# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_IM_131_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2173656'
loop_
_audit_author_name
_audit_author_address
'Dr. Raghavaiah Pallepogu'
;Central University of Karnataka
India
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2026-04-28 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         ?
_chemical_formula_sum            'C30 H24 Cl3 Fe N4 O3 S'
_chemical_formula_weight         682.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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                   8.8086(8)
_cell_length_b                   11.2755(10)
_cell_length_c                   17.0807(15)
_cell_angle_alpha                77.090(3)
_cell_angle_beta                 86.735(3)
_cell_angle_gamma                68.955(3)
_cell_volume                     1542.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.855
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59229
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         25.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5695
_reflns_number_gt                4693
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0621P)²+15.2780P] 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         5695
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2548
_refine_ls_wR_factor_gt          0.2457
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_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
Fe1_1 Fe 0.49949(12) 0.69649(10) 0.67252(6) 0.0305(3) Uani 1 1 d . . . . .
Cl1_1 Cl 0.5161(3) 0.6297(3) 0.80609(13) 0.0703(8) Uani 1 1 d . . . . .
Cl2_1 Cl 0.2789(2) 0.8893(2) 0.67185(14) 0.0481(5) Uani 1 1 d . . . . .
Cl3_1 Cl 0.7214(2) 0.50860(19) 0.65727(14) 0.0479(5) Uani 1 1 d . . . . .
S1_1 S 0.7384(3) 0.7809(3) 0.00659(14) 0.0617(7) Uani 1 1 d . . . . .
O1_1 O 0.5622(8) 0.8411(7) 0.0426(3) 0.0579(17) Uani 1 1 d . . . . .
O2_1 O 0.8500(10) 0.8162(9) 0.0449(5) 0.081(2) Uani 1 1 d . . . . .
O3_1 O 0.7081(10) 0.8257(8) -0.0779(4) 0.080(2) Uani 1 1 d . . . . .
N1_1 N 0.4943(7) 0.7432(6) 0.5455(3) 0.0306(13) Uani 1 1 d . . . . .
N2_1 N 0.6593(7) 0.8050(6) 0.6397(4) 0.0322(13) Uani 1 1 d . . . . .
N3_1 N 0.3279(7) 0.6224(6) 0.6368(4) 0.0343(13) Uani 1 1 d . . . . .
C1_1 C 0.7809(12) 0.6145(11) 0.0338(5) 0.060(3) Uani 1 1 d . . . . .
C2_1 C 0.7000(14) 0.5609(14) -0.0030(7) 0.078(3) Uani 1 1 d . . . . .
H2_1 H 0.621941 0.612666 -0.042888 0.093 Uiso 1 1 calc R U . . .
C3_1 C 0.7345(19) 0.4231(15) 0.0194(9) 0.093(4) Uani 1 1 d . . . . .
H3_1 H 0.681058 0.385145 -0.007049 0.111 Uiso 1 1 calc R U . . .
C4_1 C 0.8460(18) 0.3475(14) 0.0797(9) 0.091(4) Uani 1 1 d . . . . .
C5_1 C 0.9253(17) 0.4059(14) 0.1161(7) 0.088(4) Uani 1 1 d . . . . .
H5_1 H 1.001878 0.354567 0.156703 0.105 Uiso 1 1 calc R U . . .
C6_1 C 0.8971(14) 0.5353(13) 0.0955(6) 0.076(3) Uani 1 1 d . . . . .
H6_1 H 0.953416 0.571611 0.121536 0.091 Uiso 1 1 calc R U . . .
C7_1 C 0.5513(10) 0.8267(9) 0.1271(5) 0.0454(19) Uani 1 1 d . . . . .
C8_1 C 0.5842(12) 0.9135(9) 0.1617(5) 0.053(2) Uani 1 1 d . . . . .
H8_1 H 0.614824 0.979981 0.130926 0.063 Uiso 1 1 calc R U . . .
C9_1 C 0.5701(11) 0.8986(8) 0.2456(5) 0.0450(19) Uani 1 1 d . . . . .
H9_1 H 0.595572 0.954256 0.270984 0.054 Uiso 1 1 calc R U . . .
C10_1 C 0.5187(9) 0.8021(8) 0.2911(4) 0.0374(17) Uani 1 1 d . . . . .
C11_1 C 0.4823(11) 0.7181(9) 0.2528(5) 0.0451(19) Uani 1 1 d . . . . .
H11_1 H 0.446958 0.653508 0.282531 0.054 Uiso 1 1 calc R U . . .
C12_1 C 0.4989(11) 0.7308(10) 0.1701(5) 0.051(2) Uani 1 1 d . . . . .
H12_1 H 0.474784 0.675087 0.144290 0.062 Uiso 1 1 calc R U . . .
C13_1 C 0.873(2) 0.2018(14) 0.1043(10) 0.129(7) Uani 1 1 d . . . . .
H13A_1 H 0.951466 0.161316 0.147904 0.193 Uiso 1 1 calc R U . . .
H13B_1 H 0.912339 0.162073 0.059362 0.193 Uiso 1 1 calc R U . . .
H13C_1 H 0.771993 0.190903 0.120976 0.193 Uiso 1 1 calc R U . . .
C14_1 C 0.5082(9) 0.7841(7) 0.3796(4) 0.0328(15) Uani 1 1 d . . . . .
C15_1 C 0.6008(9) 0.8256(7) 0.4237(4) 0.0356(16) Uani 1 1 d . . . . .
H15_1 H 0.668274 0.868305 0.397429 0.043 Uiso 1 1 calc R U . . .
C16_1 C 0.5920(8) 0.8031(7) 0.5063(4) 0.0292(14) Uani 1 1 d . . . . .
C17_1 C 0.4021(8) 0.7036(7) 0.5058(4) 0.0326(15) Uani 1 1 d . . . . .
C18_1 C 0.4070(9) 0.7221(7) 0.4225(4) 0.0358(16) Uani 1 1 d . . . . .
H18_1 H 0.343118 0.693372 0.395279 0.043 Uiso 1 1 calc R U . . .
C19_1 C 0.6838(9) 0.8409(7) 0.5611(4) 0.0328(15) Uani 1 1 d . . . . .
C20_1 C 0.7907(10) 0.9053(9) 0.5339(5) 0.049(2) Uani 1 1 d . . . . .
H20_1 H 0.806425 0.930129 0.479283 0.058 Uiso 1 1 calc R U . . .
C21_1 C 0.8735(12) 0.9315(10) 0.5908(6) 0.057(2) Uani 1 1 d . . . . .
H21_1 H 0.946947 0.973763 0.574370 0.069 Uiso 1 1 calc R U . . .
C22_1 C 0.8476(11) 0.8958(10) 0.6700(6) 0.055(2) Uani 1 1 d . . . . .
H22_1 H 0.901831 0.914285 0.708163 0.066 Uiso 1 1 calc R U . . .
C23_1 C 0.7404(10) 0.8318(8) 0.6934(5) 0.0452(19) Uani 1 1 d . . . . .
H23_1 H 0.723661 0.806437 0.747849 0.054 Uiso 1 1 calc R U . . .
C24_1 C 0.2346(10) 0.5710(8) 0.6872(5) 0.045(2) Uani 1 1 d . . . . .
H24_1 H 0.251406 0.560956 0.741939 0.054 Uiso 1 1 calc R U . . .
C25_1 C 0.1184(12) 0.5328(10) 0.6651(5) 0.059(3) Uani 1 1 d . . . . .
H25_1 H 0.056947 0.497936 0.702915 0.070 Uiso 1 1 calc R U . . .
C26_1 C 0.0942(13) 0.5476(12) 0.5835(6) 0.068(3) Uani 1 1 d . . . . .
H26_1 H 0.016874 0.520577 0.565575 0.081 Uiso 1 1 calc R U . . .
C27_1 C 0.1850(11) 0.6026(10) 0.5289(5) 0.050(2) Uani 1 1 d . . . . .
H27_1 H 0.168799 0.614317 0.473976 0.060 Uiso 1 1 calc R U . . .
C28_1 C 0.3016(9) 0.6401(8) 0.5579(4) 0.0352(16) Uani 1 1 d . . . . .
N1_2 N 1.0024(17) 0.8082(13) 0.3535(9) 0.124(5) Uani 1 1 d . . . . .
C1_2 C 1.044(2) 0.814(2) 0.2063(10) 0.149(8) Uani 1 1 d . . . . .
H1A_2 H 0.947541 0.871454 0.175615 0.224 Uiso 1 1 calc R U . . .
H1B_2 H 1.070039 0.727406 0.197316 0.224 Uiso 1 1 calc R U . . .
H1C_2 H 1.132663 0.843098 0.189984 0.224 Uiso 1 1 calc R U . . .
C2_2 C 1.0167(17) 0.8115(13) 0.2885(11) 0.092(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
Fe1_1 N1_1 2.115(6) . ?
Fe1_1 N3_1 2.143(6) . ?
Fe1_1 N2_1 2.153(6) . ?
Fe1_1 Cl1_1 2.233(2) . ?
Fe1_1 Cl2_1 2.336(2) . ?
Fe1_1 Cl3_1 2.365(2) . ?
S1_1 O2_1 1.422(8) . ?
S1_1 O3_1 1.424(7) . ?
S1_1 O1_1 1.603(7) . ?
S1_1 C1_1 1.733(12) . ?
O1_1 C7_1 1.417(9) . ?
N1_1 C17_1 1.333(9) . ?
N1_1 C16_1 1.340(9) . ?
N2_1 C23_1 1.340(9) . ?
N2_1 C19_1 1.342(9) . ?
N3_1 C24_1 1.338(9) . ?
N3_1 C28_1 1.338(9) . ?
C1_1 C2_1 1.341(15) . ?
C1_1 C6_1 1.415(14) . ?
C2_1 C3_1 1.435(18) . ?
C3_1 C4_1 1.37(2) . ?
C4_1 C5_1 1.37(2) . ?
C4_1 C13_1 1.534(19) . ?
C5_1 C6_1 1.354(18) . ?
C7_1 C8_1 1.369(13) . ?
C7_1 C12_1 1.373(12) . ?
C8_1 C9_1 1.409(12) . ?
C9_1 C10_1 1.389(11) . ?
C10_1 C11_1 1.395(11) . ?
C10_1 C14_1 1.481(10) . ?
C11_1 C12_1 1.392(11) . ?
C14_1 C15_1 1.398(10) . ?
C14_1 C18_1 1.402(10) . ?
C15_1 C16_1 1.380(10) . ?
C16_1 C19_1 1.491(9) . ?
C17_1 C18_1 1.392(10) . ?
C17_1 C28_1 1.474(10) . ?
C19_1 C20_1 1.385(10) . ?
C20_1 C21_1 1.388(12) . ?
C21_1 C22_1 1.354(13) . ?
C22_1 C23_1 1.375(12) . ?
C24_1 C25_1 1.346(12) . ?
C25_1 C26_1 1.385(13) . ?
C26_1 C27_1 1.381(12) . ?
C27_1 C28_1 1.393(10) . ?
N1_2 C2_2 1.105(19) . ?
C1_2 C2_2 1.41(2) . ?

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
N1_1 Fe1_1 N3_1 74.6(2) . . ?
N1_1 Fe1_1 N2_1 74.6(2) . . ?
N3_1 Fe1_1 N2_1 149.1(2) . . ?
N1_1 Fe1_1 Cl1_1 175.17(19) . . ?
N3_1 Fe1_1 Cl1_1 103.82(18) . . ?
N2_1 Fe1_1 Cl1_1 107.12(18) . . ?
N1_1 Fe1_1 Cl2_1 89.53(18) . . ?
N3_1 Fe1_1 Cl2_1 86.52(18) . . ?
N2_1 Fe1_1 Cl2_1 90.45(17) . . ?
Cl1_1 Fe1_1 Cl2_1 94.95(10) . . ?
N1_1 Fe1_1 Cl3_1 84.03(18) . . ?
N3_1 Fe1_1 Cl3_1 91.93(18) . . ?
N2_1 Fe1_1 Cl3_1 87.68(17) . . ?
Cl1_1 Fe1_1 Cl3_1 91.49(10) . . ?
Cl2_1 Fe1_1 Cl3_1 173.56(9) . . ?
O2_1 S1_1 O3_1 119.9(5) . . ?
O2_1 S1_1 O1_1 108.0(4) . . ?
O3_1 S1_1 O1_1 102.9(4) . . ?
O2_1 S1_1 C1_1 110.8(5) . . ?
O3_1 S1_1 C1_1 110.1(5) . . ?
O1_1 S1_1 C1_1 103.5(4) . . ?
C7_1 O1_1 S1_1 117.8(5) . . ?
C17_1 N1_1 C16_1 121.0(6) . . ?
C17_1 N1_1 Fe1_1 119.0(5) . . ?
C16_1 N1_1 Fe1_1 119.8(4) . . ?
C23_1 N2_1 C19_1 119.3(6) . . ?
C23_1 N2_1 Fe1_1 123.5(5) . . ?
C19_1 N2_1 Fe1_1 117.2(4) . . ?
C24_1 N3_1 C28_1 117.6(7) . . ?
C24_1 N3_1 Fe1_1 124.7(5) . . ?
C28_1 N3_1 Fe1_1 117.3(5) . . ?
C2_1 C1_1 C6_1 119.7(12) . . ?
C2_1 C1_1 S1_1 119.5(9) . . ?
C6_1 C1_1 S1_1 120.8(9) . . ?
C1_1 C2_1 C3_1 119.7(12) . . ?
C4_1 C3_1 C2_1 120.1(14) . . ?
C5_1 C4_1 C3_1 118.4(13) . . ?
C5_1 C4_1 C13_1 123.3(16) . . ?
C3_1 C4_1 C13_1 118.3(17) . . ?
C6_1 C5_1 C4_1 122.8(13) . . ?
C5_1 C6_1 C1_1 119.2(13) . . ?
C8_1 C7_1 C12_1 122.8(8) . . ?
C8_1 C7_1 O1_1 118.6(8) . . ?
C12_1 C7_1 O1_1 118.5(8) . . ?
C7_1 C8_1 C9_1 117.7(8) . . ?
C10_1 C9_1 C8_1 121.0(8) . . ?
C9_1 C10_1 C11_1 119.2(7) . . ?
C9_1 C10_1 C14_1 121.0(7) . . ?
C11_1 C10_1 C14_1 119.8(7) . . ?
C12_1 C11_1 C10_1 120.1(8) . . ?
C7_1 C12_1 C11_1 119.2(8) . . ?
C15_1 C14_1 C18_1 117.4(6) . . ?
C15_1 C14_1 C10_1 121.6(6) . . ?
C18_1 C14_1 C10_1 121.0(6) . . ?
C16_1 C15_1 C14_1 119.9(6) . . ?
N1_1 C16_1 C15_1 121.1(6) . . ?
N1_1 C16_1 C19_1 113.0(6) . . ?
C15_1 C16_1 C19_1 125.9(6) . . ?
N1_1 C17_1 C18_1 120.6(6) . . ?
N1_1 C17_1 C28_1 114.0(6) . . ?
C18_1 C17_1 C28_1 125.5(6) . . ?
C17_1 C18_1 C14_1 120.0(6) . . ?
N2_1 C19_1 C20_1 121.7(7) . . ?
N2_1 C19_1 C16_1 115.2(6) . . ?
C20_1 C19_1 C16_1 123.1(7) . . ?
C19_1 C20_1 C21_1 117.9(8) . . ?
C22_1 C21_1 C20_1 120.2(8) . . ?
C21_1 C22_1 C23_1 119.3(8) . . ?
N2_1 C23_1 C22_1 121.7(8) . . ?
N3_1 C24_1 C25_1 125.2(8) . . ?
C24_1 C25_1 C26_1 117.2(8) . . ?
C27_1 C26_1 C25_1 119.9(8) . . ?
C26_1 C27_1 C28_1 118.6(8) . . ?
N3_1 C28_1 C27_1 121.5(7) . . ?
N3_1 C28_1 C17_1 114.9(6) . . ?
C27_1 C28_1 C17_1 123.6(7) . . ?
N1_2 C2_2 C1_2 176.9(18) . . ?

_refine_diff_density_max         2.088
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_im_135_210622_0m
_database_code_depnum_ccdc_archive 'CCDC 2268415'
loop_
_audit_author_name
_audit_author_address
'Rama Krishna Rao Gamidi'
;NCL PUNE
India
;
_audit_update_record             
;
2023-06-08 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 Cl N3 O3 Pd S, Cl, 3[H2O]'
_chemical_formula_sum            'C28 H21 Cl2 N3 O3 Pd S'
_chemical_formula_weight         656.84
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6486(10)
_cell_length_b                   12.5862(17)
_cell_length_c                   15.949(2)
_cell_angle_alpha                81.458(5)
_cell_angle_beta                 78.374(4)
_cell_angle_gamma                86.788(4)
_cell_volume                     1486.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4656
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1504 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.6244.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39764
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5922
_reflns_number_total             7238
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.126(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1196P)²+1.7553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C14(H14), C13(H13), C9(H9), C7(H7), C1(H1), C2(H2),
 C4(H4), C3(H3), C21(H21), C20(H20), C18(H18), C17(H17), C23(H23), C27(H27),
 C24(H24), C26(H26)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Pd Pd 0.57607(4) 0.62496(2) 0.45351(2) 0.03681(19) Uani 1 1 d . . . . .
S1 S -0.7223(3) 1.0549(2) 0.70569(16) 0.0917(6) Uani 1 1 d . . . . .
Cl1 Cl 0.8479(3) 0.5505(2) 0.39893(19) 0.1010(7) Uani 1 1 d . . . . .
N2 N 0.3424(8) 0.6910(5) 0.4997(4) 0.0713(14) Uani 1 1 d . . . . .
N3 N 0.4734(10) 0.6475(5) 0.3427(5) 0.0853(18) Uani 1 1 d . . . . .
N1 N 0.6084(9) 0.6243(6) 0.5771(5) 0.0827(17) Uani 1 1 d . . . . .
C11 C 0.3061(11) 0.6918(7) 0.3558(6) 0.0818(19) Uani 1 1 d . . . . .
C15 C 0.5516(14) 0.6291(8) 0.2673(6) 0.091(2) Uani 1 1 d . . . . .
H15 H 0.669234 0.603307 0.259115 0.109 Uiso 1 1 calc R U . . .
C12 C 0.2131(12) 0.7143(7) 0.2898(6) 0.087(2) Uani 1 1 d . . . . .
H12 H 0.098836 0.745316 0.298822 0.105 Uiso 1 1 calc R U . . .
C14 C 0.4666(18) 0.6464(10) 0.1973(7) 0.108(3) Uani 1 1 d . . . . .
H14 H 0.524450 0.629236 0.143678 0.130 Uiso 1 1 calc R U . . .
C13 C 0.2971(15) 0.6888(10) 0.2081(6) 0.107(3) Uani 1 1 d . . . . .
H13 H 0.237552 0.700793 0.161981 0.128 Uiso 1 1 calc R U . . .
C10 C 0.2369(11) 0.7192(6) 0.4453(5) 0.0755(18) Uani 1 1 d . . . . .
C8 C 0.0374(12) 0.7960(7) 0.5597(6) 0.0791(19) Uani 1 1 d . . . . .
C9 C 0.0759(10) 0.7689(7) 0.4750(5) 0.0794(18) Uani 1 1 d . . . . .
H9 H -0.007247 0.784461 0.439372 0.095 Uiso 1 1 calc R U . . .
C6 C 0.3148(11) 0.7060(6) 0.5812(6) 0.0796(19) Uani 1 1 d . . . . .
C7 C 0.1580(11) 0.7589(7) 0.6140(6) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.132634 0.769828 0.671666 0.103 Uiso 1 1 calc R U . . .
C5 C 0.4569(11) 0.6665(6) 0.6267(6) 0.082(2) Uani 1 1 d . . . . .
C1 C 0.7429(13) 0.5879(7) 0.6108(7) 0.094(2) Uani 1 1 d . . . . .
H1 H 0.841342 0.558480 0.576534 0.112 Uiso 1 1 calc R U . . .
C2 C 0.7440(16) 0.5915(9) 0.6966(8) 0.102(3) Uani 1 1 d . . . . .
H2 H 0.844055 0.565491 0.718775 0.122 Uiso 1 1 calc R U . . .
C4 C 0.4522(14) 0.6681(9) 0.7138(6) 0.101(3) Uani 1 1 d . . . . .
H4 H 0.350707 0.692902 0.749068 0.121 Uiso 1 1 calc R U . . .
C3 C 0.6060(16) 0.6311(10) 0.7482(8) 0.108(3) Uani 1 1 d . . . . .
H3 H 0.609551 0.634618 0.805671 0.129 Uiso 1 1 calc R U . . .
C16 C -0.1178(11) 0.8647(7) 0.5909(5) 0.0778(19) Uani 1 1 d . . . . .
C19 C -0.3895(12) 1.0096(7) 0.6455(6) 0.082(2) Uani 1 1 d . . . . .
C21 C -0.1958(12) 0.9373(8) 0.5321(6) 0.086(2) Uani 1 1 d . . . . .
H21 H -0.151801 0.937289 0.473312 0.104 Uiso 1 1 calc R U . . .
C20 C -0.3253(12) 1.0043(7) 0.5551(6) 0.091(2) Uani 1 1 d . . . . .
H20 H -0.376082 1.048365 0.513716 0.110 Uiso 1 1 calc R U . . .
C18 C -0.3160(13) 0.9438(9) 0.7040(6) 0.103(3) Uani 1 1 d . . . . .
H18 H -0.353992 0.947361 0.762756 0.124 Uiso 1 1 calc R U . . .
C17 C -0.1811(14) 0.8696(8) 0.6755(7) 0.098(3) Uani 1 1 d . . . . .
H17 H -0.133792 0.822313 0.716335 0.117 Uiso 1 1 calc R U . . .
C22 C -0.7349(13) 1.0374(9) 0.8188(7) 0.101(3) Uani 1 1 d . . . . .
C23 C -0.764(2) 1.1267(11) 0.8586(8) 0.125(4) Uani 1 1 d . . . . .
H23 H -0.780478 1.194634 0.828834 0.150 Uiso 1 1 calc R U . . .
C27 C -0.7249(19) 0.9389(10) 0.8664(9) 0.125(4) Uani 1 1 d . . . . .
H27 H -0.705882 0.879674 0.836758 0.150 Uiso 1 1 calc R U . . .
C25 C -0.7525(19) 1.005(2) 0.9908(10) 0.156(6) Uani 1 1 d . . . . .
C24 C -0.766(2) 1.1089(15) 0.9495(10) 0.157(6) Uani 1 1 d . . . . .
H24 H -0.776915 1.166731 0.980579 0.188 Uiso 1 1 calc R U . . .
O2 O -0.8212(9) 1.1402(8) 0.6837(5) 0.129(3) Uani 1 1 d . . . . .
O3 O -0.7493(10) 0.9574(8) 0.6787(6) 0.132(3) Uani 1 1 d . . . . .
O1 O -0.5226(10) 1.0868(5) 0.6697(5) 0.1036(18) Uani 1 1 d . . . . .
Cl2 Cl -0.9956(9) 0.6958(6) 0.8496(4) 0.214(2) Uani 1 1 d . . . . .
C26 C -0.739(2) 0.9215(14) 0.9463(10) 0.133(4) Uani 1 1 d . . . . .
H26 H -0.740319 0.851466 0.974772 0.160 Uiso 1 1 calc R U . . .
C28 C -0.767(2) 1.002(2) 1.0922(9) 0.198(8) Uani 1 1 d . . . . .
H28A H -0.663717 0.964739 1.109247 0.296 Uiso 1 1 calc R U . . .
H28B H -0.872456 0.964426 1.122660 0.296 Uiso 1 1 calc R U . . .
H28C H -0.773745 1.073662 1.105918 0.296 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
Pd Cl1 2.292(2) . ?
Pd N2 1.978(6) . ?
Pd N3 2.051(8) . ?
Pd N1 2.035(8) . ?
S1 C22 1.768(11) . ?
S1 O2 1.323(8) . ?
S1 O3 1.398(8) . ?
S1 O1 1.572(8) . ?
N2 C10 1.299(11) . ?
N2 C6 1.315(11) . ?
N3 C11 1.356(11) . ?
N3 C15 1.279(12) . ?
N1 C5 1.391(11) . ?
N1 C1 1.286(11) . ?
C11 C12 1.372(12) . ?
C11 C10 1.504(12) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.407(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.362(16) . ?
C13 H13 0.9300 . ?
C10 C9 1.377(11) . ?
C8 C9 1.412(12) . ?
C8 C7 1.404(12) . ?
C8 C16 1.476(13) . ?
C9 H9 0.9300 . ?
C6 C7 1.384(12) . ?
C6 C5 1.451(12) . ?
C7 H7 0.9300 . ?
C5 C4 1.386(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.324(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.423(14) . ?
C3 H3 0.9300 . ?
C16 C21 1.408(12) . ?
C16 C17 1.348(13) . ?
C19 C20 1.436(13) . ?
C19 C18 1.343(13) . ?
C19 O1 1.404(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.296(13) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.405(13) . ?
C17 H17 0.9300 . ?
C22 C23 1.357(16) . ?
C22 C27 1.362(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.43(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.243(18) . ?
C25 C24 1.38(2) . ?
C25 C26 1.34(2) . ?
C25 C28 1.59(2) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
N2 Pd Cl1 179.25(18) . . ?
N2 Pd N3 81.4(3) . . ?
N2 Pd N1 81.6(3) . . ?
N3 Pd Cl1 98.3(2) . . ?
N1 Pd Cl1 98.6(2) . . ?
N1 Pd N3 163.0(3) . . ?
O2 S1 C22 109.0(5) . . ?
O2 S1 O3 118.9(6) . . ?
O2 S1 O1 106.2(5) . . ?
O3 S1 C22 110.3(6) . . ?
O3 S1 O1 108.5(4) . . ?
O1 S1 C22 102.5(4) . . ?
C10 N2 Pd 116.6(6) . . ?
C10 N2 C6 127.2(7) . . ?
C6 N2 Pd 116.1(5) . . ?
C11 N3 Pd 111.8(6) . . ?
C15 N3 Pd 127.5(7) . . ?
C15 N3 C11 120.5(9) . . ?
C5 N1 Pd 110.9(5) . . ?
C1 N1 Pd 128.0(7) . . ?
C1 N1 C5 121.1(9) . . ?
N3 C11 C12 121.4(8) . . ?
N3 C11 C10 115.1(8) . . ?
C12 C11 C10 123.4(7) . . ?
N3 C15 H15 118.9 . . ?
N3 C15 C14 122.1(10) . . ?
C14 C15 H15 118.9 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.6(8) . . ?
C13 C12 H12 121.2 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 119.1(10) . . ?
C13 C14 H14 120.5 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(9) . . ?
C14 C13 H13 120.4 . . ?
N2 C10 C11 114.9(7) . . ?
N2 C10 C9 117.8(7) . . ?
C9 C10 C11 127.2(8) . . ?
C9 C8 C16 122.7(7) . . ?
C7 C8 C9 117.5(8) . . ?
C7 C8 C16 119.8(8) . . ?
C10 C9 C8 119.8(8) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C6 C7 117.7(8) . . ?
N2 C6 C5 115.3(7) . . ?
C7 C6 C5 127.0(8) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(8) . . ?
C6 C7 H7 120.2 . . ?
N1 C5 C6 115.9(8) . . ?
C4 C5 N1 118.9(8) . . ?
C4 C5 C6 125.2(8) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.3(10) . . ?
C2 C1 H1 119.4 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(10) . . ?
C3 C2 H2 119.2 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(10) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 C4 118.5(11) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C21 C16 C8 120.5(7) . . ?
C17 C16 C8 122.8(8) . . ?
C17 C16 C21 116.4(8) . . ?
C18 C19 C20 119.3(8) . . ?
C18 C19 O1 122.0(8) . . ?
O1 C19 C20 118.7(8) . . ?
C16 C21 H21 118.1 . . ?
C20 C21 C16 123.8(9) . . ?
C20 C21 H21 118.1 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(8) . . ?
C21 C20 H20 120.4 . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.2(9) . . ?
C17 C18 H18 120.4 . . ?
C16 C17 C18 122.2(9) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C23 C22 S1 117.4(10) . . ?
C23 C22 C27 119.9(12) . . ?
C27 C22 S1 122.6(9) . . ?
C22 C23 H23 122.3 . . ?
C22 C23 C24 115.3(14) . . ?
C24 C23 H23 122.3 . . ?
C22 C27 H27 117.3 . . ?
C26 C27 C22 125.4(14) . . ?
C26 C27 H27 117.3 . . ?
C24 C25 C28 112(2) . . ?
C26 C25 C24 120.3(14) . . ?
C26 C25 C28 127.8(18) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(14) . . ?
C25 C24 H24 120.3 . . ?
C19 O1 S1 121.4(6) . . ?
C27 C26 C25 119.3(14) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
Pd N2 C10 C11 3.0(9) . . . . ?
Pd N2 C10 C9 -177.8(6) . . . . ?
Pd N2 C6 C7 175.6(6) . . . . ?
Pd N2 C6 C5 -3.2(8) . . . . ?
Pd N3 C11 C12 179.6(7) . . . . ?
Pd N3 C11 C10 2.8(9) . . . . ?
Pd N3 C15 C14 179.1(8) . . . . ?
Pd N1 C5 C6 -2.8(8) . . . . ?
Pd N1 C5 C4 177.3(7) . . . . ?
Pd N1 C1 C2 -178.9(7) . . . . ?
S1 C22 C23 C24 -177.8(11) . . . . ?
S1 C22 C27 C26 -177.4(13) . . . . ?
N2 C10 C9 C8 5.6(12) . . . . ?
N2 C6 C7 C8 -1.3(12) . . . . ?
N2 C6 C5 N1 4.0(10) . . . . ?
N2 C6 C5 C4 -176.1(8) . . . . ?
N3 C11 C12 C13 0.6(13) . . . . ?
N3 C11 C10 N2 -3.9(10) . . . . ?
N3 C11 C10 C9 176.9(8) . . . . ?
N3 C15 C14 C13 3.0(17) . . . . ?
N1 C5 C4 C3 2.9(14) . . . . ?
N1 C1 C2 C3 1.0(16) . . . . ?
C11 N3 C15 C14 -4.3(14) . . . . ?
C11 C12 C13 C14 -1.9(16) . . . . ?
C11 C10 C9 C8 -175.2(8) . . . . ?
C15 N3 C11 C12 2.5(13) . . . . ?
C15 N3 C11 C10 -174.2(8) . . . . ?
C15 C14 C13 C12 0.2(17) . . . . ?
C12 C11 C10 N2 179.4(8) . . . . ?
C12 C11 C10 C9 0.3(13) . . . . ?
C10 N2 C6 C7 -0.9(12) . . . . ?
C10 N2 C6 C5 -179.7(7) . . . . ?
C10 C11 C12 C13 177.1(9) . . . . ?
C8 C16 C21 C20 -175.9(10) . . . . ?
C8 C16 C17 C18 172.8(10) . . . . ?
C9 C8 C7 C6 5.4(12) . . . . ?
C9 C8 C16 C21 -23.6(12) . . . . ?
C9 C8 C16 C17 163.1(9) . . . . ?
C6 N2 C10 C11 179.5(7) . . . . ?
C6 N2 C10 C9 -1.3(12) . . . . ?
C6 C5 C4 C3 -177.0(9) . . . . ?
C7 C8 C9 C10 -7.6(12) . . . . ?
C7 C8 C16 C21 153.6(9) . . . . ?
C7 C8 C16 C17 -19.7(13) . . . . ?
C7 C6 C5 N1 -174.6(8) . . . . ?
C7 C6 C5 C4 5.3(14) . . . . ?
C5 N1 C1 C2 -1.6(13) . . . . ?
C5 C6 C7 C8 177.3(8) . . . . ?
C5 C4 C3 C2 -3.4(17) . . . . ?
C1 N1 C5 C6 179.4(7) . . . . ?
C1 N1 C5 C4 -0.4(12) . . . . ?
C1 C2 C3 C4 1.5(17) . . . . ?
C16 C8 C9 C10 169.6(8) . . . . ?
C16 C8 C7 C6 -171.9(8) . . . . ?
C16 C21 C20 C19 3.1(15) . . . . ?
C19 C18 C17 C16 2.5(17) . . . . ?
C21 C16 C17 C18 -0.7(15) . . . . ?
C20 C19 C18 C17 -1.5(16) . . . . ?
C20 C19 O1 S1 104.1(9) . . . . ?
C18 C19 C20 C21 -1.1(15) . . . . ?
C18 C19 O1 S1 -78.6(11) . . . . ?
C17 C16 C21 C20 -2.1(15) . . . . ?
C22 S1 O1 C19 94.9(8) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C22 C27 C26 C25 -5(3) . . . . ?
C23 C22 C27 C26 0(2) . . . . ?
C27 C22 C23 C24 5.1(19) . . . . ?
C24 C25 C26 C27 6(3) . . . . ?
O2 S1 C22 C23 -29.0(11) . . . . ?
O2 S1 C22 C27 148.1(10) . . . . ?
O2 S1 O1 C19 -150.7(7) . . . . ?
O3 S1 C22 C23 -161.3(9) . . . . ?
O3 S1 C22 C27 15.7(12) . . . . ?
O3 S1 O1 C19 -21.8(9) . . . . ?
O1 S1 C22 C23 83.3(9) . . . . ?
O1 S1 C22 C27 -99.7(10) . . . . ?
O1 C19 C20 C21 176.2(9) . . . . ?
O1 C19 C18 C17 -178.8(9) . . . . ?
C26 C25 C24 C23 -1(3) . . . . ?
C28 C25 C24 C23 -177.3(14) . . . . ?
C28 C25 C26 C27 -178.4(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 69 electrons were 
found in a volume of 258Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[H2O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.717 0.500 0.000 257.7 69.2 '6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tostpy
_database_code_depnum_ccdc_archive 'CCDC 2272029'
loop_
_audit_author_name
_audit_author_address
'Rama Krishna Rao Gamidi'
;NCL PUNE
India
;
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 N3 O3 S'
_chemical_formula_sum            'C28 H21 N3 O3 S'
_chemical_formula_weight         479.54
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.656(7)
_cell_length_b                   16.141(12)
_cell_length_c                   30.678(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4781(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7366
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0780 after correction.
The Ratio of minimum to maximum transmission is 0.9657.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            214912
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.700
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3537
_reflns_number_total             5054
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+2.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1349
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4062(3) 0.35696(16) 0.70317(10) 0.0679(7) Uani 1 1 d . . . . .
H1 H 0.372360 0.341276 0.676016 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3519(3) 0.31918(15) 0.73901(10) 0.0663(7) Uani 1 1 d . . . . .
H2 H 0.283065 0.279213 0.736315 0.080 Uiso 1 1 calc R U . . .
C3 C 0.4014(3) 0.34162(16) 0.77906(10) 0.0674(7) Uani 1 1 d . . . . .
H3 H 0.367904 0.316409 0.804192 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5025(3) 0.40253(16) 0.78166(8) 0.0596(6) Uani 1 1 d . . . . .
H4 H 0.536517 0.419530 0.808566 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5514(2) 0.43738(13) 0.74371(7) 0.0460(5) Uani 1 1 d . . . . .
C6 C 0.6575(2) 0.50430(13) 0.74411(7) 0.0435(5) Uani 1 1 d . . . . .
C7 C 0.7001(2) 0.54005(13) 0.70545(7) 0.0459(5) Uani 1 1 d . . . . .
H7 H 0.661435 0.522831 0.679193 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8004(2) 0.60165(13) 0.70574(7) 0.0431(5) Uani 1 1 d . . . . .
C9 C 0.8512(2) 0.62656(13) 0.74600(7) 0.0439(5) Uani 1 1 d . . . . .
H9 H 0.918148 0.667824 0.747797 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8008(2) 0.58923(13) 0.78355(7) 0.0433(5) Uani 1 1 d . . . . .
C11 C 0.8470(2) 0.61817(14) 0.82719(7) 0.0457(5) Uani 1 1 d . . . . .
C12 C 0.8525(2) 0.56584(16) 0.86290(7) 0.0555(6) Uani 1 1 d . . . . .
H12 H 0.830198 0.510053 0.860042 0.067 Uiso 1 1 calc R U . . .
C13 C 0.8917(3) 0.59765(19) 0.90281(8) 0.0639(7) Uani 1 1 d . . . . .
H13 H 0.897081 0.563504 0.927163 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9226(3) 0.68046(19) 0.90601(8) 0.0643(7) Uani 1 1 d . . . . .
H14 H 0.946886 0.703889 0.932621 0.077 Uiso 1 1 calc R U . . .
C15 C 0.9166(3) 0.72754(17) 0.86900(8) 0.0634(7) Uani 1 1 d . . . . .
H15 H 0.939123 0.783406 0.871222 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8514(2) 0.63837(13) 0.66438(7) 0.0448(5) Uani 1 1 d . . . . .
C17 C 0.9878(2) 0.66418(15) 0.66017(8) 0.0537(6) Uani 1 1 d . . . . .
H17 H 1.047908 0.658493 0.683672 0.064 Uiso 1 1 calc R U . . .
C18 C 1.0359(2) 0.69815(16) 0.62174(8) 0.0571(6) Uani 1 1 d . . . . .
H18 H 1.128005 0.714290 0.619041 0.069 Uiso 1 1 calc R U . . .
C19 C 0.9458(2) 0.70763(15) 0.58770(7) 0.0509(5) Uani 1 1 d . . . . .
C20 C 0.8105(3) 0.68114(16) 0.59018(8) 0.0606(6) Uani 1 1 d . . . . .
H20 H 0.751476 0.686333 0.566394 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7647(2) 0.64692(16) 0.62848(7) 0.0573(6) Uani 1 1 d . . . . .
H21 H 0.673387 0.628996 0.630481 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8442(3) 0.87702(15) 0.55535(7) 0.0556(6) Uani 1 1 d . . . . .
C23 C 0.8090(3) 0.90822(17) 0.59561(8) 0.0663(7) Uani 1 1 d . . . . .
H23 H 0.874375 0.911614 0.617806 0.080 Uiso 1 1 calc R U . . .
C24 C 0.6743(3) 0.93443(18) 0.60233(9) 0.0723(8) Uani 1 1 d . . . . .
H24 H 0.650076 0.955630 0.629474 0.087 Uiso 1 1 calc R U . . .
C25 C 0.5750(3) 0.93025(17) 0.57039(9) 0.0670(7) Uani 1 1 d . . . . .
C26 C 0.6124(3) 0.8966(2) 0.53057(10) 0.0798(8) Uani 1 1 d . . . . .
H26 H 0.546266 0.892076 0.508671 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7454(3) 0.8697(2) 0.52270(8) 0.0758(8) Uani 1 1 d . . . . .
H27 H 0.768773 0.846943 0.495841 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4294(3) 0.9605(2) 0.57833(12) 0.0958(10) Uani 1 1 d . . . . .
H28A H 0.409881 0.959059 0.609006 0.144 Uiso 1 1 calc R U . . .
H28B H 0.365131 0.925489 0.563170 0.144 Uiso 1 1 calc R U . . .
H28C H 0.420526 1.016348 0.567877 0.144 Uiso 1 1 calc R U . . .
N1 N 0.70691(17) 0.52791(11) 0.78316(6) 0.0459(4) Uani 1 1 d . . . . .
N2 N 0.8804(2) 0.69831(12) 0.82975(6) 0.0551(5) Uani 1 1 d . . . . .
N3 N 0.5045(2) 0.41488(12) 0.70438(7) 0.0586(5) Uani 1 1 d . . . . .
O1 O 0.99353(17) 0.74259(11) 0.54789(5) 0.0595(4) Uani 1 1 d . . . . .
O2 O 1.09869(19) 0.86638(13) 0.58092(6) 0.0729(5) Uani 1 1 d . . . . .
O3 O 1.0521(2) 0.85501(14) 0.50232(6) 0.0809(6) Uani 1 1 d . . . . .
S1 S 1.01166(6) 0.84094(4) 0.54614(2) 0.0596(2) 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 H1 0.9300 . ?
C1 C2 1.362(4) . ?
C1 N3 1.333(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 C6 1.489(3) . ?
C5 N3 1.339(3) . ?
C6 C7 1.382(3) . ?
C6 N1 1.345(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(3) . ?
C8 C9 1.388(3) . ?
C8 C16 1.484(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C10 C11 1.487(3) . ?
C10 N1 1.342(3) . ?
C11 C12 1.384(3) . ?
C11 N2 1.335(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(4) . ?
C15 H15 0.9300 . ?
C15 N2 1.340(3) . ?
C16 C17 1.387(3) . ?
C16 C21 1.390(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(3) . ?
C19 C20 1.376(3) . ?
C19 O1 1.422(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(3) . ?
C22 C27 1.388(4) . ?
C22 S1 1.742(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(4) . ?
C25 C26 1.385(4) . ?
C25 C28 1.509(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O1 S1 1.598(2) . ?
O2 S1 1.4191(19) . ?
O3 S1 1.4182(19) . ?

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
C2 C1 H1 117.8 . . ?
N3 C1 H1 117.8 . . ?
N3 C1 C2 124.4(3) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(2) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.7(2) . . ?
N3 C5 C4 122.3(2) . . ?
N3 C5 C6 115.93(19) . . ?
C7 C6 C5 120.04(19) . . ?
N1 C6 C5 117.22(19) . . ?
N1 C6 C7 122.7(2) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C16 120.78(19) . . ?
C9 C8 C7 117.3(2) . . ?
C9 C8 C16 121.87(19) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 120.39(19) . . ?
N1 C10 C9 123.33(19) . . ?
N1 C10 C11 116.25(18) . . ?
C12 C11 C10 122.2(2) . . ?
N2 C11 C10 115.45(19) . . ?
N2 C11 C12 122.4(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(2) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 117.9 . . ?
N2 C15 C14 124.2(3) . . ?
N2 C15 H15 117.9 . . ?
C17 C16 C8 120.93(19) . . ?
C17 C16 C21 117.9(2) . . ?
C21 C16 C8 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C20 121.8(2) . . ?
C18 C19 O1 119.6(2) . . ?
C20 C19 O1 118.6(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(2) . . ?
C21 C20 H20 120.7 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C27 120.6(3) . . ?
C23 C22 S1 119.8(2) . . ?
C27 C22 S1 119.5(2) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.5(3) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 117.9(3) . . ?
C24 C25 C28 121.3(3) . . ?
C26 C25 C28 120.8(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 120.4 . . ?
C26 C27 C22 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 N1 C6 117.17(18) . . ?
C11 N2 C15 117.2(2) . . ?
C1 N3 C5 117.2(2) . . ?
C19 O1 S1 117.30(14) . . ?
O1 S1 C22 103.00(11) . . ?
O2 S1 C22 109.33(12) . . ?
O2 S1 O1 109.09(11) . . ?
O3 S1 C22 110.86(12) . . ?
O3 S1 O1 102.78(11) . . ?
O3 S1 O2 120.22(13) . . ?

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
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C1 N3 C5 -0.6(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 178.7(2) . . . . ?
C3 C4 C5 N3 0.3(4) . . . . ?
C4 C5 C6 C7 -177.4(2) . . . . ?
C4 C5 C6 N1 1.9(3) . . . . ?
C4 C5 N3 C1 0.5(3) . . . . ?
C5 C6 C7 C8 -179.08(18) . . . . ?
C5 C6 N1 C10 -178.90(17) . . . . ?
C6 C5 N3 C1 -177.9(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C6 C7 C8 C16 177.56(19) . . . . ?
C7 C6 N1 C10 0.4(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C16 C17 -146.4(2) . . . . ?
C7 C8 C16 C21 32.7(3) . . . . ?
C8 C9 C10 C11 -176.30(18) . . . . ?
C8 C9 C10 N1 1.8(3) . . . . ?
C8 C16 C17 C18 179.8(2) . . . . ?
C8 C16 C21 C20 179.7(2) . . . . ?
C9 C8 C16 C17 33.1(3) . . . . ?
C9 C8 C16 C21 -147.9(2) . . . . ?
C9 C10 C11 C12 -151.0(2) . . . . ?
C9 C10 C11 N2 30.1(3) . . . . ?
C9 C10 N1 C6 -2.1(3) . . . . ?
C10 C11 C12 C13 -177.7(2) . . . . ?
C10 C11 N2 C15 177.1(2) . . . . ?
C11 C10 N1 C6 176.03(18) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C11 N2 C15 -1.7(3) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
C13 C14 C15 N2 1.1(4) . . . . ?
C14 C15 N2 C11 0.7(4) . . . . ?
C16 C8 C9 C10 -179.18(18) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C16 C21 C20 -1.2(4) . . . . ?
C17 C18 C19 C20 -2.7(4) . . . . ?
C17 C18 C19 O1 179.9(2) . . . . ?
C18 C19 C20 C21 2.2(4) . . . . ?
C18 C19 O1 S1 -78.1(3) . . . . ?
C19 C20 C21 C16 -0.2(4) . . . . ?
C19 O1 S1 C22 -61.66(18) . . . . ?
C19 O1 S1 O2 54.40(19) . . . . ?
C19 O1 S1 O3 -176.94(17) . . . . ?
C20 C19 O1 S1 104.5(2) . . . . ?
C21 C16 C17 C18 0.7(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C22 C27 C26 2.1(5) . . . . ?
C23 C22 S1 O1 103.3(2) . . . . ?
C23 C22 S1 O2 -12.6(3) . . . . ?
C23 C22 S1 O3 -147.4(2) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C23 C24 C25 C28 -179.0(3) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C25 C26 C27 C22 -0.4(5) . . . . ?
C27 C22 C23 C24 -1.9(4) . . . . ?
C27 C22 S1 O1 -73.1(2) . . . . ?
C27 C22 S1 O2 171.0(2) . . . . ?
C27 C22 S1 O3 36.2(3) . . . . ?
C28 C25 C26 C27 179.1(3) . . . . ?
N1 C6 C7 C8 1.7(3) . . . . ?
N1 C10 C11 C12 30.8(3) . . . . ?
N1 C10 C11 N2 -148.11(19) . . . . ?
N2 C11 C12 C13 1.1(3) . . . . ?
N3 C1 C2 C3 -0.3(4) . . . . ?
N3 C5 C6 C7 1.0(3) . . . . ?
N3 C5 C6 N1 -179.71(19) . . . . ?
O1 C19 C20 C21 179.6(2) . . . . ?
S1 C22 C23 C24 -178.3(2) . . . . ?
S1 C22 C27 C26 178.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
