# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 2413279'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;National Institute of Technology Calicut
India
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 N3 S'
_chemical_formula_weight         511.66

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           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                   9.1139(6)
_cell_length_b                   10.7892(8)
_cell_length_c                   14.2581(10)
_cell_angle_alpha                101.387(4)
_cell_angle_beta                 94.491(4)
_cell_angle_gamma                97.680(4)
_cell_volume                     1354.17(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3190
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      19.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35611
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         25.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4900
_reflns_number_gt                2151
_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, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_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)+(0.0987P)²+0.1533P] 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         4900
_refine_ls_number_parameters     344
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2179
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.030
_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
C1 C 0.9382(5) 0.2915(4) 0.3627(3) 0.0610(12) Uani 1 1 d . . . . .
C2 C 1.0707(5) 0.2547(5) 0.3977(4) 0.0810(15) Uani 1 1 d . . . . .
H2 H 1.127623 0.302633 0.453208 0.097 Uiso 1 1 calc R U . . .
C3 C 1.1131(6) 0.1459(6) 0.3475(4) 0.0918(17) Uani 1 1 d . . . . .
H3 H 1.200426 0.119413 0.368866 0.110 Uiso 1 1 calc R U . . .
C4 C 1.0291(6) 0.0763(6) 0.2667(4) 0.0983(18) Uani 1 1 d . . . . .
H4 H 1.060448 0.002613 0.234160 0.118 Uiso 1 1 calc R U . . .
C5 C 0.9016(6) 0.1100(5) 0.2319(4) 0.0863(16) Uani 1 1 d . . . . .
H5 H 0.846989 0.060516 0.176139 0.104 Uiso 1 1 calc R U . . .
C6 C 0.8531(5) 0.2184(4) 0.2797(3) 0.0618(12) Uani 1 1 d . . . . .
C7 C 0.7026(5) 0.3606(4) 0.3187(3) 0.0551(11) Uani 1 1 d . . . . .
C8 C 0.5701(5) 0.4247(4) 0.3183(3) 0.0543(11) Uani 1 1 d . . . . .
C9 C 0.4489(5) 0.3731(4) 0.2482(3) 0.0682(13) Uani 1 1 d . . . . .
H9 H 0.455181 0.299118 0.203372 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3230(5) 0.4271(4) 0.2432(3) 0.0673(13) Uani 1 1 d . . . . .
H10 H 0.243479 0.390401 0.196768 0.081 Uiso 1 1 calc R U . . .
C11 C 0.3164(4) 0.5381(4) 0.3092(3) 0.0565(11) Uani 1 1 d . . . . .
C12 C 0.4355(4) 0.5934(4) 0.3817(3) 0.0502(10) Uani 1 1 d . . . . .
C13 C 0.5617(4) 0.5341(4) 0.3851(3) 0.0527(11) Uani 1 1 d . . . . .
H13 H 0.640511 0.568358 0.432531 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4560(4) 0.7966(4) 0.5180(3) 0.0527(11) Uani 1 1 d . . . . .
H14 H 0.548369 0.789232 0.547231 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3930(4) 0.7074(4) 0.4361(3) 0.0501(10) Uani 1 1 d . . . . .
C16 C 0.2513(5) 0.7170(4) 0.3930(3) 0.0557(11) Uani 1 1 d . . . . .
C17 C 0.1792(5) 0.8187(5) 0.4297(3) 0.0640(12) Uani 1 1 d . . . . .
H17 H 0.087851 0.827259 0.399709 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2431(5) 0.9056(4) 0.5098(3) 0.0609(12) Uani 1 1 d . . . . .
H18 H 0.193696 0.972848 0.534468 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3838(4) 0.8964(4) 0.5568(3) 0.0547(11) Uani 1 1 d . . . . .
C20 C 0.4484(4) 0.9786(4) 0.6471(3) 0.0572(11) Uani 1 1 d . . . . .
H20 H 0.531273 0.951743 0.674586 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4134(4) 1.0850(4) 0.6990(3) 0.0551(11) Uani 1 1 d . . . . .
C22 C 0.4862(4) 1.1485(5) 0.7969(3) 0.0604(12) Uani 1 1 d . . . . .
C23 C 0.4953(5) 1.2792(5) 0.8303(4) 0.0691(13) Uani 1 1 d . . . . .
H23 H 0.457393 1.328881 0.790644 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5596(6) 1.3356(5) 0.9214(4) 0.0858(16) Uani 1 1 d . . . . .
H24 H 0.565006 1.423449 0.942677 0.103 Uiso 1 1 calc R U . . .
C25 C 0.6160(6) 1.2656(7) 0.9818(4) 0.0969(18) Uani 1 1 d . . . . .
H25 H 0.659452 1.305223 1.043465 0.116 Uiso 1 1 calc R U . . .
C26 C 0.6077(7) 1.1377(7) 0.9504(4) 0.106(2) Uani 1 1 d . . . . .
H26 H 0.646025 1.089327 0.990967 0.127 Uiso 1 1 calc R U . . .
C27 C 0.5426(6) 1.0779(5) 0.8584(4) 0.0870(16) Uani 1 1 d . . . . .
H27 H 0.536847 0.989848 0.838125 0.104 Uiso 1 1 calc R U . . .
C28 C 0.2985(5) 1.1499(4) 0.6648(3) 0.0642(13) Uani 1 1 d . . . . .
C29 C 0.0618(4) 0.5877(4) 0.2603(3) 0.0670(13) Uani 1 1 d D U . . .
H29A H -0.012384 0.617818 0.300790 0.080 Uiso 1 1 calc R U . . .
H29B H 0.034609 0.495840 0.238618 0.080 Uiso 1 1 calc R U . . .
C30 C 0.0572(5) 0.6478(5) 0.1748(3) 0.0779(14) Uani 1 1 d D U . . .
H30A H 0.131412 0.619188 0.133810 0.093 Uiso 1 1 calc R U . . .
H30B H 0.080034 0.740098 0.195512 0.093 Uiso 1 1 calc R U . . .
C31 C -0.0969(6) 0.6111(6) 0.1188(4) 0.1016(18) Uani 1 1 d D U . . .
H31A H -0.118718 0.518464 0.101406 0.122 Uiso 1 1 calc R U . . .
H31B H -0.168903 0.640024 0.161460 0.122 Uiso 1 1 calc R U . . .
C32 C -0.1205(8) 0.6613(7) 0.0298(5) 0.137(2) Uani 1 1 d D U . . .
H32A H -0.046779 0.635496 -0.012552 0.164 Uiso 1 1 calc R U . . .
H32B H -0.217943 0.622773 -0.003201 0.164 Uiso 1 1 calc R U . . .
C33 C -0.1111(10) 0.7963(6) 0.0466(5) 0.160(3) Uani 1 1 d D U . . .
H33A H -0.007076 0.833162 0.063440 0.191 Uiso 1 1 calc R U . . .
H33B H -0.162707 0.823160 0.102337 0.191 Uiso 1 1 calc R U . . .
C34 C -0.1715(8) 0.8533(7) -0.0329(5) 0.145(3) Uani 1 1 d D U . . .
H34A H -0.118959 0.831293 -0.088186 0.218 Uiso 1 1 calc R U . . .
H34B H -0.158705 0.944680 -0.012222 0.218 Uiso 1 1 calc R U . . .
H34C H -0.275472 0.820559 -0.049453 0.218 Uiso 1 1 calc R U . . .
N1 N 0.7183(4) 0.2583(3) 0.2531(2) 0.0620(10) Uani 1 1 d . . . . .
N2 N 0.2103(4) 1.2043(4) 0.6402(3) 0.0898(14) Uani 1 1 d . . . . .
N3 N 0.2064(4) 0.6141(3) 0.3184(2) 0.0599(10) Uani 1 1 d . . . . .
S1 S 0.84806(13) 0.41493(12) 0.41143(9) 0.0695(4) 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
C1 C6 1.396(6) . ?
C1 C2 1.407(6) . ?
C1 S1 1.717(4) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(6) . ?
C5 H5 0.9300 . ?
C6 N1 1.404(5) . ?
C7 N1 1.330(5) . ?
C7 C8 1.470(5) . ?
C7 S1 1.749(4) . ?
C8 C13 1.377(5) . ?
C8 C9 1.404(5) . ?
C9 C10 1.358(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C11 N3 1.376(5) . ?
C11 C12 1.418(5) . ?
C12 C13 1.391(5) . ?
C12 C15 1.436(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.382(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(5) . ?
C16 N3 1.369(5) . ?
C16 C17 1.389(6) . ?
C17 C18 1.360(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.424(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.443(5) . ?
C20 C21 1.328(5) . ?
C20 H20 0.9300 . ?
C21 C28 1.440(6) . ?
C21 C22 1.488(6) . ?
C22 C27 1.383(6) . ?
C22 C23 1.385(6) . ?
C23 C24 1.369(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.354(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N2 1.130(5) . ?
C29 N3 1.462(5) . ?
C29 C30 1.490(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.523(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.487(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.418(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.494(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C6 C1 C2 120.6(4) . . ?
C6 C1 S1 109.5(3) . . ?
C2 C1 S1 129.7(4) . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 N1 124.2(4) . . ?
C1 C6 N1 116.7(4) . . ?
N1 C7 C8 123.7(4) . . ?
N1 C7 S1 116.3(3) . . ?
C8 C7 S1 120.0(3) . . ?
C13 C8 C9 119.1(4) . . ?
C13 C8 C7 121.6(4) . . ?
C9 C8 C7 119.2(4) . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
N3 C11 C10 130.1(4) . . ?
N3 C11 C12 108.4(4) . . ?
C10 C11 C12 121.5(4) . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 C15 134.5(4) . . ?
C11 C12 C15 106.9(3) . . ?
C8 C13 C12 120.1(4) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C19 C14 C15 121.1(4) . . ?
C19 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 C12 134.4(4) . . ?
C16 C15 C12 106.1(4) . . ?
N3 C16 C17 130.5(4) . . ?
N3 C16 C15 109.4(4) . . ?
C17 C16 C15 120.1(4) . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.8(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C18 118.0(4) . . ?
C14 C19 C20 118.3(4) . . ?
C18 C19 C20 123.5(4) . . ?
C21 C20 C19 133.0(4) . . ?
C21 C20 H20 113.5 . . ?
C19 C20 H20 113.5 . . ?
C20 C21 C28 122.4(4) . . ?
C20 C21 C22 124.3(4) . . ?
C28 C21 C22 113.3(4) . . ?
C27 C22 C23 118.0(4) . . ?
C27 C22 C21 120.8(4) . . ?
C23 C22 C21 121.2(4) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 121.5(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 120.4(5) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N2 C28 C21 177.7(5) . . ?
N3 C29 C30 114.4(4) . . ?
N3 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
N3 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 109.7(4) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 116.9(5) . . ?
C32 C31 H31A 108.1 . . ?
C30 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
C30 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 113.9(6) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 117.9(6) . . ?
C32 C33 H33A 107.8 . . ?
C34 C33 H33A 107.8 . . ?
C32 C33 H33B 107.8 . . ?
C34 C33 H33B 107.8 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 N1 C6 107.9(4) . . ?
C16 N3 C11 109.3(3) . . ?
C16 N3 C29 125.0(4) . . ?
C11 N3 C29 125.7(4) . . ?
C1 S1 C7 89.5(2) . . ?

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
C6 C1 C2 C3 0.4(7) . . . . ?
S1 C1 C2 C3 175.5(4) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C4 C5 C6 N1 -176.2(5) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
S1 C1 C6 C5 -176.6(4) . . . . ?
C2 C1 C6 N1 176.5(4) . . . . ?
S1 C1 C6 N1 0.5(5) . . . . ?
N1 C7 C8 C13 -176.8(4) . . . . ?
S1 C7 C8 C13 5.5(6) . . . . ?
N1 C7 C8 C9 3.2(6) . . . . ?
S1 C7 C8 C9 -174.5(3) . . . . ?
C13 C8 C9 C10 0.1(7) . . . . ?
C7 C8 C9 C10 -179.9(4) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C9 C10 C11 N3 177.5(4) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
N3 C11 C12 C13 -178.6(3) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
N3 C11 C12 C15 0.1(4) . . . . ?
C10 C11 C12 C15 179.2(4) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C7 C8 C13 C12 179.0(4) . . . . ?
C11 C12 C13 C8 0.7(6) . . . . ?
C15 C12 C13 C8 -177.5(4) . . . . ?
C19 C14 C15 C16 -1.4(6) . . . . ?
C19 C14 C15 C12 -177.3(4) . . . . ?
C13 C12 C15 C14 -6.4(8) . . . . ?
C11 C12 C15 C14 175.2(4) . . . . ?
C13 C12 C15 C16 177.3(4) . . . . ?
C11 C12 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 N3 -175.3(4) . . . . ?
C12 C15 C16 N3 1.6(4) . . . . ?
C14 C15 C16 C17 3.1(6) . . . . ?
C12 C15 C16 C17 -180.0(4) . . . . ?
N3 C16 C17 C18 175.2(4) . . . . ?
C15 C16 C17 C18 -2.8(6) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C15 C14 C19 C18 -0.5(6) . . . . ?
C15 C14 C19 C20 174.1(4) . . . . ?
C17 C18 C19 C14 0.9(6) . . . . ?
C17 C18 C19 C20 -173.4(4) . . . . ?
C14 C19 C20 C21 174.8(4) . . . . ?
C18 C19 C20 C21 -10.9(7) . . . . ?
C19 C20 C21 C28 -6.5(8) . . . . ?
C19 C20 C21 C22 173.2(4) . . . . ?
C20 C21 C22 C27 -30.3(7) . . . . ?
C28 C21 C22 C27 149.4(4) . . . . ?
C20 C21 C22 C23 151.9(4) . . . . ?
C28 C21 C22 C23 -28.4(6) . . . . ?
C27 C22 C23 C24 0.6(7) . . . . ?
C21 C22 C23 C24 178.4(4) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 C27 -0.2(9) . . . . ?
C23 C22 C27 C26 -0.8(7) . . . . ?
C21 C22 C27 C26 -178.7(5) . . . . ?
C25 C26 C27 C22 0.6(9) . . . . ?
N3 C29 C30 C31 178.6(4) . . . . ?
C29 C30 C31 C32 -179.0(5) . . . . ?
C30 C31 C32 C33 -65.6(8) . . . . ?
C31 C32 C33 C34 -164.3(6) . . . . ?
C8 C7 N1 C6 -176.1(4) . . . . ?
S1 C7 N1 C6 1.7(4) . . . . ?
C5 C6 N1 C7 175.6(4) . . . . ?
C1 C6 N1 C7 -1.4(5) . . . . ?
C17 C16 N3 C11 -179.8(4) . . . . ?
C15 C16 N3 C11 -1.6(5) . . . . ?
C17 C16 N3 C29 -1.9(7) . . . . ?
C15 C16 N3 C29 176.4(4) . . . . ?
C10 C11 N3 C16 -178.1(4) . . . . ?
C12 C11 N3 C16 0.9(5) . . . . ?
C10 C11 N3 C29 4.0(7) . . . . ?
C12 C11 N3 C29 -177.0(4) . . . . ?
C30 C29 N3 C16 88.8(5) . . . . ?
C30 C29 N3 C11 -93.6(5) . . . . ?
C6 C1 S1 C7 0.4(3) . . . . ?
C2 C1 S1 C7 -175.1(4) . . . . ?
N1 C7 S1 C1 -1.2(3) . . . . ?
C8 C7 S1 C1 176.6(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
C17 H17 N2 0.93 2.69 3.574(6) 158.0 2_576 yes

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.049

