(8) yes . .
C8 C11 1.389(9) yes . .
C9 C10 1.367(11) yes . .
C10 C13 1.409(10) yes . .
C11 C12 1.393(10) yes . .
C12 C13 1.413(9) yes . .
C13 C14 1.456(11) yes . .
C15 C16 1.489(8) yes . .
C16 C17 1.393(9) yes . .
C16 C19 1.398(10) yes . .
C17 C18 1.387(8) yes . .
C18 C21 1.389(10) yes . .
C19 C20 1.384(8) yes . .
C20 C21 1.405(9) yes . .
C21 C22 1.481(8) yes . .
C22 C23 1.418(10) yes . .
C22 C25 1.399(10) yes . .
C23 C24 1.394(8) yes . .
C24 C27 1.396(10) yes . .
C25 C26 1.373(8) yes . .
C26 C27 1.393(9) yes . .
C27 C28 1.476(8) yes . .
C29 C30 1.466(11) yes . .
C30 C31 1.409(8) yes . .
C30 C33 1.407(10) yes . .
C31 C32 1.373(11) yes . .
C32 C35 1.404(9) yes . .
C33 C34 1.357(11) yes . .
C34 C35 1.407(9) yes . .
C35 C36 1.474(10) yes . .
C36 C37 1.403(8) yes . .
C36 C39 1.397(9) yes . .
C37 C38 1.393(10) yes . .
C38 C41 1.404(9) yes . .
C39 C40 1.386(11) yes . .
C40 C41 1.393(8) yes . .
C41 C42 1.462(11) yes . .
C43 C44 1.470(8) yes . .
C44 C45 1.393(10) yes . .
C44 C47 1.406(10) yes . .
C45 C46 1.378(9) yes . .
C46 C49 1.400(11) yes . .
C47 C48 1.394(8) yes . .
C48 C49 1.406(9) yes . .
C49 C50 1.477(8) yes . .
C50 C51 1.422(10) yes . .
C50 C53 1.381(11) yes . .
C51 C52 1.383(8) yes . .
C52 C55 1.391(10) yes . .
C53 C54 1.380(8) yes . .
C54 C55 1.406(10) yes . .
C55 C56 1.490(8) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S2 S1 N1 94.53(19) yes . . .
S1 S2 N2 94.67(19) yes . . .
S4 S3 N3 94.13(19) yes . . .
S3 S4 N4 95.00(19) yes . . .
S6 S5 N5 94.7(3) yes . . .
S5 S6 N6 94.3(3) yes . . .
S8 S7 N7 94.6(3) yes . . .
S7 S8 N8 94.4(3) yes . . .
S10 S9 N9 95.1(2) yes . . .
S9 S10 N10 94.4(2) yes . . .
S12 S11 N11 93.81(19) yes . . .
S11 S12 N12 95.0(2) yes . . .
S14 S13 N13 94.9(3) yes . . .
S13 S14 N14 93.9(3) yes . . .
S16 S15 N15 94.6(3) yes . . .
S15 S16 N16 94.7(3) yes . . .
S1 N1 C1 113.7(5) yes . . .
S2 N2 C1 113.7(5) yes . . .
S3 N3 C14 114.6(5) yes . . .
S4 N4 C14 114.9(5) yes . . .
S5 N5 C15 114.5(4) yes . . .
S6 N6 C15 114.3(5) yes . . .
S7 N7 C28 114.5(5) yes . . .
S8 N8 C28 115.1(5) yes . . .
S9 N9 C29 113.9(5) yes . . .
S10 N10 C29 114.5(5) yes . . .
S11 N11 C42 115.1(6) yes . . .
S12 N12 C42 114.6(5) yes . . .
S13 N13 C43 115.1(5) yes . . .
S14 N14 C43 115.5(5) yes . . .
S15 N15 C56 113.8(5) yes . . .
S16 N16 C56 113.9(5) yes . . .
N1 C1 N2 123.4(7) yes . . .
N1 C1 C2 118.2(5) yes . . .
N2 C1 C2 118.4(6) yes . . .
C1 C2 C3 119.3(6) yes . . .
C1 C2 C5 122.6(6) yes . . .
C3 C2 C5 118.2(7) yes . . .
C2 C3 C4 120.5(6) yes . . .
C3 C4 C7 121.1(6) yes . . .
C2 C5 C6 121.0(6) yes . . .
C5 C6 C7 120.9(6) yes . . .
C4 C7 C6 118.4(7) yes . . .
C4 C7 C8 120.8(6) yes . . .
C6 C7 C8 120.9(6) yes . . .
C7 C8 C9 119.4(6) yes . . .
C7 C8 C11 122.0(5) yes . . .
C9 C8 C11 118.4(7) yes . . .
C8 C9 C10 121.1(6) yes . . .
C9 C10 C13 121.2(6) yes . . .
C8 C11 C12 121.0(6) yes . . .
C11 C12 C13 120.6(6) yes . . .
C10 C13 C12 117.7(7) yes . . .
C10 C13 C14 121.8(6) yes . . .
C12 C13 C14 120.5(6) yes . . .
N3 C14 N4 121.3(7) yes . . .
N3 C14 C13 119.4(6) yes . . .
N4 C14 C13 119.3(6) yes . . .
N5 C15 N6 122.1(5) yes . . .
N5 C15 C16 118.8(6) yes . . .
N6 C15 C16 119.0(6) yes . . .
C15 C16 C17 120.0(6) yes . . .
C15 C16 C19 120.6(6) yes . . .
C17 C16 C19 119.3(5) yes . . .
C16 C17 C18 121.1(6) yes . . .
C17 C18 C21 120.0(6) yes . . .
C16 C19 C20 119.4(6) yes . . .
C19 C20 C21 121.3(7) yes . . .
C18 C21 C20 118.8(5) yes . . .
C18 C21 C22 120.7(6) yes . . .
C20 C21 C22 120.3(6) yes . . .
C21 C22 C23 119.5(6) yes . . .
C21 C22 C25 121.3(6) yes . . .
C23 C22 C25 119.1(5) yes . . .
C22 C23 C24 119.2(6) yes . . .
C23 C24 C27 120.8(6) yes . . .
C22 C25 C26 120.8(6) yes . . .
C25 C26 C27 120.8(7) yes . . .
C24 C27 C26 119.3(5) yes . . .
C24 C27 C28 119.4(6) yes . . .
C26 C27 C28 121.3(6) yes . . .
N7 C28 N8 121.4(5) yes . . .
N7 C28 C27 120.7(6) yes . . .
N8 C28 C27 117.8(6) yes . . .
N9 C29 N10 122.1(7) yes . . .
N9 C29 C30 117.9(6) yes . . .
N10 C29 C30 120.1(6) yes . . .
C29 C30 C31 119.6(6) yes . . .
C29 C30 C33 122.0(6) yes . . .
C31 C30 C33 118.4(7) yes . . .
C30 C31 C32 120.3(6) yes . . .
C31 C32 C35 121.3(6) yes . . .
C30 C33 C34 120.7(6) yes . . .
C33 C34 C35 121.7(7) yes . . .
C32 C35 C34 117.6(7) yes . . .
C32 C35 C36 121.2(6) yes . . .
C34 C35 C36 121.1(6) yes . . .
C35 C36 C37 120.0(6) yes . . .
C35 C36 C39 122.1(5) yes . . .
C37 C36 C39 117.9(7) yes . . .
C36 C37 C38 121.3(6) yes . . .
C37 C38 C41 119.9(6) yes . . .
C36 C39 C40 121.3(6) yes . . .
C39 C40 C41 120.6(6) yes . . .
C38 C41 C40 119.0(7) yes . . .
C38 C41 C42 120.6(6) yes . . .
C40 C41 C42 120.3(6) yes . . .
N11 C42 N12 121.5(7) yes . . .
N11 C42 C41 119.3(7) yes . . .
N12 C42 C41 119.1(6) yes . . .
N13 C43 N14 120.6(6) yes . . .
N13 C43 C44 118.6(6) yes . . .
N14 C43 C44 120.8(7) yes . . .
C43 C44 C45 121.6(7) yes . . .
C43 C44 C47 119.6(6) yes . . .
C45 C44 C47 118.7(6) yes . . .
C44 C45 C46 121.8(7) yes . . .
C45 C46 C49 120.1(7) yes . . .
C44 C47 C48 119.7(6) yes . . .
C47 C48 C49 121.0(7) yes . . .
C46 C49 C48 118.6(5) yes . . .
C46 C49 C50 122.2(6) yes . . .
C48 C49 C50 119.1(6) yes . . .
C49 C50 C51 119.9(6) yes . . .
C49 C50 C53 121.4(6) yes . . .
C51 C50 C53 118.6(5) yes . . .
C50 C51 C52 120.6(7) yes . . .
C51 C52 C55 119.7(6) yes . . .
C50 C53 C54 121.3(6) yes . . .
C53 C54 C55 119.8(7) yes . . .
C52 C55 C54 120.0(6) yes . . .
C52 C55 C56 120.5(6) yes . . .
C54 C55 C56 119.5(7) yes . . .
N15 C56 N16 122.8(6) yes . . .
N15 C56 C55 118.9(7) yes . . .
N16 C56 C55 118.2(6) yes . . .
C2 C3 H3 119.724 no . . .
C4 C3 H3 119.744 no . . .
C3 C4 H4 119.477 no . . .
C7 C4 H4 119.469 no . . .
C2 C5 H5 119.505 no . . .
C6 C5 H5 119.501 no . . .
C5 C6 H6 119.562 no . . .
C7 C6 H6 119.580 no . . .
C8 C9 H9 119.440 no . . .
C10 C9 H9 119.443 no . . .
C9 C10 H10 119.394 no . . .
C13 C10 H10 119.395 no . . .
C8 C11 H11 119.527 no . . .
C12 C11 H11 119.521 no . . .
C11 C12 H12 119.724 no . . .
C13 C12 H12 119.721 no . . .
C16 C17 H17 119.445 no . . .
C18 C17 H17 119.464 no . . .
C17 C18 H18 119.990 no . . .
C21 C18 H18 119.989 no . . .
C16 C19 H19 120.287 no . . .
C20 C19 H19 120.286 no . . .
C19 C20 H20 119.352 no . . .
C21 C20 H20 119.338 no . . .
C22 C23 H23 120.410 no . . .
C24 C23 H23 120.380 no . . .
C23 C24 H24 119.587 no . . .
C27 C24 H24 119.592 no . . .
C22 C25 H25 119.606 no . . .
C26 C25 H25 119.602 no . . .
C25 C26 H26 119.622 no . . .
C27 C26 H26 119.623 no . . .
C30 C31 H31 119.819 no . . .
C32 C31 H31 119.834 no . . .
C31 C32 H32 119.371 no . . .
C35 C32 H32 119.368 no . . .
C30 C33 H33 119.653 no . . .
C34 C33 H33 119.647 no . . .
C33 C34 H34 119.164 no . . .
C35 C34 H34 119.186 no . . .
C36 C37 H37 119.327 no . . .
C38 C37 H37 119.326 no . . .
C37 C38 H38 120.066 no . . .
C41 C38 H38 120.081 no . . .
C36 C39 H39 119.353 no . . .
C40 C39 H39 119.353 no . . .
C39 C40 H40 119.679 no . . .
C41 C40 H40 119.677 no . . .
C44 C45 H45 119.076 no . . .
C46 C45 H45 119.088 no . . .
C45 C46 H46 119.960 no . . .
C49 C46 H46 119.952 no . . .
C44 C47 H47 120.169 no . . .
C48 C47 H47 120.159 no . . .
C47 C48 H48 119.493 no . . .
C49 C48 H48 119.492 no . . .
C50 C51 H51 119.696 no . . .
C52 C51 H51 119.697 no . . .
C51 C52 H52 120.159 no . . .
C55 C52 H52 120.164 no . . .
C50 C53 H53 119.377 no . . .
C54 C53 H53 119.366 no . . .
C53 C54 H54 120.101 no . . .
C55 C54 H54 120.085 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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 -0.5(4) no . . . .
N1 S1 S2 N2 0.5(3) no . . . .
S1 S2 N2 C1 -0.4(5) no . . . .
S4 S3 N3 C14 0.7(5) no . . . .
N3 S3 S4 N4 0.4(3) no . . . .
S3 S4 N4 C14 -1.5(5) no . . . .
S6 S5 N5 C15 0.8(5) no . . . .
N5 S5 S6 N6 -1.5(3) no . . . .
S5 S6 N6 C15 1.9(4) no . . . .
S8 S7 N7 C28 -0.6(5) no . . . .
N7 S7 S8 N8 -0.1(3) no . . . .
S7 S8 N8 C28 0.7(4) no . . . .
S10 S9 N9 C29 -0.8(5) no . . . .
N9 S9 S10 N10 0.4(3) no . . . .
S9 S10 N10 C29 0.0(5) no . . . .
S12 S11 N11 C42 -0.9(5) no . . . .
N11 S11 S12 N12 0.9(3) no . . . .
S11 S12 N12 C42 -0.8(5) no . . . .
S14 S13 N13 C43 1.4(5) no . . . .
N13 S13 S14 N14 -0.4(3) no . . . .
S13 S14 N14 C43 -0.7(5) no . . . .
S16 S15 N15 C56 3.4(5) no . . . .
N15 S15 S16 N16 -2.6(3) no . . . .
S15 S16 N16 C56 1.5(5) no . . . .
S1 N1 C1 N2 0.4(8) no . . . .
S1 N1 C1 C2 178.9(4) no . . . .
S2 N2 C1 N1 0.1(9) no . . . .
S2 N2 C1 C2 -178.4(4) no . . . .
S3 N3 C14 N4 -2.1(9) no . . . .
S3 N3 C14 C13 -179.1(5) no . . . .
S4 N4 C14 N3 2.5(9) no . . . .
S4 N4 C14 C13 179.5(5) no . . . .
S5 N5 C15 N6 0.4(9) no . . . .
S5 N5 C15 C16 178.8(4) no . . . .
S6 N6 C15 N5 -1.9(8) no . . . .
S6 N6 C15 C16 179.8(4) no . . . .
S7 N7 C28 N8 1.3(9) no . . . .
S7 N7 C28 C27 178.8(4) no . . . .
S8 N8 C28 N7 -1.4(9) no . . . .
S8 N8 C28 C27 -178.9(4) no . . . .
S9 N9 C29 N10 1.0(10) no . . . .
S9 N9 C29 C30 179.5(5) no . . . .
S10 N10 C29 N9 -0.6(10) no . . . .
S10 N10 C29 C30 -179.1(5) no . . . .
S11 N11 C42 N12 0.5(9) no . . . .
S11 N11 C42 C41 -176.7(5) no . . . .
S12 N12 C42 N11 0.3(9) no . . . .
S12 N12 C42 C41 177.6(5) no . . . .
S13 N13 C43 N14 -2.3(10) no . . . .
S13 N13 C43 C44 -179.9(5) no . . . .
S14 N14 C43 N13 1.9(10) no . . . .
S14 N14 C43 C44 179.4(5) no . . . .
S15 N15 C56 N16 -3.3(9) no . . . .
S15 N15 C56 C55 178.0(4) no . . . .
S16 N16 C56 N15 0.7(9) no . . . .
S16 N16 C56 C55 179.5(4) no . . . .
N1 C1 C2 C3 19.1(9) no . . . .
N1 C1 C2 C5 -161.1(6) no . . . .
N2 C1 C2 C3 -162.2(6) no . . . .
N2 C1 C2 C5 17.5(9) no . . . .
C1 C2 C3 C4 -179.9(5) no . . . .
C1 C2 C5 C6 -179.6(6) no . . . .
C3 C2 C5 C6 0.1(10) no . . . .
C5 C2 C3 C4 0.4(10) no . . . .
C2 C3 C4 C7 0.7(10) no . . . .
C3 C4 C7 C6 -2.2(10) no . . . .
C3 C4 C7 C8 178.1(6) no . . . .
C2 C5 C6 C7 -1.7(10) no . . . .
C5 C6 C7 C4 2.7(10) no . . . .
C5 C6 C7 C8 -177.6(6) no . . . .
C4 C7 C8 C9 -40.3(9) no . . . .
C4 C7 C8 C11 144.0(6) no . . . .
C6 C7 C8 C9 140.1(6) no . . . .
C6 C7 C8 C11 -35.7(10) no . . . .
C7 C8 C9 C10 -175.8(6) no . . . .
C7 C8 C11 C12 176.2(6) no . . . .
C9 C8 C11 C12 0.4(9) no . . . .
C11 C8 C9 C10 0.2(10) no . . . .
C8 C9 C10 C13 0.4(10) no . . . .
C9 C10 C13 C12 -1.4(10) no . . . .
C9 C10 C13 C14 175.8(6) no . . . .
C8 C11 C12 C13 -1.4(10) no . . . .
C11 C12 C13 C10 1.9(9) no . . . .
C11 C12 C13 C14 -175.3(6) no . . . .
C10 C13 C14 N3 19.1(10) no . . . .
C10 C13 C14 N4 -158.0(6) no . . . .
C12 C13 C14 N3 -163.8(6) no . . . .
C12 C13 C14 N4 19.1(10) no . . . .
N5 C15 C16 C17 -16.5(10) no . . . .
N5 C15 C16 C19 160.8(6) no . . . .
N6 C15 C16 C17 161.9(6) no . . . .
N6 C15 C16 C19 -20.8(10) no . . . .
C15 C16 C17 C18 177.8(6) no . . . .
C15 C16 C19 C20 -177.8(6) no . . . .
C17 C16 C19 C20 -0.5(10) no . . . .
C19 C16 C17 C18 0.5(10) no . . . .
C16 C17 C18 C21 1.3(10) no . . . .
C17 C18 C21 C20 -2.9(10) no . . . .
C17 C18 C21 C22 -177.9(6) no . . . .
C16 C19 C20 C21 -1.2(11) no . . . .
C19 C20 C21 C18 2.9(10) no . . . .
C19 C20 C21 C22 177.9(6) no . . . .
C18 C21 C22 C23 37.0(10) no . . . .
C18 C21 C22 C25 -145.2(7) no . . . .
C20 C21 C22 C23 -137.8(7) no . . . .
C20 C21 C22 C25 40.0(10) no . . . .
C21 C22 C23 C24 177.2(6) no . . . .
C21 C22 C25 C26 -177.5(6) no . . . .
C23 C22 C25 C26 0.4(10) no . . . .
C25 C22 C23 C24 -0.7(10) no . . . .
C22 C23 C24 C27 -0.0(10) no . . . .
C23 C24 C27 C26 1.0(10) no . . . .
C23 C24 C27 C28 -177.6(6) no . . . .
C22 C25 C26 C27 0.6(10) no . . . .
C25 C26 C27 C24 -1.3(10) no . . . .
C25 C26 C27 C28 177.3(6) no . . . .
C24 C27 C28 N7 -18.0(10) no . . . .
C24 C27 C28 N8 159.5(6) no . . . .
C26 C27 C28 N7 163.4(6) no . . . .
C26 C27 C28 N8 -19.1(10) no . . . .
N9 C29 C30 C31 18.2(10) no . . . .
N9 C29 C30 C33 -164.1(6) no . . . .
N10 C29 C30 C31 -163.3(6) no . . . .
N10 C29 C30 C33 14.4(11) no . . . .
C29 C30 C31 C32 -179.9(6) no . . . .
C29 C30 C33 C34 -179.6(6) no . . . .
C31 C30 C33 C34 -1.9(10) no . . . .
C33 C30 C31 C32 2.3(10) no . . . .
C30 C31 C32 C35 -0.3(10) no . . . .
C31 C32 C35 C34 -2.1(10) no . . . .
C31 C32 C35 C36 178.8(6) no . . . .
C30 C33 C34 C35 -0.6(10) no . . . .
C33 C34 C35 C32 2.6(10) no . . . .
C33 C34 C35 C36 -178.3(6) no . . . .
C32 C35 C36 C37 -40.4(9) no . . . .
C32 C35 C36 C39 143.0(6) no . . . .
C34 C35 C36 C37 140.5(6) no . . . .
C34 C35 C36 C39 -36.2(10) no . . . .
C35 C36 C37 C38 -175.8(6) no . . . .
C35 C36 C39 C40 175.9(6) no . . . .
C37 C36 C39 C40 -0.8(9) no . . . .
C39 C36 C37 C38 1.0(9) no . . . .
C36 C37 C38 C41 -1.6(10) no . . . .
C37 C38 C41 C40 1.9(9) no . . . .
C37 C38 C41 C42 177.8(6) no . . . .
C36 C39 C40 C41 1.2(10) no . . . .
C39 C40 C41 C38 -1.8(9) no . . . .
C39 C40 C41 C42 -177.7(6) no . . . .
C38 C41 C42 N11 16.8(9) no . . . .
C38 C41 C42 N12 -160.5(6) no . . . .
C40 C41 C42 N11 -167.4(6) no . . . .
C40 C41 C42 N12 15.3(9) no . . . .
N13 C43 C44 C45 -19.2(10) no . . . .
N13 C43 C44 C47 157.4(7) no . . . .
N14 C43 C44 C45 163.2(7) no . . . .
N14 C43 C44 C47 -20.2(10) no . . . .
C43 C44 C45 C46 176.5(6) no . . . .
C43 C44 C47 C48 -176.4(6) no . . . .
C45 C44 C47 C48 0.3(10) no . . . .
C47 C44 C45 C46 -0.1(10) no . . . .
C44 C45 C46 C49 -1.3(11) no . . . .
C45 C46 C49 C48 2.5(10) no . . . .
C45 C46 C49 C50 -176.3(6) no . . . .
C44 C47 C48 C49 1.0(10) no . . . .
C47 C48 C49 C46 -2.4(10) no . . . .
C47 C48 C49 C50 176.5(6) no . . . .
C46 C49 C50 C51 39.4(9) no . . . .
C46 C49 C50 C53 -144.2(7) no . . . .
C48 C49 C50 C51 -139.5(6) no . . . .
C48 C49 C50 C53 36.9(9) no . . . .
C49 C50 C51 C52 178.1(6) no . . . .
C49 C50 C53 C54 -178.2(6) no . . . .
C51 C50 C53 C54 -1.7(10) no . . . .
C53 C50 C51 C52 1.6(10) no . . . .
C50 C51 C52 C55 -1.3(11) no . . . .
C51 C52 C55 C54 1.2(10) no . . . .
C51 C52 C55 C56 -178.3(6) no . . . .
C50 C53 C54 C55 1.6(10) no . . . .
C53 C54 C55 C52 -1.3(10) no . . . .
C53 C54 C55 C56 178.2(6) no . . . .
C52 C55 C56 N15 -20.2(10) no . . . .
C52 C55 C56 N16 161.0(6) no . . . .
C54 C55 C56 N15 160.3(6) no . . . .
C54 C55 C56 N16 -18.5(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.827(10) no . .
N2 C5 2.873(10) no . .
N3 C10 2.883(10) no . .
N4 C12 2.861(10) no . .
N5 C17 2.850(7) no . .
N6 C19 2.886(7) no . .
N7 C24 2.873(7) no . .
N8 C26 2.855(8) no . .
N9 C31 2.816(10) no . .
N10 C33 2.900(10) no . .
N11 C38 2.851(10) no . .
N12 C40 2.834(10) no . .
N13 C45 2.876(8) no . .
N14 C47 2.878(7) no . .
N15 C52 2.875(8) no . .
N16 C54 2.839(8) no . .
C2 C7 2.825(10) no . .
C3 C6 2.779(9) no . .
C4 C5 2.777(9) no . .
C4 C9 3.009(11) no . .
C6 C11 3.019(11) no . .
C8 C13 2.826(11) no . .
C9 C12 2.776(9) no . .
C10 C11 2.778(9) no . .
C16 C21 2.801(8) no . .
C17 C20 2.760(10) no . .
C18 C19 2.794(9) no . .
C18 C23 2.991(8) no . .
C20 C25 3.032(8) no . .
C22 C27 2.802(8) no . .
C23 C26 2.792(10) no . .
C24 C25 2.779(9) no . .
C30 C35 2.814(11) no . .
C31 C34 2.770(10) no . .
C32 C33 2.772(9) no . .
C32 C37 3.020(11) no . .
C34 C39 3.035(11) no . .
C36 C41 2.822(10) no . .
C37 C40 2.773(9) no . .
C38 C39 2.781(8) no . .
C44 C49 2.815(8) no . .
C45 C48 2.765(10) no . .
C46 C47 2.796(10) no . .
C46 C51 3.044(9) no . .
C48 C53 2.980(8) no . .
C50 C55 2.796(8) no . .
C51 C54 2.779(10) no . .
C52 C53 2.788(10) no . .
S1 S4 3.165(3) no . 2_656
S1 S15 3.329(3) no . 2_645
S1 N15 3.371(7) no . 2_645
S2 S3 3.133(3) no . 2_656
S2 S5 3.297(2) no . .
S2 N15 3.134(7) no . 2_645
S3 S2 3.133(3) no . 2_646
S3 S8 3.227(2) no . 1_656
S3 N2 3.537(7) no . 2_646
S3 N14 3.036(7) no . 2_646
S3 C47 3.554(7) no . 2_646
S4 S1 3.165(3) no . 2_646
S4 S14 3.222(3) no . 2_646
S4 N1 3.573(7) no . 2_646
S4 N14 3.228(7) no . 2_646
S5 S2 3.297(2) no . .
S5 S8 3.161(3) no . 2_555
S5 N2 3.367(5) no . .
S6 S7 3.128(3) no . 2_555
S6 S9 3.331(3) no . .
S6 N2 3.109(6) no . .
S7 S6 3.128(3) no . 2_545
S7 S12 3.267(3) no . 1_554
S7 N3 3.038(6) no . 1_454
S7 N6 3.530(6) no . 2_545
S7 C10 3.521(7) no . 1_454
S8 S3 3.227(2) no . 1_454
S8 S5 3.161(3) no . 2_545
S8 N3 3.209(5) no . 1_454
S8 N5 3.584(7) no . 2_545
S9 S6 3.331(3) no . .
S9 S12 3.212(4) no . 2_556
S9 N6 3.436(6) no . .
S9 C9 3.549(6) no . 2_656
S10 S11 3.208(4) no . 2_556
S10 S13 3.169(3) no . 1_455
S10 N6 3.109(7) no . .
S11 S10 3.208(4) no . 2_546
S11 S16 3.359(3) no . 1_556
S11 N7 3.068(7) no . 1_556
S11 N10 3.596(8) no . 2_546
S11 C24 3.514(7) no . 1_556
S12 S7 3.267(3) no . 1_556
S12 S9 3.212(4) no . 2_546
S12 N7 3.198(7) no . 1_556
S13 S10 3.169(3) no . 1_655
S13 S16 3.206(4) no . 2_645
S13 N10 3.252(6) no . 1_655
S13 N16 3.593(7) no . 2_645
S14 S4 3.222(3) no . 2_656
S14 S15 3.224(4) no . 2_645
S14 N10 2.994(6) no . 1_655
S14 N15 3.552(7) no . 2_645
S15 S1 3.329(3) no . 2_655
S15 S14 3.224(4) no . 2_655
S15 N11 3.173(6) no . 1_554
S16 S11 3.359(3) no . 1_554
S16 S13 3.206(4) no . 2_655
S16 N11 3.322(6) no . 1_554
N1 S4 3.573(7) no . 2_656
N1 N4 3.292(9) no . 2_656
N1 C14 3.584(9) no . 2_656
N2 S3 3.537(7) no . 2_656
N2 S5 3.367(5) no . .
N2 S6 3.109(6) no . .
N2 N3 3.255(9) no . 2_656
N3 S7 3.038(6) no . 1_656
N3 S8 3.209(5) no . 1_656
N3 N2 3.255(9) no . 2_646
N3 C1 3.499(9) no . 2_646
N4 N1 3.292(9) no . 2_646
N4 C1 3.577(9) no . 2_646
N5 S8 3.584(7) no . 2_555
N5 N8 3.307(9) no . 2_555
N5 C28 3.595(10) no . 2_555
N6 S7 3.530(6) no . 2_555
N6 S9 3.436(6) no . .
N6 S10 3.109(7) no . .
N6 N7 3.232(9) no . 2_555
N6 C28 3.578(9) no . 2_555
N7 S11 3.068(7) no . 1_554
N7 S12 3.198(7) no . 1_554
N7 N6 3.232(9) no . 2_545
N7 C15 3.527(9) no . 2_545
N8 N5 3.307(9) no . 2_545
N8 C15 3.578(9) no . 2_545
N9 N12 3.363(10) no . 2_556
N10 S11 3.596(8) no . 2_556
N10 S13 3.252(6) no . 1_455
N10 S14 2.994(6) no . 1_455
N10 N11 3.374(10) no . 2_556
N11 S15 3.173(6) no . 1_556
N11 S16 3.322(6) no . 1_556
N11 N10 3.374(10) no . 2_546
N11 C29 3.588(10) no . 2_546
N12 N9 3.363(10) no . 2_546
N13 N16 3.333(10) no . 2_645
N13 C56 3.600(10) no . 2_645
N14 S3 3.036(7) no . 2_656
N14 S4 3.228(7) no . 2_656
N14 N15 3.292(10) no . 2_645
N14 C56 3.553(10) no . 2_645
N15 S1 3.371(7) no . 2_655
N15 S2 3.134(7) no . 2_655
N15 S14 3.552(7) no . 2_655
N15 N14 3.292(10) no . 2_655
N16 S13 3.593(7) no . 2_655
N16 N13 3.333(10) no . 2_655
C1 N3 3.499(9) no . 2_656
C1 N4 3.577(9) no . 2_656
C1 C14 3.346(10) no . 2_656
C2 C10 3.341(10) no . 2_656
C2 C12 3.414(9) no . 2_646
C2 C13 3.474(9) no . 2_656
C3 C10 3.494(9) no . 2_656
C3 C12 3.578(10) no . 2_646
C3 C12 3.531(10) no . 2_656
C3 C13 3.364(10) no . 2_656
C4 C8 3.394(10) no . 2_656
C4 C9 3.506(9) no . 2_656
C4 C11 3.554(10) no . 2_646
C4 C11 3.554(10) no . 2_656
C5 C10 3.468(10) no . 2_656
C6 C8 3.429(9) no . 2_646
C6 C9 3.494(9) no . 2_656
C7 C8 3.540(10) no . 2_646
C7 C8 3.567(10) no . 2_656
C7 C9 3.399(10) no . 2_656
C7 C11 3.522(10) no . 2_646
C8 C4 3.394(10) no . 2_646
C8 C6 3.429(9) no . 2_656
C8 C7 3.567(10) no . 2_646
C8 C7 3.540(10) no . 2_656
C9 S9 3.549(6) no . 2_646
C9 C4 3.506(9) no . 2_646
C9 C6 3.494(9) no . 2_646
C9 C7 3.399(10) no . 2_646
C10 S7 3.521(7) no . 1_656
C10 C2 3.341(10) no . 2_646
C10 C3 3.494(9) no . 2_646
C10 C5 3.468(10) no . 2_646
C11 C4 3.554(10) no . 2_646
C11 C4 3.554(10) no . 2_656
C11 C7 3.522(10) no . 2_656
C12 C2 3.414(9) no . 2_656
C12 C3 3.531(10) no . 2_646
C12 C3 3.578(10) no . 2_656
C13 C2 3.474(9) no . 2_646
C13 C3 3.364(10) no . 2_646
C14 N1 3.584(9) no . 2_646
C14 C1 3.346(10) no . 2_646
C15 N7 3.527(9) no . 2_555
C15 N8 3.578(9) no . 2_555
C15 C28 3.347(10) no . 2_555
C16 C24 3.307(10) no . 2_555
C16 C26 3.434(10) no . 2_545
C16 C27 3.427(10) no . 2_555
C17 C24 3.513(9) no . 2_555
C17 C26 3.597(9) no . 2_545
C17 C26 3.508(9) no . 2_555
C17 C27 3.360(9) no . 2_555
C18 C22 3.426(10) no . 2_555
C18 C23 3.574(10) no . 2_555
C18 C25 3.543(10) no . 2_545
C18 C25 3.564(10) no . 2_555
C19 C24 3.440(10) no . 2_555
C19 C27 3.596(10) no . 2_545
C20 C22 3.388(10) no . 2_545
C20 C23 3.491(10) no . 2_555
C20 C25 3.581(10) no . 2_545
C21 C22 3.578(10) no . 2_545
C21 C22 3.526(10) no . 2_555
C21 C23 3.390(10) no . 2_555
C21 C25 3.510(10) no . 2_545
C22 C18 3.426(10) no . 2_545
C22 C20 3.388(10) no . 2_555
C22 C21 3.526(10) no . 2_545
C22 C21 3.578(10) no . 2_555
C23 C18 3.574(10) no . 2_545
C23 C20 3.491(10) no . 2_545
C23 C21 3.390(10) no . 2_545
C24 S11 3.514(7) no . 1_554
C24 C16 3.307(10) no . 2_545
C24 C17 3.513(9) no . 2_545
C24 C19 3.440(10) no . 2_545
C25 C18 3.564(10) no . 2_545
C25 C18 3.543(10) no . 2_555
C25 C20 3.581(10) no . 2_555
C25 C21 3.510(10) no . 2_555
C26 C16 3.434(10) no . 2_555
C26 C17 3.508(9) no . 2_545
C26 C17 3.597(9) no . 2_555
C27 C16 3.427(10) no . 2_545
C27 C17 3.360(9) no . 2_545
C27 C19 3.596(10) no . 2_555
C28 N5 3.595(10) no . 2_545
C28 N6 3.578(9) no . 2_545
C28 C15 3.347(10) no . 2_545
C29 N11 3.588(10) no . 2_556
C29 C42 3.422(11) no . 2_556
C30 C38 3.425(10) no . 2_556
C30 C40 3.387(10) no . 2_546
C30 C41 3.588(9) no . 2_546
C30 C41 3.514(9) no . 2_556
C31 C38 3.585(10) no . 2_556
C31 C40 3.475(10) no . 2_556
C31 C41 3.402(10) no . 2_556
C32 C36 3.439(9) no . 2_556
C32 C39 3.586(10) no . 2_546
C32 C39 3.516(10) no . 2_556
C33 C38 3.599(10) no . 2_546
C33 C38 3.503(10) no . 2_556
C33 C40 3.565(10) no . 2_546
C33 C41 3.497(10) no . 2_546
C34 C36 3.363(9) no . 2_546
C34 C37 3.563(10) no . 2_546
C34 C37 3.537(10) no . 2_556
C34 C39 3.537(9) no . 2_546
C35 C36 3.539(10) no . 2_546
C35 C36 3.562(10) no . 2_556
C35 C37 3.470(10) no . 2_556
C35 C39 3.456(10) no . 2_546
C36 C32 3.439(9) no . 2_546
C36 C34 3.363(9) no . 2_556
C36 C35 3.562(10) no . 2_546
C36 C35 3.539(10) no . 2_556
C37 C34 3.537(10) no . 2_546
C37 C34 3.563(10) no . 2_556
C37 C35 3.470(10) no . 2_546
C38 C30 3.425(10) no . 2_546
C38 C31 3.585(10) no . 2_546
C38 C33 3.503(10) no . 2_546
C38 C33 3.599(10) no . 2_556
C39 C32 3.516(10) no . 2_546
C39 C32 3.586(10) no . 2_556
C39 C34 3.537(9) no . 2_556
C39 C35 3.456(10) no . 2_556
C40 C30 3.387(10) no . 2_556
C40 C31 3.475(10) no . 2_546
C40 C33 3.565(10) no . 2_556
C41 C30 3.514(9) no . 2_546
C41 C30 3.588(9) no . 2_556
C41 C31 3.402(10) no . 2_546
C41 C33 3.497(10) no . 2_556
C42 C29 3.422(11) no . 2_546
C43 C56 3.395(10) no . 2_645
C44 C52 3.573(10) no . 2_655
C44 C54 3.366(10) no . 2_645
C44 C55 3.496(10) no . 2_645
C45 C54 3.531(10) no . 2_645
C45 C54 3.570(10) no . 2_655
C45 C55 3.415(10) no . 2_655
C46 C50 3.499(10) no . 2_655
C46 C53 3.595(11) no . 2_645
C46 C53 3.508(11) no . 2_655
C47 S3 3.554(7) no . 2_656
C47 C52 3.482(10) no . 2_645
C47 C54 3.505(10) no . 2_645
C47 C55 3.359(10) no . 2_645
C48 C50 3.384(10) no . 2_645
C48 C51 3.535(11) no . 2_645
C48 C51 3.565(11) no . 2_655
C48 C53 3.534(10) no . 2_645
C49 C50 3.545(10) no . 2_645
C49 C50 3.556(10) no . 2_655
C49 C51 3.422(10) no . 2_655
C49 C53 3.419(10) no . 2_645
C50 C46 3.499(10) no . 2_645
C50 C48 3.384(10) no . 2_655
C50 C49 3.556(10) no . 2_645
C50 C49 3.545(10) no . 2_655
C51 C48 3.565(11) no . 2_645
C51 C48 3.535(11) no . 2_655
C51 C49 3.422(10) no . 2_645
C52 C44 3.573(10) no . 2_645
C52 C47 3.482(10) no . 2_655
C53 C46 3.508(11) no . 2_645
C53 C46 3.595(11) no . 2_655
C53 C48 3.534(10) no . 2_655
C53 C49 3.419(10) no . 2_655
C54 C44 3.366(10) no . 2_655
C54 C45 3.570(10) no . 2_645
C54 C45 3.531(10) no . 2_655
C54 C47 3.505(10) no . 2_655
C55 C44 3.496(10) no . 2_655
C55 C45 3.415(10) no . 2_645
C55 C47 3.359(10) no . 2_655
C56 N13 3.600(10) no . 2_655
C56 N14 3.553(10) no . 2_655
C56 C43 3.395(10) no . 2_655
N1 H3 2.5231 no . .
N2 H5 2.5905 no . .
N3 H10 2.5907 no . .
N4 H12 2.5786 no . .
N5 H17 2.5407 no . .
N6 H19 2.5971 no . .
N7 H24 2.5570 no . .
N8 H26 2.5659 no . .
N9 H31 2.5095 no . .
N10 H33 2.6120 no . .
N11 H38 2.5576 no . .
N12 H40 2.5296 no . .
N13 H45 2.5831 no . .
N14 H47 2.5835 no . .
N15 H52 2.5803 no . .
N16 H54 2.5427 no . .
C1 H3 2.6513 no . .
C1 H5 2.6791 no . .
C2 H4 3.2864 no . .
C2 H6 3.2741 no . .
C3 H5 3.2731 no . .
C4 H6 3.2637 no . .
C4 H9 2.7440 no . .
C5 H3 3.2695 no . .
C6 H4 3.2612 no . .
C6 H11 2.7919 no . .
C7 H3 3.2781 no . .
C7 H5 3.2762 no . .
C7 H9 2.6443 no . .
C7 H11 2.6764 no . .
C8 H4 2.6670 no . .
C8 H6 2.6576 no . .
C8 H10 3.2715 no . .
C8 H12 3.2729 no . .
C9 H4 2.7790 no . .
C9 H11 3.2651 no . .
C10 H12 3.2779 no . .
C11 H6 2.7607 no . .
C11 H9 3.2614 no . .
C12 H10 3.2765 no . .
C13 H9 3.2722 no . .
C13 H11 3.2908 no . .
C14 H10 2.6742 no . .
C14 H12 2.6584 no . .
C15 H17 2.6462 no . .
C15 H19 2.6760 no . .
C16 H18 3.2750 no . .
C16 H20 3.2584 no . .
C17 H19 3.2694 no . .
C18 H20 3.2597 no . .
C18 H23 2.7398 no . .
C19 H17 3.2649 no . .
C20 H18 3.2660 no . .
C20 H25 2.8112 no . .
C21 H17 3.2580 no . .
C21 H19 3.2876 no . .
C21 H23 2.6715 no . .
C21 H25 2.6751 no . .
C22 H18 2.6585 no . .
C22 H20 2.6571 no . .
C22 H24 3.2848 no . .
C22 H26 3.2650 no . .
C23 H18 2.7483 no . .
C23 H25 3.2877 no . .
C24 H26 3.2644 no . .
C25 H20 2.7815 no . .
C25 H23 3.2897 no . .
C26 H24 3.2637 no . .
C27 H23 3.2838 no . .
C27 H25 3.2593 no . .
C28 H24 2.6304 no . .
C28 H26 2.6657 no . .
C29 H31 2.6442 no . .
C29 H33 2.6858 no . .
C30 H32 3.2687 no . .
C30 H34 3.2559 no . .
C31 H33 3.2780 no . .
C32 H34 3.2638 no . .
C32 H37 2.7593 no . .
C33 H31 3.2787 no . .
C34 H32 3.2655 no . .
C34 H39 2.8088 no . .
C35 H31 3.2752 no . .
C35 H33 3.2673 no . .
C35 H37 2.6434 no . .
C35 H39 2.6797 no . .
C36 H32 2.6696 no . .
C36 H34 2.6677 no . .
C36 H38 3.2916 no . .
C36 H40 3.2777 no . .
C37 H32 2.7929 no . .
C37 H39 3.2585 no . .
C38 H40 3.2694 no . .
C39 H34 2.7793 no . .
C39 H37 3.2575 no . .
C40 H38 3.2702 no . .
C41 H37 3.2751 no . .
C41 H39 3.2668 no . .
C42 H38 2.6615 no . .
C42 H40 2.6373 no . .
C43 H45 2.6592 no . .
C43 H47 2.6506 no . .
C44 H46 3.2737 no . .
C44 H48 3.2772 no . .
C45 H47 3.2695 no . .
C46 H48 3.2709 no . .
C46 H51 2.7974 no . .
C47 H45 3.2648 no . .
C48 H46 3.2745 no . .
C48 H53 2.7346 no . .
C49 H45 3.2600 no . .
C49 H47 3.2929 no . .
C49 H51 2.6677 no . .
C49 H53 2.6518 no . .
C50 H46 2.6967 no . .
C50 H48 2.6344 no . .
C50 H52 3.2955 no . .
C50 H54 3.2599 no . .
C51 H46 2.8365 no . .
C51 H53 3.2708 no . .
C52 H54 3.2790 no . .
C53 H48 2.7079 no . .
C53 H51 3.2668 no . .
C54 H52 3.2819 no . .
C55 H51 3.2561 no . .
C55 H53 3.2665 no . .
C56 H52 2.6647 no . .
C56 H54 2.6597 no . .
H3 H4 2.3164 no . .
H4 H9 2.3661 no . .
H5 H6 2.3329 no . .
H6 H11 2.3710 no . .
H9 H10 2.3003 no . .
H11 H12 2.3322 no . .
H17 H18 2.3290 no . .
H18 H23 2.3362 no . .
H19 H20 2.3291 no . .
H20 H25 2.4189 no . .
H23 H24 2.3440 no . .
H25 H26 2.3123 no . .
H31 H32 2.3119 no . .
H32 H37 2.3809 no . .
H33 H34 2.2902 no . .
H34 H39 2.3969 no . .
H37 H38 2.3345 no . .
H39 H40 2.3223 no . .
H45 H46 2.3142 no . .
H46 H51 2.4482 no . .
H47 H48 2.3391 no . .
H48 H53 2.2995 no . .
H51 H52 2.3313 no . .
H53 H54 2.3223 no . .
S1 H33 3.1787 no . 1_655
S1 H34 2.9340 no . 1_655
S1 H37 3.3363 no . 2_646
S2 H47 3.3399 no . .
S2 H52 3.0124 no . 2_645
S3 H47 2.8007 no . 2_646
S3 H52 3.5972 no . 1_556
S4 H33 3.3959 no . 2_546
S4 H34 3.1953 no . 2_546
S4 H37 3.0463 no . .
S4 H38 3.2115 no . .
S5 H47 3.1647 no . .
S5 H48 2.8856 no . .
S5 H51 3.3799 no . 2_645
S6 H5 2.9956 no . .
S6 H10 3.4189 no . 2_656
S7 H10 2.7429 no . 1_454
S8 H47 3.5209 no . 2_545
S8 H48 3.2085 no . 2_545
S8 H51 3.0458 no . 1_455
S8 H52 3.2054 no . 1_455
S9 H6 3.3189 no . .
S9 H9 2.8207 no . 2_656
S9 H10 3.1149 no . 2_656
S10 H19 3.0702 no . .
S10 H24 3.3257 no . 2_555
S11 H19 3.5874 no . 2_556
S11 H24 2.7728 no . 1_556
S12 H5 3.2145 no . 2_556
S12 H6 3.1133 no . 2_556
S12 H9 3.3204 no . 1_455
S13 H19 3.3594 no . 1_655
S13 H20 3.1960 no . 1_655
S13 H23 3.0183 no . 2_655
S13 H24 3.2625 no . 2_655
S14 H33 2.8220 no . 1_655
S14 H38 3.5780 no . 2_656
S15 H33 3.5637 no . 2_555
S15 H38 2.9002 no . 1_554
S16 H19 3.1852 no . 2_555
S16 H20 2.9515 no . 2_555
S16 H23 3.3926 no . .
N1 H12 3.5717 no . 2_646
N1 H32 2.7230 no . 2_646
N1 H34 2.8636 no . 1_655
N1 H37 3.4015 no . 2_646
N4 H34 3.1834 no . 2_546
N4 H37 2.8477 no . .
N4 H39 2.8335 no . 2_546
N5 H46 2.7650 no . 2_645
N5 H48 2.8560 no . .
N5 H51 3.3588 no . 2_645
N8 H48 3.2512 no . 2_545
N8 H51 2.8292 no . 1_455
N8 H53 2.7837 no . 2_545
N9 H6 3.2870 no . .
N9 H9 2.8071 no . 2_656
N9 H11 2.7663 no . .
N12 H4 2.8317 no . 1_455
N12 H6 2.8446 no . 2_556
N12 H9 3.3794 no . 1_455
N13 H20 3.1814 no . 1_655
N13 H23 2.8589 no . 2_655
N13 H25 2.7925 no . 1_655
N13 H54 3.5997 no . 2_645
N16 H18 2.7473 no . .
N16 H20 2.8459 no . 2_555
N16 H23 3.4408 no . .
C2 H10 3.3687 no . 2_656
C2 H12 3.4943 no . 2_646
C3 H12 3.4732 no . 2_646
C3 H31 2.9011 no . 2_646
C3 H32 3.3459 no . 2_646
C3 H40 3.2495 no . 1_655
C4 H6 3.5314 no . 2_656
C4 H11 3.3661 no . 2_646
C4 H31 3.0120 no . 2_646
C4 H40 3.2388 no . 1_655
C5 H10 3.2955 no . 2_656
C6 H4 3.4353 no . 2_646
C6 H9 3.3238 no . 2_656
C7 H9 3.4138 no . 2_656
C7 H11 3.5306 no . 2_646
C8 H4 3.4201 no . 2_646
C8 H6 3.5710 no . 2_656
C9 H6 3.5616 no . 2_656
C10 H5 3.4678 no . 2_656
C11 H4 3.3982 no . 2_646
C11 H31 3.1877 no . .
C11 H40 3.0042 no . 2_546
C12 H3 3.3653 no . 2_646
C12 H31 3.2581 no . .
C12 H32 3.5732 no . .
C12 H39 3.1979 no . 2_546
C12 H40 3.0614 no . 2_546
C13 H3 3.3979 no . 2_646
C16 H24 3.3503 no . 2_555
C16 H26 3.4951 no . 2_545
C17 H26 3.4756 no . 2_545
C17 H45 2.9538 no . 2_645
C17 H46 3.2211 no . 2_645
C17 H54 3.2337 no . .
C18 H20 3.4538 no . 2_555
C18 H25 3.3199 no . 2_545
C18 H45 2.9699 no . 2_645
C18 H54 3.2924 no . .
C19 H24 3.2834 no . 2_555
C20 H18 3.4894 no . 2_545
C20 H23 3.3520 no . 2_555
C21 H23 3.4394 no . 2_555
C21 H25 3.4833 no . 2_545
C22 H18 3.5195 no . 2_545
C22 H20 3.4486 no . 2_555
C23 H20 3.4735 no . 2_555
C24 H19 3.4897 no . 2_555
C25 H18 3.4745 no . 2_545
C25 H45 3.1760 no . 1_455
C25 H54 3.0061 no . 2_545
C26 H17 3.3603 no . 2_545
C26 H45 3.2988 no . 1_455
C26 H46 3.5891 no . 1_455
C26 H53 3.3056 no . 2_545
C26 H54 2.9729 no . 2_545
C27 H17 3.4057 no . 2_545
C30 H38 3.4741 no . 2_556
C30 H40 3.4645 no . 2_546
C31 H3 3.1929 no . 2_656
C31 H11 3.1885 no . .
C31 H12 2.9403 no . .
C31 H40 3.5190 no . 2_546
C32 H3 3.2466 no . 2_656
C32 H12 2.9305 no . .
C32 H34 3.4975 no . 2_556
C32 H39 3.3703 no . 2_546
C33 H38 3.3590 no . 2_556
C34 H32 3.4931 no . 2_546
C34 H37 3.4365 no . 2_556
C35 H37 3.5519 no . 2_556
C35 H39 3.4312 no . 2_546
C36 H32 3.4854 no . 2_546
C36 H34 3.4329 no . 2_556
C37 H34 3.4402 no . 2_556
C38 H33 3.4009 no . 2_556
C39 H3 3.0403 no . 1_455
C39 H12 3.2335 no . 2_556
C39 H32 3.3775 no . 2_546
C40 H3 2.9864 no . 1_455
C40 H4 3.3270 no . 1_455
C40 H11 3.5898 no . 2_556
C40 H12 3.3640 no . 2_556
C40 H31 3.3214 no . 2_546
C41 H31 3.4438 no . 2_546
C41 H33 3.4882 no . 2_556
C44 H54 3.3939 no . 2_645
C45 H17 3.2359 no . 2_655
C45 H18 3.5835 no . 2_655
C45 H25 3.1684 no . 1_655
C45 H26 3.0071 no . 1_655
C45 H54 3.3668 no . 2_645
C46 H17 3.1774 no . 2_655
C46 H26 2.9636 no . 1_655
C46 H53 3.4610 no . 2_645
C47 H52 3.4795 no . 2_655
C48 H51 3.4667 no . 2_655
C49 H51 3.5180 no . 2_655
C49 H53 3.4662 no . 2_645
C50 H46 3.4886 no . 2_645
C50 H48 3.4285 no . 2_655
C51 H48 3.3920 no . 2_655
C51 H53 3.4934 no . 2_645
C52 H47 3.2952 no . 2_655
C53 H17 3.0508 no . .
C53 H26 3.2572 no . 2_555
C53 H46 3.3009 no . 2_645
C53 H51 3.5356 no . 2_655
C54 H17 2.9400 no . .
C54 H18 3.4009 no . .
C54 H26 3.2749 no . 2_555
C54 H45 3.4769 no . 2_645
C55 H45 3.5080 no . 2_645
C55 H47 3.3759 no . 2_655
H3 C12 3.3653 no . 2_656
H3 C13 3.3979 no . 2_656
H3 C31 3.1929 no . 2_646
H3 C32 3.2466 no . 2_646
H3 C39 3.0403 no . 1_655
H3 C40 2.9864 no . 1_655
H3 H12 3.5558 no . 2_646
H3 H12 3.5547 no . 2_656
H3 H31 2.5916 no . 2_646
H3 H32 2.6976 no . 2_646
H3 H39 2.7896 no . 1_655
H3 H40 2.6787 no . 1_655
H4 N12 2.8317 no . 1_655
H4 C6 3.4353 no . 2_656
H4 C8 3.4201 no . 2_656
H4 C11 3.3982 no . 2_656
H4 C40 3.3270 no . 1_655
H4 H6 2.8982 no . 2_656
H4 H11 3.5450 no . 2_646
H4 H11 3.5649 no . 2_656
H4 H31 2.8019 no . 2_646
H4 H40 2.6495 no . 1_655
H5 S6 2.9956 no . .
H5 S12 3.2145 no . 2_546
H5 C10 3.4678 no . 2_646
H5 H10 3.4490 no . 2_656
H6 S9 3.3189 no . .
H6 S12 3.1133 no . 2_546
H6 N9 3.2870 no . .
H6 N12 2.8446 no . 2_546
H6 C4 3.5314 no . 2_646
H6 C8 3.5710 no . 2_646
H6 C9 3.5616 no . 2_646
H6 H4 2.8982 no . 2_646
H6 H9 3.4636 no . 2_656
H6 H40 3.4415 no . 2_546
H9 S9 2.8207 no . 2_646
H9 S12 3.3204 no . 1_655
H9 N9 2.8071 no . 2_646
H9 N12 3.3794 no . 1_655
H9 C6 3.3238 no . 2_646
H9 C7 3.4138 no . 2_646
H9 H6 3.4636 no . 2_646
H9 H11 3.0743 no . 2_646
H10 S6 3.4189 no . 2_646
H10 S7 2.7429 no . 1_656
H10 S9 3.1149 no . 2_646
H10 C2 3.3687 no . 2_646
H10 C5 3.2955 no . 2_646
H10 H5 3.4490 no . 2_646
H11 N9 2.7663 no . .
H11 C4 3.3661 no . 2_656
H11 C7 3.5306 no . 2_656
H11 C31 3.1885 no . .
H11 C40 3.5898 no . 2_546
H11 H4 3.5649 no . 2_646
H11 H4 3.5450 no . 2_656
H11 H9 3.0743 no . 2_656
H11 H31 2.5918 no . .
H11 H40 2.7446 no . 2_546
H12 N1 3.5717 no . 2_656
H12 C2 3.4943 no . 2_656
H12 C3 3.4732 no . 2_656
H12 C31 2.9403 no . .
H12 C32 2.9305 no . .
H12 C39 3.2335 no . 2_546
H12 C40 3.3640 no . 2_546
H12 H3 3.5547 no . 2_646
H12 H3 3.5558 no . 2_656
H12 H31 2.7285 no . .
H12 H32 2.7023 no . .
H12 H37 3.4749 no . .
H12 H39 2.5916 no . 2_546
H12 H40 2.8674 no . 2_546
H17 C26 3.3603 no . 2_555
H17 C27 3.4057 no . 2_555
H17 C45 3.2359 no . 2_645
H17 C46 3.1774 no . 2_645
H17 C53 3.0508 no . .
H17 C54 2.9400 no . .
H17 H26 3.5813 no . 2_545
H17 H26 3.5249 no . 2_555
H17 H45 2.6923 no . 2_645
H17 H46 2.5767 no . 2_645
H17 H53 2.8170 no . .
H17 H54 2.6381 no . .
H18 N16 2.7473 no . .
H18 C20 3.4894 no . 2_555
H18 C22 3.5195 no . 2_555
H18 C25 3.4745 no . 2_555
H18 C45 3.5835 no . 2_645
H18 C54 3.4009 no . .
H18 H20 2.8793 no . 2_555
H18 H25 3.4802 no . 2_545
H18 H45 2.7115 no . 2_645
H18 H54 2.7720 no . .
H19 S10 3.0702 no . .
H19 S11 3.5874 no . 2_546
H19 S13 3.3594 no . 1_455
H19 S16 3.1852 no . 2_545
H19 C24 3.4897 no . 2_545
H19 H24 3.4084 no . 2_555
H20 S13 3.1960 no . 1_455
H20 S16 2.9515 no . 2_545
H20 N13 3.1814 no . 1_455
H20 N16 2.8459 no . 2_545
H20 C18 3.4538 no . 2_545
H20 C22 3.4486 no . 2_545
H20 C23 3.4735 no . 2_545
H20 H18 2.8793 no . 2_545
H20 H23 3.5868 no . 2_545
H20 H23 3.5142 no . 2_555
H20 H54 3.5930 no . 2_545
H23 S13 3.0183 no . 2_645
H23 S16 3.3926 no . .
H23 N13 2.8589 no . 2_645
H23 N16 3.4408 no . .
H23 C20 3.3520 no . 2_545
H23 C21 3.4394 no . 2_545
H23 H20 3.5142 no . 2_545
H23 H20 3.5868 no . 2_555
H23 H25 3.0422 no . 2_545
H23 H45 3.5436 no . 2_645
H24 S10 3.3257 no . 2_545
H24 S11 2.7728 no . 1_554
H24 S13 3.2625 no . 2_645
H24 C16 3.3503 no . 2_545
H24 C19 3.2834 no . 2_545
H24 H19 3.4084 no . 2_545
H25 N13 2.7925 no . 1_455
H25 C18 3.3199 no . 2_555
H25 C21 3.4833 no . 2_555
H25 C45 3.1684 no . 1_455
H25 H18 3.4802 no . 2_555
H25 H23 3.0422 no . 2_555
H25 H45 2.5373 no . 1_455
H25 H54 2.7688 no . 2_545
H26 C16 3.4951 no . 2_555
H26 C17 3.4756 no . 2_555
H26 C45 3.0071 no . 1_455
H26 C46 2.9636 no . 1_455
H26 C53 3.2572 no . 2_545
H26 C54 3.2749 no . 2_545
H26 H17 3.5249 no . 2_545
H26 H17 3.5813 no . 2_555
H26 H45 2.7858 no . 1_455
H26 H46 2.7301 no . 1_455
H26 H51 3.4322 no . 1_455
H26 H53 2.6794 no . 2_545
H26 H54 2.7156 no . 2_545
H31 C3 2.9011 no . 2_656
H31 C4 3.0120 no . 2_656
H31 C11 3.1877 no . .
H31 C12 3.2581 no . .
H31 C40 3.3214 no . 2_556
H31 C41 3.4438 no . 2_556
H31 H3 2.5916 no . 2_656
H31 H4 2.8019 no . 2_656
H31 H11 2.5918 no . .
H31 H12 2.7285 no . .
H31 H40 3.4243 no . 2_556
H32 N1 2.7230 no . 2_656
H32 C3 3.3459 no . 2_656
H32 C12 3.5732 no . .
H32 C34 3.4931 no . 2_556
H32 C36 3.4854 no . 2_556
H32 C39 3.3775 no . 2_556
H32 H3 2.6976 no . 2_656
H32 H12 2.7023 no . .
H32 H34 2.8928 no . 2_556
H32 H39 3.5887 no . 2_546
H32 H39 3.5135 no . 2_556
H33 S1 3.1787 no . 1_455
H33 S4 3.3959 no . 2_556
H33 S14 2.8220 no . 1_455
H33 S15 3.5637 no . 2_545
H33 C38 3.4009 no . 2_546
H33 C41 3.4882 no . 2_546
H33 H38 3.4746 no . 2_556
H34 S1 2.9340 no . 1_455
H34 S4 3.1953 no . 2_556
H34 N1 2.8636 no . 1_455
H34 N4 3.1834 no . 2_556
H34 C32 3.4975 no . 2_546
H34 C36 3.4329 no . 2_546
H34 C37 3.4402 no . 2_546
H34 H32 2.8928 no . 2_546
H34 H37 3.5549 no . 2_546
H34 H37 3.5443 no . 2_556
H37 S1 3.3363 no . 2_656
H37 S4 3.0463 no . .
H37 N1 3.4015 no . 2_656
H37 N4 2.8477 no . .
H37 C34 3.4365 no . 2_546
H37 C35 3.5519 no . 2_546
H37 H12 3.4749 no . .
H37 H34 3.5443 no . 2_546
H37 H34 3.5549 no . 2_556
H37 H39 3.0748 no . 2_546
H38 S4 3.2115 no . .
H38 S14 3.5780 no . 2_646
H38 S15 2.9002 no . 1_556
H38 C30 3.4741 no . 2_546
H38 C33 3.3590 no . 2_546
H38 H33 3.4746 no . 2_546
H39 N4 2.8335 no . 2_556
H39 C12 3.1979 no . 2_556
H39 C32 3.3703 no . 2_556
H39 C35 3.4312 no . 2_556
H39 H3 2.7896 no . 1_455
H39 H12 2.5916 no . 2_556
H39 H32 3.5135 no . 2_546
H39 H32 3.5887 no . 2_556
H39 H37 3.0748 no . 2_556
H40 C3 3.2495 no . 1_455
H40 C4 3.2388 no . 1_455
H40 C11 3.0042 no . 2_556
H40 C12 3.0614 no . 2_556
H40 C30 3.4645 no . 2_556
H40 C31 3.5190 no . 2_556
H40 H3 2.6787 no . 1_455
H40 H4 2.6495 no . 1_455
H40 H6 3.4415 no . 2_556
H40 H11 2.7446 no . 2_556
H40 H12 2.8674 no . 2_556
H40 H31 3.4243 no . 2_546
H45 C17 2.9538 no . 2_655
H45 C18 2.9699 no . 2_655
H45 C25 3.1760 no . 1_655
H45 C26 3.2988 no . 1_655
H45 C54 3.4769 no . 2_655
H45 C55 3.5080 no . 2_655
H45 H17 2.6923 no . 2_655
H45 H18 2.7115 no . 2_655
H45 H23 3.5436 no . 2_655
H45 H25 2.5373 no . 1_655
H45 H26 2.7858 no . 1_655
H45 H54 3.5236 no . 2_645
H45 H54 3.5790 no . 2_655
H46 N5 2.7650 no . 2_655
H46 C17 3.2211 no . 2_655
H46 C26 3.5891 no . 1_655
H46 C50 3.4886 no . 2_655
H46 C53 3.3009 no . 2_655
H46 H17 2.5767 no . 2_655
H46 H26 2.7301 no . 1_655
H46 H48 3.0161 no . 2_655
H46 H53 3.4406 no . 2_655
H47 S2 3.3399 no . .
H47 S3 2.8007 no . 2_656
H47 S5 3.1647 no . .
H47 S8 3.5209 no . 2_555
H47 C52 3.2952 no . 2_645
H47 C55 3.3759 no . 2_645
H47 H52 3.4393 no . 2_645
H48 S5 2.8856 no . .
H48 S8 3.2085 no . 2_555
H48 N5 2.8560 no . .
H48 N8 3.2512 no . 2_555
H48 C50 3.4285 no . 2_645
H48 C51 3.3920 no . 2_645
H48 H46 3.0161 no . 2_645
H48 H51 3.5593 no . 2_645
H48 H51 3.5398 no . 2_655
H51 S5 3.3799 no . 2_655
H51 S8 3.0458 no . 1_655
H51 N5 3.3588 no . 2_655
H51 N8 2.8292 no . 1_655
H51 C48 3.4667 no . 2_645
H51 C49 3.5180 no . 2_645
H51 C53 3.5356 no . 2_645
H51 H26 3.4322 no . 1_655
H51 H48 3.5398 no . 2_645
H51 H48 3.5593 no . 2_655
H51 H53 2.9222 no . 2_645
H52 S2 3.0124 no . 2_655
H52 S3 3.5972 no . 1_554
H52 S8 3.2054 no . 1_655
H52 C47 3.4795 no . 2_645
H52 H47 3.4393 no . 2_655
H53 N8 2.7837 no . 2_555
H53 C26 3.3056 no . 2_555
H53 C46 3.4610 no . 2_655
H53 C49 3.4662 no . 2_655
H53 C51 3.4934 no . 2_655
H53 H17 2.8170 no . .
H53 H26 2.6794 no . 2_555
H53 H46 3.4406 no . 2_645
H53 H51 2.9222 no . 2_655
H54 N13 3.5997 no . 2_655
H54 C17 3.2337 no . .
H54 C18 3.2924 no . .
H54 C25 3.0061 no . 2_555
H54 C26 2.9729 no . 2_555
H54 C44 3.3939 no . 2_655
H54 C45 3.3668 no . 2_655
H54 H17 2.6381 no . .
H54 H18 2.7720 no . .
H54 H20 3.5930 no . 2_555
H54 H25 2.7688 no . 2_555
H54 H26 2.7156 no . 2_555
H54 H45 3.5790 no . 2_645
H54 H45 3.5236 no . 2_655
