# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_smligand_a
_database_code_depnum_ccdc_archive 'CCDC 2279830'
loop_
_audit_author_name
_audit_author_address
'Dr. Bholanath Mondal'
;IACS, Kolkata
India
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H20 N4 O5 S'
_chemical_formula_sum            'C31 H20 N4 O5 S'
_chemical_formula_weight         560.57

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   8.090(4)
_cell_length_b                   11.340(6)
_cell_length_c                   15.677(8)
_cell_angle_alpha                73.356(17)
_cell_angle_beta                 87.625(16)
_cell_angle_gamma                79.487(17)
_cell_volume                     1354.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    188
_cell_measurement_reflns_used    4344
_cell_measurement_theta_min      2.634
_cell_measurement_theta_max      27.263

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             580.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      188(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13803
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.634
_diffrn_reflns_theta_max         27.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5893
_reflns_number_gt                4344
_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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  ?
_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)+(0.1739P)²+0.0766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6095
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2420
_refine_ls_wR_factor_gt          0.2105
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_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
S1 S 0.19956(9) 0.58841(6) 0.61464(4) 0.0453(2) Uani 1 1 d . . . . .
O1 O 0.4645(2) 0.29497(14) 0.48379(10) 0.0394(4) Uani 1 1 d . . . . .
O2 O 0.7537(3) 0.1446(2) 0.55492(17) 0.0681(6) Uani 1 1 d . . . . .
N2 N 0.2548(3) 0.53119(19) 0.19323(13) 0.0467(5) Uani 1 1 d . . . . .
N3 N 0.6560(3) 0.1127(2) 0.61483(17) 0.0528(6) Uani 1 1 d . . . . .
O4 O 0.0571(3) -0.1332(2) 0.64672(18) 0.0796(7) Uani 1 1 d . . . . .
N1 N 0.2901(3) 0.3534(2) 0.62608(13) 0.0486(5) Uani 1 1 d . . . . .
C14 C 0.3964(3) 0.1922(2) 0.52280(14) 0.0365(5) Uani 1 1 d . . . . .
O3 O 0.6862(4) 0.0894(2) 0.69474(17) 0.0862(8) Uani 1 1 d . . . . .
C13 C 0.3576(3) 0.4008(2) 0.43219(15) 0.0378(5) Uani 1 1 d . . . . .
C9 C 0.1653(3) 0.5898(2) 0.41341(16) 0.0421(5) Uani 1 1 d . . . . .
H9 H 0.100163 0.651155 0.437352 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4893(3) 0.0979(2) 0.59026(16) 0.0404(5) Uani 1 1 d . . . . .
C10 C 0.1624(3) 0.6089(2) 0.32191(16) 0.0442(6) Uani 1 1 d . . . . .
H10 H 0.094169 0.681044 0.284725 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2389(3) 0.1766(2) 0.50096(17) 0.0447(6) Uani 1 1 d . . . . .
H19 H 0.175764 0.237604 0.453373 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2933(3) 0.4175(2) 0.16795(15) 0.0421(5) Uani 1 1 d . . . . .
C8 C 0.2598(3) 0.4844(2) 0.47173(15) 0.0391(5) Uani 1 1 d . . . . .
C11 C 0.2600(3) 0.5216(2) 0.28478(15) 0.0406(5) Uani 1 1 d . . . . .
N4 N 0.1978(4) -0.1257(2) 0.66566(19) 0.0645(7) Uani 1 1 d . . . . .
C12 C 0.3606(3) 0.4190(2) 0.34157(15) 0.0401(5) Uani 1 1 d . . . . .
H12 H 0.432523 0.360720 0.317501 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4263(4) -0.0060(2) 0.63857(17) 0.0462(6) Uani 1 1 d . . . . .
H16 H 0.489349 -0.067902 0.685698 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2213(3) 0.6472(2) 0.12601(16) 0.0454(6) Uani 1 1 d . . . . .
C17 C 0.2683(3) -0.0164(2) 0.61576(17) 0.0459(6) Uani 1 1 d . . . . .
C27 C 0.4202(4) 0.4026(3) 0.10877(17) 0.0509(6) Uani 1 1 d . . . . .
H27 H 0.480734 0.468436 0.083309 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2549(3) 0.4627(2) 0.56886(15) 0.0393(5) Uani 1 1 d . . . . .
C18 C 0.1738(3) 0.0734(2) 0.54790(18) 0.0473(6) Uani 1 1 d . . . . .
H18 H 0.064823 0.063671 0.533872 0.057 Uiso 1 1 calc R U . . .
O5 O 0.2874(4) -0.2057(3) 0.7234(2) 0.1048(10) Uani 1 1 d . . . . .
C1 C 0.2281(3) 0.4830(2) 0.71989(16) 0.0432(5) Uani 1 1 d . . . . .
C6 C 0.2746(3) 0.3618(3) 0.71257(16) 0.0476(6) Uani 1 1 d . . . . .
C31 C 0.2047(4) 0.3218(3) 0.20476(18) 0.0506(6) Uani 1 1 d . . . . .
H31 H 0.115836 0.332669 0.244863 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2135(4) 0.5054(3) 0.80381(17) 0.0515(6) Uani 1 1 d . . . . .
H2 H 0.186287 0.588045 0.809160 0.062 Uiso 1 1 calc R U . . .
C28 C 0.4591(4) 0.2915(3) 0.0866(2) 0.0650(8) Uani 1 1 d . . . . .
H28 H 0.546179 0.281156 0.045357 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2399(4) 0.4035(3) 0.87786(18) 0.0616(8) Uani 1 1 d . . . . .
H3 H 0.230235 0.416433 0.935236 0.074 Uiso 1 1 calc R U . . .
C21 C 0.2705(4) 0.7528(3) 0.1355(2) 0.0624(8) Uani 1 1 d . . . . .
H21 H 0.328133 0.748980 0.188062 0.075 Uiso 1 1 calc R U . . .
C25 C 0.1402(4) 0.6540(3) 0.04800(18) 0.0613(8) Uani 1 1 d . . . . .
H25 H 0.106712 0.581691 0.040140 0.074 Uiso 1 1 calc R U . . .
C30 C 0.2462(4) 0.2097(3) 0.1829(2) 0.0614(8) Uani 1 1 d . . . . .
H30 H 0.187078 0.143243 0.208956 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3723(5) 0.1952(3) 0.1238(2) 0.0654(8) Uani 1 1 d . . . . .
H29 H 0.400138 0.118843 0.108418 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2981(5) 0.2596(3) 0.78902(19) 0.0646(8) Uani 1 1 d . . . . .
H5 H 0.325647 0.176492 0.784490 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2803(5) 0.2822(3) 0.87104(19) 0.0692(9) Uani 1 1 d . . . . .
H4 H 0.295840 0.213840 0.923602 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2357(6) 0.8653(3) 0.0681(3) 0.0839(12) Uani 1 1 d . . . . .
H22 H 0.268521 0.938116 0.075434 0.101 Uiso 1 1 calc R U . . .
C24 C 0.1083(5) 0.7668(4) -0.0185(2) 0.0835(12) Uani 1 1 d . . . . .
H24 H 0.053074 0.770845 -0.071844 0.100 Uiso 1 1 calc R U . . .
C23 C 0.1548(6) 0.8717(4) -0.0085(3) 0.0931(14) Uani 1 1 d . . . . .
H23 H 0.131312 0.948562 -0.054296 0.112 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
S1 C1 1.734(3) . ?
S1 C7 1.753(2) . ?
O1 C14 1.354(3) . ?
O1 C13 1.402(3) . ?
O2 N3 1.219(3) . ?
N2 C11 1.410(3) . ?
N2 C20 1.419(3) . ?
N2 C26 1.432(3) . ?
N3 O3 1.229(3) . ?
N3 C15 1.470(3) . ?
O4 N4 1.212(4) . ?
N1 C7 1.295(3) . ?
N1 C6 1.385(3) . ?
C14 C19 1.388(3) . ?
C14 C15 1.397(3) . ?
C13 C12 1.376(3) . ?
C13 C8 1.390(3) . ?
C9 C10 1.389(3) . ?
C9 C8 1.396(3) . ?
C9 H9 0.9500 . ?
C15 C16 1.377(3) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C19 C18 1.375(4) . ?
C19 H19 0.9500 . ?
C26 C27 1.375(4) . ?
C26 C31 1.384(4) . ?
C8 C7 1.471(3) . ?
C11 C12 1.389(3) . ?
N4 O5 1.229(4) . ?
N4 C17 1.462(3) . ?
C12 H12 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C20 C21 1.376(4) . ?
C20 C25 1.388(4) . ?
C17 C18 1.384(4) . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C18 H18 0.9500 . ?
C1 C6 1.394(4) . ?
C1 C2 1.406(3) . ?
C6 C5 1.399(4) . ?
C31 C30 1.388(4) . ?
C31 H31 0.9500 . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C21 C22 1.395(4) . ?
C21 H21 0.9500 . ?
C25 C24 1.388(5) . ?
C25 H25 0.9500 . ?
C30 C29 1.370(5) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C5 C4 1.378(4) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9500 . ?
C24 C23 1.363(6) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C7 88.85(12) . . ?
C14 O1 C13 117.47(18) . . ?
C11 N2 C20 123.2(2) . . ?
C11 N2 C26 117.48(19) . . ?
C20 N2 C26 119.25(19) . . ?
O2 N3 O3 125.4(3) . . ?
O2 N3 C15 117.7(2) . . ?
O3 N3 C15 116.8(3) . . ?
C7 N1 C6 111.3(2) . . ?
O1 C14 C19 123.8(2) . . ?
O1 C14 C15 117.8(2) . . ?
C19 C14 C15 118.3(2) . . ?
C12 C13 C8 122.6(2) . . ?
C12 C13 O1 116.6(2) . . ?
C8 C13 O1 120.7(2) . . ?
C10 C9 C8 122.9(2) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 N3 118.3(2) . . ?
C14 C15 N3 119.3(2) . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C27 C26 C31 120.1(3) . . ?
C27 C26 N2 120.1(2) . . ?
C31 C26 N2 119.7(2) . . ?
C13 C8 C9 115.7(2) . . ?
C13 C8 C7 122.2(2) . . ?
C9 C8 C7 122.1(2) . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 N2 119.3(2) . . ?
C10 C11 N2 122.6(2) . . ?
O4 N4 O5 124.1(3) . . ?
O4 N4 C17 118.5(3) . . ?
O5 N4 C17 117.4(3) . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C17 C16 C15 117.2(2) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C21 C20 C25 119.1(3) . . ?
C21 C20 N2 121.6(2) . . ?
C25 C20 N2 119.3(3) . . ?
C16 C17 C18 122.3(2) . . ?
C16 C17 N4 118.6(2) . . ?
C18 C17 N4 119.1(3) . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
N1 C7 C8 124.1(2) . . ?
N1 C7 S1 115.34(18) . . ?
C8 C7 S1 120.58(18) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C6 C1 C2 120.8(2) . . ?
C6 C1 S1 109.71(18) . . ?
C2 C1 S1 129.5(2) . . ?
N1 C6 C1 114.8(2) . . ?
N1 C6 C5 124.9(3) . . ?
C1 C6 C5 120.3(2) . . ?
C26 C31 C30 119.8(3) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C25 C24 119.8(4) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C24 C25 121.1(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?

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
C13 O1 C14 C19 13.4(3) . . . . ?
C13 O1 C14 C15 -165.2(2) . . . . ?
C14 O1 C13 C12 -98.7(2) . . . . ?
C14 O1 C13 C8 83.9(3) . . . . ?
O1 C14 C15 C16 175.1(2) . . . . ?
C19 C14 C15 C16 -3.6(4) . . . . ?
O1 C14 C15 N3 -1.0(3) . . . . ?
C19 C14 C15 N3 -179.7(2) . . . . ?
O2 N3 C15 C16 135.5(3) . . . . ?
O3 N3 C15 C16 -43.1(3) . . . . ?
O2 N3 C15 C14 -48.2(3) . . . . ?
O3 N3 C15 C14 133.1(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
O1 C14 C19 C18 -175.5(2) . . . . ?
C15 C14 C19 C18 3.1(4) . . . . ?
C11 N2 C26 C27 -123.6(3) . . . . ?
C20 N2 C26 C27 53.4(3) . . . . ?
C11 N2 C26 C31 55.0(3) . . . . ?
C20 N2 C26 C31 -127.9(3) . . . . ?
C12 C13 C8 C9 -0.7(3) . . . . ?
O1 C13 C8 C9 176.6(2) . . . . ?
C12 C13 C8 C7 178.8(2) . . . . ?
O1 C13 C8 C7 -4.0(3) . . . . ?
C10 C9 C8 C13 2.5(4) . . . . ?
C10 C9 C8 C7 -176.9(2) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C9 C10 C11 N2 175.9(2) . . . . ?
C20 N2 C11 C12 -151.7(2) . . . . ?
C26 N2 C11 C12 25.2(3) . . . . ?
C20 N2 C11 C10 31.0(4) . . . . ?
C26 N2 C11 C10 -152.1(2) . . . . ?
C8 C13 C12 C11 -2.2(4) . . . . ?
O1 C13 C12 C11 -179.6(2) . . . . ?
C10 C11 C12 C13 3.2(4) . . . . ?
N2 C11 C12 C13 -174.1(2) . . . . ?
C14 C15 C16 C17 2.3(4) . . . . ?
N3 C15 C16 C17 178.5(2) . . . . ?
C11 N2 C20 C21 32.3(4) . . . . ?
C26 N2 C20 C21 -144.6(3) . . . . ?
C11 N2 C20 C25 -149.1(3) . . . . ?
C26 N2 C20 C25 34.0(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C15 C16 C17 N4 179.9(2) . . . . ?
O4 N4 C17 C16 178.4(3) . . . . ?
O5 N4 C17 C16 -3.0(4) . . . . ?
O4 N4 C17 C18 -1.1(4) . . . . ?
O5 N4 C17 C18 177.5(3) . . . . ?
C31 C26 C27 C28 -0.2(4) . . . . ?
N2 C26 C27 C28 178.4(2) . . . . ?
C6 N1 C7 C8 -179.9(2) . . . . ?
C6 N1 C7 S1 0.2(3) . . . . ?
C13 C8 C7 N1 -24.0(4) . . . . ?
C9 C8 C7 N1 155.5(3) . . . . ?
C13 C8 C7 S1 155.9(2) . . . . ?
C9 C8 C7 S1 -24.7(3) . . . . ?
C1 S1 C7 N1 0.4(2) . . . . ?
C1 S1 C7 C8 -179.5(2) . . . . ?
C14 C19 C18 C17 -1.5(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
N4 C17 C18 C19 179.7(2) . . . . ?
C7 S1 C1 C6 -0.8(2) . . . . ?
C7 S1 C1 C2 178.0(3) . . . . ?
C7 N1 C6 C1 -0.9(3) . . . . ?
C7 N1 C6 C5 177.5(3) . . . . ?
C2 C1 C6 N1 -177.8(2) . . . . ?
S1 C1 C6 N1 1.2(3) . . . . ?
C2 C1 C6 C5 3.7(4) . . . . ?
S1 C1 C6 C5 -177.3(2) . . . . ?
C27 C26 C31 C30 1.1(4) . . . . ?
N2 C26 C31 C30 -177.6(2) . . . . ?
C6 C1 C2 C3 -2.6(4) . . . . ?
S1 C1 C2 C3 178.7(2) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C25 C20 C21 C22 1.3(5) . . . . ?
N2 C20 C21 C22 179.9(3) . . . . ?
C21 C20 C25 C24 -0.7(5) . . . . ?
N2 C20 C25 C24 -179.4(3) . . . . ?
C26 C31 C30 C29 -1.2(4) . . . . ?
C31 C30 C29 C28 0.5(4) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
N1 C6 C5 C4 179.3(3) . . . . ?
C1 C6 C5 C4 -2.4(5) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C20 C21 C22 C23 -0.9(6) . . . . ?
C20 C25 C24 C23 -0.2(5) . . . . ?
C25 C24 C23 C22 0.6(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.089

