# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2061208'
loop_
_audit_author_name
_audit_author_address
'Joel T Mague'
;South ural state university
Russia
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 Co N4 S4, 2(C8 H12 N)'
_chemical_formula_sum            'C20 H24 Co N6 S4'
_chemical_formula_weight         535.62

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.6374(5)
_cell_length_b                   5.02710(10)
_cell_length_c                   28.1614(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.374(2)
_cell_angle_gamma                90
_cell_volume                     2503.99(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3304
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      27.88

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.038
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD with APEX II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            5794
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3102
_reflns_number_gt                2124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXL-2018/3
_computing_publication_material  SHELXL-2018/3
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.3155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3102
_refine_ls_number_parameters     154
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.62275(14) 0.250000 0.02672(18) Uani 1 2 d S T P . .
S1 S 0.50457(6) 1.0939(3) 0.39587(4) 0.0520(3) Uani 1 1 d . . . . .
S2 S 0.31423(5) -0.00187(19) 0.25587(3) 0.0289(2) Uani 1 1 d . . . . .
N2 N 0.51242(16) 0.8293(6) 0.31093(11) 0.0316(7) Uani 1 1 d . . . . .
N3 N 0.41441(16) 0.3829(6) 0.24299(11) 0.0328(7) Uani 1 1 d . . . . .
C10 C 0.51013(19) 0.9415(7) 0.34619(13) 0.0295(8) Uani 1 1 d . . . . .
C11 C 0.37328(18) 0.2202(7) 0.24766(12) 0.0244(7) Uani 1 1 d . . . . .
N1 N 0.35761(17) 0.5109(6) 0.34191(11) 0.0273(6) Uani 1 1 d D . . . .
H1A H 0.370(2) 0.644(6) 0.3246(13) 0.048(13) Uiso 1 1 d D . . . .
H1B H 0.4023(15) 0.430(8) 0.3597(14) 0.056(14) Uiso 1 1 d D . . . .
H1C H 0.330(2) 0.389(6) 0.3193(12) 0.047(12) Uiso 1 1 d D . . . .
C2 C 0.3174(2) 0.6211(7) 0.37604(13) 0.0315(8) Uani 1 1 d . . . . .
H2A H 0.274166 0.731491 0.356506 0.038 Uiso 1 1 calc R U . . .
H2B H 0.352324 0.735894 0.401614 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2891(2) 0.3977(7) 0.40153(13) 0.0292(8) Uani 1 1 d . . . . .
C4 C 0.3315(2) 0.2975(8) 0.44802(13) 0.0325(8) Uani 1 1 d . . . . .
C5 C 0.3011(2) 0.0886(7) 0.46830(14) 0.0351(9) Uani 1 1 d . . . . .
H5 H 0.329598 0.017754 0.499900 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2311(2) -0.0175(8) 0.44375(15) 0.0391(9) Uani 1 1 d . . . . .
H6 H 0.211889 -0.159851 0.458379 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1887(2) 0.0836(8) 0.39776(14) 0.0379(9) Uani 1 1 d . . . . .
H7 H 0.140451 0.010581 0.380565 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2170(2) 0.2913(8) 0.37710(13) 0.0340(9) Uani 1 1 d . . . . .
H8 H 0.187453 0.363626 0.345899 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4076(2) 0.4082(9) 0.47750(15) 0.0437(10) Uani 1 1 d . . . . .
H9A H 0.440073 0.416472 0.456099 0.066 Uiso 1 1 calc R U . . .
H9B H 0.431036 0.292872 0.506274 0.066 Uiso 1 1 calc R U . . .
H9C H 0.401303 0.587421 0.489304 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.956(3) 2_655 ?
Co1 N2 1.956(3) . ?
Co1 N3 1.959(3) 2_655 ?
Co1 N3 1.959(3) . ?
S1 C10 1.627(4) . ?
S2 C11 1.634(4) . ?
N2 C10 1.154(4) . ?
N3 C11 1.157(4) . ?
N1 C2 1.499(4) . ?
C2 C3 1.515(5) . ?
C3 C4 1.393(5) . ?
C3 C8 1.407(5) . ?
C4 C5 1.397(5) . ?
C4 C9 1.507(5) . ?
C5 C6 1.378(5) . ?
C6 C7 1.384(5) . ?
C7 C8 1.379(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N2 115.87(18) 2_655 . ?
N2 Co1 N3 106.41(12) 2_655 2_655 ?
N2 Co1 N3 111.76(12) . 2_655 ?
N2 Co1 N3 111.76(12) 2_655 . ?
N2 Co1 N3 106.41(12) . . ?
N3 Co1 N3 104.05(18) 2_655 . ?
C10 N2 Co1 171.0(3) . . ?
C11 N3 Co1 166.3(3) . . ?
N2 C10 S1 178.2(4) . . ?
N3 C11 S2 177.7(3) . . ?
N1 C2 C3 110.4(3) . . ?
C4 C3 C8 119.6(3) . . ?
C4 C3 C2 122.3(3) . . ?
C8 C3 C2 118.1(3) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C9 122.8(4) . . ?
C5 C4 C9 119.0(3) . . ?
C6 C5 C4 121.8(4) . . ?
C5 C6 C7 119.9(4) . . ?
C8 C7 C6 119.4(4) . . ?
C7 C8 C3 121.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 92.3(4) . . . . ?
N1 C2 C3 C8 -88.2(4) . . . . ?
C8 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C4 C5 -179.1(3) . . . . ?
C8 C3 C4 C9 -177.4(3) . . . . ?
C2 C3 C4 C9 2.0(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C9 C4 C5 C6 178.5(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C6 C7 C8 C3 1.5(6) . . . . ?
C4 C3 C8 C7 -2.0(6) . . . . ?
C2 C3 C8 C7 178.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A S2 0.899(19) 2.59(3) 3.360(3) 144(3) 1_565 yes
N1 H1B S1 0.920(19) 2.51(2) 3.403(3) 164(4) 1_545 yes
N1 H1C S2 0.914(18) 2.61(2) 3.455(3) 154(3) . yes
N1 H1C S2 0.914(18) 2.90(3) 3.505(3) 125(3) 4 yes

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2087028'
loop_
_audit_author_name
_audit_author_address
'Joel T Mague'
;South ural state university
Russia
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H12 N, C N S'
_chemical_formula_sum            'C9 H12 N2 S'
_chemical_formula_weight         180.27

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.5707(3)
_cell_length_b                   10.0248(5)
_cell_length_c                   14.7305(8)
_cell_angle_alpha                100.787(2)
_cell_angle_beta                 91.137(3)
_cell_angle_gamma                90.534(3)
_cell_volume                     952.88(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4290
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.286
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD with APEX II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            8562
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.068
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             8562
_reflns_number_gt                6982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.803
_reflns_Friedel_fraction_full    0.886

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Collect (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXL-2018/3
_computing_publication_material  SHELXL-2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+0.7574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8562
_refine_ls_number_parameters     473
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2192(7) 0.3192(5) 0.4037(3) 0.0307(10) Uani 1 1 d D . . . .
H1C H 0.330(6) 0.269(5) 0.390(4) 0.037 Uiso 1 1 d D U . . .
H1D H 0.120(6) 0.264(5) 0.417(4) 0.037 Uiso 1 1 d D U . . .
H1E H 0.221(8) 0.392(4) 0.450(3) 0.037 Uiso 1 1 d D U . . .
C1 C 0.1491(9) 0.3752(5) 0.3217(3) 0.0374(12) Uani 1 1 d . . . . .
H1A H 0.239604 0.451790 0.314406 0.045 Uiso 1 1 calc R U . . .
H1B H 0.009769 0.410651 0.332132 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1492(8) 0.2701(5) 0.2349(3) 0.0300(11) Uani 1 1 d . . . . .
C3 C 0.3104(9) 0.2587(6) 0.1748(4) 0.0368(12) Uani 1 1 d . . . . .
C4 C 0.2990(9) 0.1607(6) 0.0939(4) 0.0412(13) Uani 1 1 d . . . . .
H4 H 0.408056 0.153482 0.051912 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1355(10) 0.0753(6) 0.0736(4) 0.0461(14) Uani 1 1 d . . . . .
H5 H 0.131908 0.009395 0.018063 0.055 Uiso 1 1 calc R U . . .
C6 C -0.0264(10) 0.0840(6) 0.1338(4) 0.0459(14) Uani 1 1 d . . . . .
H6 H -0.140381 0.024010 0.120174 0.055 Uiso 1 1 calc R U . . .
C7 C -0.0184(8) 0.1817(6) 0.2140(4) 0.0386(13) Uani 1 1 d . . . . .
H7 H -0.128469 0.188792 0.255412 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4967(9) 0.3500(7) 0.1938(4) 0.0523(16) Uani 1 1 d . . . . .
H8A H 0.459176 0.443339 0.190461 0.078 Uiso 1 1 calc R U . . .
H8B H 0.599713 0.318672 0.147722 0.078 Uiso 1 1 calc R U . . .
H8C H 0.552093 0.347142 0.255707 0.078 Uiso 1 1 calc R U . . .
N2 N 0.2042(8) 0.8398(5) 0.3811(3) 0.0370(11) Uani 1 1 d D . . . .
H2A H 0.126(8) 0.774(5) 0.397(4) 0.044 Uiso 1 1 d D U . . .
H2B H 0.331(5) 0.806(6) 0.381(4) 0.044 Uiso 1 1 d D U . . .
H2C H 0.201(9) 0.907(5) 0.432(3) 0.044 Uiso 1 1 d D U . . .
C9 C 0.1471(8) 0.8763(5) 0.2916(3) 0.0335(11) Uani 1 1 d . . . . .
H9A H 0.234448 0.952892 0.281344 0.040 Uiso 1 1 calc R U . . .
H9B H 0.004230 0.907079 0.293647 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1686(7) 0.7589(5) 0.2116(3) 0.0294(10) Uani 1 1 d . . . . .
C11 C 0.3393(8) 0.7471(5) 0.1558(3) 0.0285(10) Uani 1 1 d . . . . .
C12 C 0.3450(8) 0.6375(5) 0.0818(3) 0.0359(12) Uani 1 1 d . . . . .
H12 H 0.459474 0.628318 0.042807 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1896(9) 0.5421(6) 0.0636(4) 0.0417(13) Uani 1 1 d . . . . .
H13 H 0.197612 0.468944 0.012532 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0210(9) 0.5533(6) 0.1202(4) 0.0401(13) Uani 1 1 d . . . . .
H14 H -0.085978 0.487518 0.108572 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0114(8) 0.6616(5) 0.1938(4) 0.0366(12) Uani 1 1 d . . . . .
H15 H -0.103204 0.669939 0.232652 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5110(8) 0.8480(5) 0.1728(4) 0.0352(12) Uani 1 1 d . . . . .
H16A H 0.464099 0.935678 0.160854 0.053 Uiso 1 1 calc R U . . .
H16B H 0.622745 0.815942 0.131536 0.053 Uiso 1 1 calc R U . . .
H16C H 0.558988 0.858414 0.237211 0.053 Uiso 1 1 calc R U . . .
N3 N 0.7889(7) 0.8753(5) 0.6189(3) 0.0285(9) Uani 1 1 d D . . . .
H3A H 0.685(6) 0.816(5) 0.618(4) 0.034 Uiso 1 1 d D U . . .
H3B H 0.900(6) 0.819(5) 0.607(4) 0.034 Uiso 1 1 d D U . . .
H3C H 0.757(8) 0.924(5) 0.575(3) 0.034 Uiso 1 1 d D U . . .
C17 C 0.8297(8) 0.9732(5) 0.7068(3) 0.0297(10) Uani 1 1 d . . . . .
H17A H 0.719930 1.041074 0.716487 0.036 Uiso 1 1 calc R U . . .
H17B H 0.959814 1.022007 0.702547 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8411(7) 0.9010(5) 0.7880(3) 0.0277(10) Uani 1 1 d . . . . .
C19 C 0.6821(8) 0.9107(5) 0.8513(3) 0.0302(11) Uani 1 1 d . . . . .
C20 C 0.7040(9) 0.8427(6) 0.9257(4) 0.0440(14) Uani 1 1 d . . . . .
H20 H 0.599397 0.849074 0.969837 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8727(11) 0.7670(7) 0.9363(4) 0.0541(17) Uani 1 1 d . . . . .
H21 H 0.883242 0.721835 0.987400 0.065 Uiso 1 1 calc R U . . .
C22 C 1.0257(10) 0.7560(6) 0.8739(4) 0.0511(16) Uani 1 1 d . . . . .
H22 H 1.141811 0.702831 0.880993 0.061 Uiso 1 1 calc R U . . .
C23 C 1.0092(9) 0.8237(5) 0.7996(4) 0.0378(12) Uani 1 1 d . . . . .
H23 H 1.115467 0.816558 0.756268 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4952(8) 0.9913(6) 0.8419(4) 0.0424(13) Uani 1 1 d . . . . .
H24A H 0.405402 0.986864 0.893619 0.064 Uiso 1 1 calc R U . . .
H24B H 0.423748 0.953705 0.783540 0.064 Uiso 1 1 calc R U . . .
H24C H 0.533800 1.086054 0.842370 0.064 Uiso 1 1 calc R U . . .
N4 N 0.7364(8) 0.3995(5) 0.6137(3) 0.0376(11) Uani 1 1 d D . . . .
H4A H 0.806(8) 0.320(4) 0.601(4) 0.045 Uiso 1 1 d D U . . .
H4B H 0.603(5) 0.374(6) 0.612(4) 0.045 Uiso 1 1 d D U . . .
H4C H 0.736(9) 0.451(5) 0.570(3) 0.045 Uiso 1 1 d D U . . .
C25 C 0.8438(8) 0.4743(5) 0.6988(3) 0.0349(11) Uani 1 1 d . . . . .
H25A H 0.783182 0.565219 0.716598 0.042 Uiso 1 1 calc R U . . .
H25B H 0.988642 0.487191 0.684974 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8314(8) 0.4007(5) 0.7793(3) 0.0303(11) Uani 1 1 d . . . . .
C27 C 0.6663(8) 0.4185(5) 0.8380(3) 0.0298(11) Uani 1 1 d . . . . .
C28 C 0.6693(8) 0.3535(5) 0.9141(4) 0.0377(12) Uani 1 1 d . . . . .
H28 H 0.558442 0.364784 0.955085 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8306(9) 0.2730(5) 0.9308(4) 0.0404(13) Uani 1 1 d . . . . .
H29 H 0.829812 0.230361 0.983238 0.048 Uiso 1 1 calc R U . . .
C30 C 0.9919(9) 0.2545(6) 0.8720(4) 0.0409(13) Uani 1 1 d . . . . .
H30 H 1.101818 0.198425 0.883106 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9930(8) 0.3180(5) 0.7966(4) 0.0356(12) Uani 1 1 d . . . . .
H31 H 1.104556 0.305570 0.756003 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4871(8) 0.5055(6) 0.8223(4) 0.0378(12) Uani 1 1 d . . . . .
H32A H 0.534935 0.598067 0.821394 0.057 Uiso 1 1 calc R U . . .
H32B H 0.390518 0.507284 0.872390 0.057 Uiso 1 1 calc R U . . .
H32C H 0.419660 0.467425 0.763097 0.057 Uiso 1 1 calc R U . . .
S1 S 0.88098(17) 0.10586(12) 0.47860(9) 0.0289(3) Uani 1 1 d . . . . .
N5 N 0.5281(7) 0.1144(5) 0.3680(3) 0.0400(11) Uani 1 1 d . . . . .
C33 C 0.6726(8) 0.1115(5) 0.4135(4) 0.0295(11) Uani 1 1 d . . . . .
S2 S 0.11181(17) 0.62519(12) 0.53025(8) 0.0289(3) Uani 1 1 d . . . . .
N6 N 0.4697(7) 0.6858(5) 0.6398(3) 0.0384(11) Uani 1 1 d . . . . .
C34 C 0.3217(8) 0.6611(5) 0.5947(3) 0.0259(10) Uani 1 1 d . . . . .
S3 S 0.6748(2) 0.73811(15) 0.39537(11) 0.0441(4) Uani 1 1 d . . . . .
N7 N 0.6564(7) 0.4718(4) 0.4270(3) 0.0343(11) Uani 1 1 d . . . . .
C35 C 0.6583(9) 0.5839(7) 0.4164(4) 0.0385(14) Uani 1 1 d . . . . .
S4 S 0.31995(19) 0.00719(13) 0.59316(10) 0.0351(3) Uani 1 1 d . . . . .
N8 N 0.3265(8) 0.2899(5) 0.6035(3) 0.0409(12) Uani 1 1 d . . . . .
C36 C 0.3241(8) 0.1724(6) 0.5982(3) 0.0320(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.491(6) . ?
N1 H1C 0.89(3) . ?
N1 H1D 0.90(3) . ?
N1 H1E 0.90(3) . ?
C1 C2 1.496(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.386(7) . ?
C2 C7 1.400(7) . ?
C3 C4 1.396(8) . ?
C3 C8 1.512(8) . ?
C4 C5 1.360(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C9 1.476(6) . ?
N2 H2A 0.90(3) . ?
N2 H2B 0.90(3) . ?
N2 H2C 0.91(3) . ?
C9 C10 1.511(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.396(7) . ?
C10 C15 1.400(7) . ?
C11 C12 1.397(7) . ?
C11 C16 1.494(7) . ?
C12 C13 1.380(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N3 C17 1.489(6) . ?
N3 H3A 0.90(3) . ?
N3 H3B 0.92(3) . ?
N3 H3C 0.91(3) . ?
C17 C18 1.510(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.381(7) . ?
C18 C19 1.406(7) . ?
C19 C20 1.401(7) . ?
C19 C24 1.494(8) . ?
C20 C21 1.372(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N4 C25 1.495(7) . ?
N4 H4A 0.91(3) . ?
N4 H4B 0.91(3) . ?
N4 H4C 0.89(3) . ?
C25 C26 1.512(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.392(7) . ?
C26 C31 1.402(7) . ?
C27 C28 1.398(7) . ?
C27 C32 1.511(7) . ?
C28 C29 1.384(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
S1 C33 1.664(5) . ?
N5 C33 1.154(7) . ?
S2 C34 1.656(5) . ?
N6 C34 1.165(7) . ?
S3 C35 1.635(7) . ?
N7 C35 1.164(7) . ?
S4 C36 1.643(6) . ?
N8 C36 1.166(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1C 110(4) . . ?
C1 N1 H1D 108(4) . . ?
H1C N1 H1D 108(5) . . ?
C1 N1 H1E 103(3) . . ?
H1C N1 H1E 121(5) . . ?
H1D N1 H1E 106(5) . . ?
N1 C1 C2 111.9(4) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C7 119.3(5) . . ?
C3 C2 C1 121.7(5) . . ?
C7 C2 C1 119.0(5) . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 C8 121.9(5) . . ?
C4 C3 C8 119.2(5) . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 121.1(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N2 H2A 114(4) . . ?
C9 N2 H2B 112(4) . . ?
H2A N2 H2B 103(5) . . ?
C9 N2 H2C 117(4) . . ?
H2A N2 H2C 103(5) . . ?
H2B N2 H2C 105(5) . . ?
N2 C9 C10 112.4(4) . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 120.2(5) . . ?
C11 C10 C9 121.4(4) . . ?
C15 C10 C9 118.3(5) . . ?
C10 C11 C12 117.9(5) . . ?
C10 C11 C16 122.0(4) . . ?
C12 C11 C16 120.2(5) . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 120.9(5) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N3 H3A 117(4) . . ?
C17 N3 H3B 109(3) . . ?
H3A N3 H3B 103(5) . . ?
C17 N3 H3C 108(4) . . ?
H3A N3 H3C 105(5) . . ?
H3B N3 H3C 115(5) . . ?
N3 C17 C18 111.0(4) . . ?
N3 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C23 C18 C19 119.7(5) . . ?
C23 C18 C17 119.5(5) . . ?
C19 C18 C17 120.8(5) . . ?
C20 C19 C18 117.8(5) . . ?
C20 C19 C24 119.9(5) . . ?
C18 C19 C24 122.3(4) . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.2(5) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N4 H4A 103(4) . . ?
C25 N4 H4B 123(4) . . ?
H4A N4 H4B 105(5) . . ?
C25 N4 H4C 110(4) . . ?
H4A N4 H4C 117(6) . . ?
H4B N4 H4C 100(5) . . ?
N4 C25 C26 112.8(4) . . ?
N4 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N4 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C31 120.1(4) . . ?
C27 C26 C25 120.9(5) . . ?
C31 C26 C25 119.0(5) . . ?
C26 C27 C28 118.0(5) . . ?
C26 C27 C32 122.4(4) . . ?
C28 C27 C32 119.6(5) . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 S1 179.5(5) . . ?
N6 C34 S2 179.7(6) . . ?
N7 C35 S3 175.4(6) . . ?
N8 C36 S4 178.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -96.8(6) . . . . ?
N1 C1 C2 C7 83.5(6) . . . . ?
C7 C2 C3 C4 1.2(7) . . . . ?
C1 C2 C3 C4 -178.5(5) . . . . ?
C7 C2 C3 C8 -179.4(5) . . . . ?
C1 C2 C3 C8 1.0(7) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C8 C3 C4 C5 179.5(5) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
C5 C6 C7 C2 -0.3(8) . . . . ?
C3 C2 C7 C6 -0.6(7) . . . . ?
C1 C2 C7 C6 179.1(5) . . . . ?
N2 C9 C10 C11 -99.1(5) . . . . ?
N2 C9 C10 C15 81.5(6) . . . . ?
C15 C10 C11 C12 1.1(7) . . . . ?
C9 C10 C11 C12 -178.3(4) . . . . ?
C15 C10 C11 C16 -179.5(4) . . . . ?
C9 C10 C11 C16 1.1(7) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C16 C11 C12 C13 -180.0(5) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C10 -0.1(8) . . . . ?
C11 C10 C15 C14 -0.8(7) . . . . ?
C9 C10 C15 C14 178.7(5) . . . . ?
N3 C17 C18 C23 73.0(6) . . . . ?
N3 C17 C18 C19 -106.4(5) . . . . ?
C23 C18 C19 C20 1.4(7) . . . . ?
C17 C18 C19 C20 -179.2(4) . . . . ?
C23 C18 C19 C24 -179.2(5) . . . . ?
C17 C18 C19 C24 0.2(7) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C24 C19 C20 C21 179.6(5) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C23 0.6(9) . . . . ?
C19 C18 C23 C22 -0.8(7) . . . . ?
C17 C18 C23 C22 179.8(5) . . . . ?
C21 C22 C23 C18 -0.2(9) . . . . ?
N4 C25 C26 C27 -86.4(6) . . . . ?
N4 C25 C26 C31 96.2(6) . . . . ?
C31 C26 C27 C28 0.9(7) . . . . ?
C25 C26 C27 C28 -176.5(5) . . . . ?
C31 C26 C27 C32 -179.5(5) . . . . ?
C25 C26 C27 C32 3.1(7) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C32 C27 C28 C29 -180.0(5) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
C27 C26 C31 C30 -0.6(7) . . . . ?
C25 C26 C31 C30 176.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1C N5 0.89(3) 2.02(3) 2.886(7) 163(5) . yes
N1 H1D S1 0.90(3) 2.52(3) 3.409(5) 170(5) 1_455 yes
N1 H1E S2 0.90(3) 2.53(3) 3.367(5) 155(5) . yes
N2 H2A S2 0.90(3) 2.68(4) 3.409(5) 139(5) . yes
N2 H2B S3 0.90(3) 2.38(3) 3.280(6) 173(5) . yes
N2 H2C S4 0.91(3) 2.50(4) 3.327(5) 151(5) 1_565 yes
N3 H3A N6 0.90(3) 1.99(3) 2.876(6) 169(5) . yes
N3 H3B S2 0.92(3) 2.51(3) 3.388(5) 159(5) 1_655 yes
N3 H3C S1 0.91(3) 2.64(4) 3.433(4) 147(4) 1_565 yes
N4 H4A S1 0.91(3) 2.59(4) 3.386(5) 146(5) . yes
N4 H4B N8 0.91(3) 1.99(3) 2.890(8) 171(6) . yes
N4 H4C N7 0.89(3) 2.21(4) 3.010(6) 149(5) . yes

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.064

