# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SRXHPTSAMeOH
_database_code_depnum_ccdc_archive 'CCDC 1829619'
loop_
_audit_author_name
_audit_author_address
'Susanta Nayak'
;? Visvesvaraya National Institute of Technology
India
;
_audit_update_record             
;
2018-03-14 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

#===============================================================================


_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H7 O3 S, C23 H24 Cl N6 O2, C H4 O'
_chemical_formula_sum            'C31 H35 Cl N6 O6 S'
_chemical_formula_weight         655.16

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   14.5891(8)
_cell_length_b                   7.5159(3)
_cell_length_c                   15.6522(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.725(7)
_cell_angle_gamma                90
_cell_volume                     1571.22(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      29.1

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_measurement_device_type  'Mova (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6669
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.869
_reflns_number_total             5283
_reflns_number_gt                4571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.583
_reflns_Friedel_fraction_max     0.685
_reflns_Friedel_fraction_full    0.716

_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_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0318P)²+0.1245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5283
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
S1 S -0.22322(8) 0.15396(17) -0.22235(8) 0.0228(3) Uani 1 1 d . . . . .
Cl1 Cl -0.29277(9) -0.33412(19) -0.55247(8) 0.0337(3) Uani 1 1 d . . . . .
N5 N -0.2120(3) -0.8520(6) 0.2638(2) 0.0190(8) Uani 1 1 d . . . . .
O2 O -0.3733(2) -0.8284(4) 0.0310(2) 0.0210(7) Uani 1 1 d . . . . .
O1 O -0.4282(2) -0.4749(4) -0.2565(2) 0.0211(7) Uani 1 1 d . . . . .
O3 O -0.1884(2) 0.0056(4) -0.1551(2) 0.0245(8) Uani 1 1 d . . . . .
C20 C -0.1578(3) -0.8576(7) 0.2051(3) 0.0185(9) Uani 1 1 d . . . . .
C24 C -0.1458(3) 0.1511(7) -0.2852(3) 0.0206(9) Uani 1 1 d . . . . .
N2 N -0.3723(3) -0.3462(6) -0.1112(2) 0.0202(8) Uani 1 1 d . . . . .
O6 O -0.4804(3) -0.0439(5) -0.2733(3) 0.0272(8) Uani 1 1 d . . . . .
N1 N -0.3013(3) -0.2850(5) -0.2218(3) 0.0189(9) Uani 1 1 d . . . . .
N3 N -0.3186(3) -0.5426(5) 0.0604(3) 0.0171(8) Uani 1 1 d . . . . .
O5 O -0.2095(3) 0.3258(4) -0.1770(3) 0.0306(9) Uani 1 1 d . . . . .
O4 O -0.3244(2) 0.1243(4) -0.2925(2) 0.0287(8) Uani 1 1 d . . . . .
C7 C -0.3647(3) -0.3643(6) -0.1916(3) 0.0188(10) Uani 1 1 d . . . . .
C14 C -0.3043(3) -0.7210(6) 0.0672(3) 0.0163(10) Uani 1 1 d . . . . .
C23 C 0.0187(3) -0.8634(7) 0.0405(3) 0.0269(11) Uani 1 1 d . . . . .
H23A H -0.0248 -0.8788 -0.0257 0.040 Uiso 1 1 calc R U . . .
H23B H 0.0676 -0.9604 0.0609 0.040 Uiso 1 1 calc R U . . .
H23C H 0.0539 -0.7493 0.0494 0.040 Uiso 1 1 calc R U . . .
C3 C -0.3372(3) -0.3768(6) -0.4661(3) 0.0234(11) Uani 1 1 d . . . . .
N6 N -0.1861(3) -0.9515(6) 0.3403(3) 0.0305(10) Uani 1 1 d . . . . .
C26 C -0.0057(4) 0.0373(7) -0.3128(4) 0.0308(13) Uani 1 1 d . . . . .
H26 H 0.0495 -0.0418 -0.2962 0.037 Uiso 1 1 calc R U . . .
C9 C -0.4203(3) -0.4759(6) 0.0104(3) 0.0196(10) Uani 1 1 d . . . . .
H9A H -0.4267 -0.3595 0.0371 0.024 Uiso 1 1 calc R U . . .
H9B H -0.4679 -0.5593 0.0197 0.024 Uiso 1 1 calc R U . . .
C29 C -0.1689(4) 0.2623(6) -0.3618(3) 0.0248(11) Uani 1 1 d . . . . .
H29 H -0.2255 0.3385 -0.3796 0.030 Uiso 1 1 calc R U . . .
C17 C -0.0439(3) -0.8657(6) 0.0972(3) 0.0208(10) Uani 1 1 d . . . . .
N4 N -0.2912(3) -0.7454(6) 0.2464(3) 0.0314(11) Uani 1 1 d . . . . .
C1 C -0.3285(3) -0.3389(7) -0.3150(3) 0.0201(9) Uani 1 1 d . . . . .
C8 C -0.4481(3) -0.4539(6) -0.0931(3) 0.0208(11) Uani 1 1 d . . . . .
H8A H -0.4536 -0.5726 -0.1222 0.025 Uiso 1 1 calc R U . . .
H8B H -0.5142 -0.3949 -0.1221 0.025 Uiso 1 1 calc R U . . .
C2 C -0.2910(4) -0.2946(6) -0.3803(3) 0.0238(11) Uani 1 1 d . . . . .
H2 H -0.2372 -0.2132 -0.3672 0.029 Uiso 1 1 calc R U . . .
C27 C -0.0270(3) 0.1513(8) -0.3890(3) 0.0271(11) Uani 1 1 d . . . . .
C19 C -0.0622(3) -0.9319(6) 0.2415(3) 0.0212(11) Uani 1 1 d . . . . .
H19 H -0.0352 -0.9798 0.3029 0.025 Uiso 1 1 calc R U . . .
C16 C -0.1404(3) -0.7949(6) 0.0621(3) 0.0199(10) Uani 1 1 d . . . . .
H16 H -0.1676 -0.7488 0.0004 0.024 Uiso 1 1 calc R U . . .
C12 C -0.3092(4) -0.2150(6) -0.0420(3) 0.0213(11) Uani 1 1 d . . . . .
H12A H -0.3499 -0.1563 -0.0125 0.026 Uiso 1 1 calc R U . . .
H12B H -0.2872 -0.1223 -0.0745 0.026 Uiso 1 1 calc R U . . .
C4 C -0.4166(4) -0.4973(7) -0.4877(3) 0.0268(12) Uani 1 1 d . . . . .
H4 H -0.4457 -0.5496 -0.5480 0.032 Uiso 1 1 calc R U . . .
C6 C -0.4063(3) -0.4579(6) -0.3350(3) 0.0209(11) Uani 1 1 d . . . . .
C11 C -0.2175(3) -0.2989(6) 0.0338(3) 0.0199(11) Uani 1 1 d . . . . .
H11A H -0.1700 -0.2028 0.0668 0.024 Uiso 1 1 calc R U . . .
H11B H -0.1841 -0.3756 0.0034 0.024 Uiso 1 1 calc R U . . .
C13 C -0.2591(4) -0.2967(6) 0.1776(3) 0.0254(11) Uani 1 1 d . . . . .
H13A H -0.3126 -0.2115 0.1448 0.038 Uiso 1 1 calc R U . . .
H13B H -0.1983 -0.2320 0.2166 0.038 Uiso 1 1 calc R U . . .
H13C H -0.2799 -0.3739 0.2170 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0069(3) -0.9351(6) 0.1872(3) 0.0240(11) Uani 1 1 d . . . . .
H18 H 0.0582 -0.9862 0.2123 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0367(4) 0.1523(8) -0.4446(3) 0.0367(13) Uani 1 1 d . . . . .
H30A H -0.0056 0.1293 -0.5105 0.055 Uiso 1 1 calc R U . . .
H30B H 0.0880 0.0596 -0.4210 0.055 Uiso 1 1 calc R U . . .
H30C H 0.0690 0.2687 -0.4386 0.055 Uiso 1 1 calc R U . . .
C28 C -0.1103(4) 0.2634(6) -0.4124(4) 0.0253(12) Uani 1 1 d . . . . .
H28 H -0.1267 0.3415 -0.4642 0.030 Uiso 1 1 calc R U . . .
C25 C -0.0638(4) 0.0373(6) -0.2607(3) 0.0268(12) Uani 1 1 d . . . . .
H25 H -0.0476 -0.0400 -0.2086 0.032 Uiso 1 1 calc R U . . .
C10 C -0.2380(3) -0.4103(6) 0.1061(3) 0.0192(10) Uani 1 1 d . . . . .
H10 H -0.1755 -0.4793 0.1416 0.023 Uiso 1 1 calc R U . . .
C15 C -0.1983(3) -0.7893(6) 0.1143(3) 0.0184(10) Uani 1 1 d . . . . .
C22 C -0.2536(4) -0.9063(6) 0.3740(3) 0.0296(13) Uani 1 1 d . . . . .
H22 H -0.2568 -0.9534 0.4291 0.036 Uiso 1 1 calc R U . . .
C5 C -0.4524(4) -0.5397(6) -0.4204(3) 0.0265(11) Uani 1 1 d . . . . .
H5 H -0.5060 -0.6211 -0.4326 0.032 Uiso 1 1 calc R U . . .
C21 C -0.3184(4) -0.7799(7) 0.3162(4) 0.0300(12) Uani 1 1 d . . . . .
H21 H -0.3731 -0.7269 0.3251 0.036 Uiso 1 1 calc R U . . .
C31 C -0.5055(4) 0.0658(7) -0.2112(4) 0.0331(13) Uani 1 1 d . . . . .
H31A H -0.4448 0.0925 -0.1557 0.050 Uiso 1 1 calc R U . . .
H31B H -0.5535 0.0031 -0.1926 0.050 Uiso 1 1 calc R U . . .
H31C H -0.5355 0.1770 -0.2428 0.050 Uiso 1 1 calc R U . . .
H1 H -0.257(4) -0.204(7) -0.187(4) 0.035(16) Uiso 1 1 d . . . . .
H02 H -0.437(4) -0.004(8) -0.283(4) 0.05(2) Uiso 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
S1 O5 1.448(3) . ?
S1 O4 1.460(3) . ?
S1 O3 1.476(3) . ?
S1 C24 1.771(4) . ?
Cl1 C3 1.747(4) . ?
N5 N6 1.332(5) . ?
N5 N4 1.340(5) . ?
N5 C20 1.434(5) . ?
O2 C14 1.236(5) . ?
O1 C7 1.350(5) . ?
O1 C6 1.394(5) . ?
C20 C19 1.393(6) . ?
C20 C15 1.399(6) . ?
C24 C29 1.388(6) . ?
C24 C25 1.393(6) . ?
N2 C7 1.314(5) . ?
N2 C12 1.480(6) . ?
N2 C8 1.487(5) . ?
O6 C31 1.430(6) . ?
O6 H02 0.77(5) . ?
N1 C7 1.336(5) . ?
N1 C1 1.409(5) . ?
N1 H1 0.89(5) . ?
N3 C14 1.354(5) . ?
N3 C9 1.460(5) . ?
N3 C10 1.485(5) . ?
C14 C15 1.510(6) . ?
C23 C17 1.508(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 C2 1.383(6) . ?
C3 C4 1.400(6) . ?
N6 C22 1.334(6) . ?
C26 C25 1.393(6) . ?
C26 C27 1.398(7) . ?
C26 H26 0.9500 . ?
C9 C8 1.512(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C29 C28 1.380(6) . ?
C29 H29 0.9500 . ?
C17 C18 1.392(6) . ?
C17 C16 1.395(6) . ?
N4 C21 1.330(6) . ?
C1 C6 1.378(6) . ?
C1 C2 1.380(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 H2 0.9500 . ?
C27 C28 1.401(7) . ?
C27 C30 1.507(6) . ?
C19 C18 1.388(6) . ?
C19 H19 0.9500 . ?
C16 C15 1.391(6) . ?
C16 H16 0.9500 . ?
C12 C11 1.522(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C6 C5 1.376(6) . ?
C11 C10 1.532(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C10 1.535(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C10 H10 1.0000 . ?
C22 C21 1.388(7) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
O5 S1 O4 113.8(2) . . ?
O5 S1 O3 112.59(19) . . ?
O4 S1 O3 112.00(19) . . ?
O5 S1 C24 106.8(2) . . ?
O4 S1 C24 104.93(19) . . ?
O3 S1 C24 105.9(2) . . ?
N6 N5 N4 115.3(4) . . ?
N6 N5 C20 122.0(4) . . ?
N4 N5 C20 122.7(4) . . ?
C7 O1 C6 106.0(3) . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 N5 118.0(4) . . ?
C15 C20 N5 121.5(4) . . ?
C29 C24 C25 119.4(4) . . ?
C29 C24 S1 119.1(4) . . ?
C25 C24 S1 121.5(4) . . ?
C7 N2 C12 120.2(4) . . ?
C7 N2 C8 118.8(4) . . ?
C12 N2 C8 120.9(3) . . ?
C31 O6 H02 112(5) . . ?
C7 N1 C1 106.9(4) . . ?
C7 N1 H1 121(3) . . ?
C1 N1 H1 131(3) . . ?
C14 N3 C9 118.3(4) . . ?
C14 N3 C10 123.9(4) . . ?
C9 N3 C10 117.7(3) . . ?
N2 C7 N1 129.0(4) . . ?
N2 C7 O1 119.2(4) . . ?
N1 C7 O1 111.8(4) . . ?
O2 C14 N3 122.6(4) . . ?
O2 C14 C15 119.2(4) . . ?
N3 C14 C15 118.0(4) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C3 C4 123.7(4) . . ?
C2 C3 Cl1 118.8(4) . . ?
C4 C3 Cl1 117.4(4) . . ?
N5 N6 C22 103.0(4) . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
N3 C9 C8 112.9(4) . . ?
N3 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C28 C29 C24 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C18 C17 C16 117.4(4) . . ?
C18 C17 C23 121.3(4) . . ?
C16 C17 C23 121.2(4) . . ?
C21 N4 N5 103.6(4) . . ?
C6 C1 C2 121.6(4) . . ?
C6 C1 N1 106.6(4) . . ?
C2 C1 N1 131.8(4) . . ?
N2 C8 C9 111.3(4) . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C1 C2 C3 115.4(4) . . ?
C1 C2 H2 122.3 . . ?
C3 C2 H2 122.3 . . ?
C26 C27 C28 117.6(4) . . ?
C26 C27 C30 121.3(5) . . ?
C28 C27 C30 121.2(5) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C16 C17 122.4(4) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
N2 C12 C11 112.8(4) . . ?
N2 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C6 C1 123.1(4) . . ?
C5 C6 O1 128.3(4) . . ?
C1 C6 O1 108.6(4) . . ?
C12 C11 C10 115.5(4) . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C18 C17 121.9(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C28 C27 121.3(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N3 C10 C11 111.2(4) . . ?
N3 C10 C13 111.8(4) . . ?
C11 C10 C13 113.0(4) . . ?
N3 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C13 C10 H10 106.8 . . ?
C16 C15 C20 118.5(4) . . ?
C16 C15 C14 117.9(4) . . ?
C20 C15 C14 123.5(4) . . ?
N6 C22 C21 109.6(4) . . ?
N6 C22 H22 125.2 . . ?
C21 C22 H22 125.2 . . ?
C6 C5 C4 116.7(5) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
N4 C21 C22 108.5(4) . . ?
N4 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
N6 N5 C20 C19 -16.9(7) . . . . ?
N4 N5 C20 C19 162.2(4) . . . . ?
N6 N5 C20 C15 163.8(4) . . . . ?
N4 N5 C20 C15 -17.1(7) . . . . ?
O5 S1 C24 C29 -67.8(4) . . . . ?
O4 S1 C24 C29 53.4(4) . . . . ?
O3 S1 C24 C29 172.0(4) . . . . ?
O5 S1 C24 C25 113.6(4) . . . . ?
O4 S1 C24 C25 -125.2(4) . . . . ?
O3 S1 C24 C25 -6.6(5) . . . . ?
C12 N2 C7 N1 4.2(7) . . . . ?
C8 N2 C7 N1 -178.4(4) . . . . ?
C12 N2 C7 O1 -175.0(4) . . . . ?
C8 N2 C7 O1 2.3(6) . . . . ?
C1 N1 C7 N2 -175.6(5) . . . . ?
C1 N1 C7 O1 3.7(5) . . . . ?
C6 O1 C7 N2 176.4(4) . . . . ?
C6 O1 C7 N1 -2.9(5) . . . . ?
C9 N3 C14 O2 1.7(6) . . . . ?
C10 N3 C14 O2 177.6(4) . . . . ?
C9 N3 C14 C15 176.6(4) . . . . ?
C10 N3 C14 C15 -7.5(6) . . . . ?
N4 N5 N6 C22 0.3(6) . . . . ?
C20 N5 N6 C22 179.5(4) . . . . ?
C14 N3 C9 C8 -88.2(5) . . . . ?
C10 N3 C9 C8 95.7(5) . . . . ?
C25 C24 C29 C28 -1.3(7) . . . . ?
S1 C24 C29 C28 -179.9(4) . . . . ?
N6 N5 N4 C21 -0.5(6) . . . . ?
C20 N5 N4 C21 -179.7(4) . . . . ?
C7 N1 C1 C6 -2.9(5) . . . . ?
C7 N1 C1 C2 177.9(5) . . . . ?
C7 N2 C8 C9 156.7(4) . . . . ?
C12 N2 C8 C9 -26.0(6) . . . . ?
N3 C9 C8 N2 -52.2(5) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
N1 C1 C2 C3 179.4(5) . . . . ?
C4 C3 C2 C1 0.0(7) . . . . ?
Cl1 C3 C2 C1 -178.2(3) . . . . ?
C25 C26 C27 C28 -1.3(8) . . . . ?
C25 C26 C27 C30 179.4(5) . . . . ?
C15 C20 C19 C18 0.9(7) . . . . ?
N5 C20 C19 C18 -178.4(4) . . . . ?
C18 C17 C16 C15 1.2(7) . . . . ?
C23 C17 C16 C15 -177.5(4) . . . . ?
C7 N2 C12 C11 -98.8(5) . . . . ?
C8 N2 C12 C11 83.9(5) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
Cl1 C3 C4 C5 178.0(4) . . . . ?
C2 C1 C6 C5 -0.4(7) . . . . ?
N1 C1 C6 C5 -179.7(4) . . . . ?
C2 C1 C6 O1 -179.6(4) . . . . ?
N1 C1 C6 O1 1.1(5) . . . . ?
C7 O1 C6 C5 -178.1(5) . . . . ?
C7 O1 C6 C1 1.0(5) . . . . ?
N2 C12 C11 C10 -73.4(5) . . . . ?
C20 C19 C18 C17 0.2(7) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C23 C17 C18 C19 177.5(4) . . . . ?
C24 C29 C28 C27 0.8(8) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C30 C27 C28 C29 179.8(5) . . . . ?
C27 C26 C25 C24 0.9(7) . . . . ?
C29 C24 C25 C26 0.4(7) . . . . ?
S1 C24 C25 C26 179.0(4) . . . . ?
C14 N3 C10 C11 115.0(4) . . . . ?
C9 N3 C10 C11 -69.0(5) . . . . ?
C14 N3 C10 C13 -117.6(4) . . . . ?
C9 N3 C10 C13 58.3(5) . . . . ?
C12 C11 C10 N3 50.8(5) . . . . ?
C12 C11 C10 C13 -75.9(5) . . . . ?
C17 C16 C15 C20 -0.1(7) . . . . ?
C17 C16 C15 C14 -176.0(4) . . . . ?
C19 C20 C15 C16 -1.0(7) . . . . ?
N5 C20 C15 C16 178.3(4) . . . . ?
C19 C20 C15 C14 174.7(4) . . . . ?
N5 C20 C15 C14 -6.0(7) . . . . ?
O2 C14 C15 C16 94.3(5) . . . . ?
N3 C14 C15 C16 -80.8(5) . . . . ?
O2 C14 C15 C20 -81.4(6) . . . . ?
N3 C14 C15 C20 103.5(5) . . . . ?
N5 N6 C22 C21 0.0(5) . . . . ?
C1 C6 C5 C4 0.2(7) . . . . ?
O1 C6 C5 C4 179.1(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
N5 N4 C21 C22 0.4(5) . . . . ?
N6 C22 C21 N4 -0.2(6) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_SRXHBSA
_database_code_depnum_ccdc_archive 'CCDC 1829621'
loop_
_audit_author_name
_audit_author_address
'Susanta Nayak'
;? Visvesvaraya National Institute of Technology
India
;
_audit_update_record             
;
2018-03-14 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;

#===============================================================================



_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H24 Cl N6 O2, C6 H5 O3 S'
_chemical_formula_sum            'C29 H29 Cl N6 O5 S'
_chemical_formula_weight         609.09

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   15.4711(18)
_cell_length_b                   7.0655(6)
_cell_length_c                   13.0349(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.993(11)
_cell_angle_gamma                90
_cell_volume                     1376.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1000
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      26.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05

_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_reflns_number            11028
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.846
_reflns_number_total             4538
_reflns_number_gt                3300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_max     0.683
_reflns_Friedel_fraction_full    0.691

_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    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.02(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4538
_refine_ls_number_parameters     385
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C3 C 0.1108(5) -0.1161(10) -0.1146(6) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.0234(5) -0.1755(10) -0.1312(6) 0.0244(19) Uani 1 1 d . . . . .
H2 H 0.0041 -0.2528 -0.0818 0.029 Uiso 1 1 calc R U . . .
C1 C -0.0346(5) -0.1141(10) -0.2256(6) 0.0210(18) Uani 1 1 d . . . . .
C6 C -0.0058(5) 0.0028(10) -0.2952(6) 0.0209(18) Uani 1 1 d . . . . .
C5 C 0.0813(5) 0.0614(10) -0.2778(6) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.0998 0.1397 -0.3273 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1410(6) 0.0018(10) -0.1851(6) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.2018 0.0403 -0.1691 0.033 Uiso 1 1 calc R U . . .
C7 C -0.1483(5) -0.0508(10) -0.3625(6) 0.0241(19) Uani 1 1 d . . . . .
C8 C -0.3045(5) -0.1476(10) -0.4196(6) 0.028(2) Uani 1 1 d . . . . .
H8A H -0.2841 -0.2434 -0.3630 0.033 Uiso 1 1 calc R U . . .
H8B H -0.3306 -0.2161 -0.4867 0.033 Uiso 1 1 calc R U . . .
C9 C -0.3771(6) -0.0277(10) -0.3925(6) 0.028(2) Uani 1 1 d . . . . .
H9A H -0.4127 -0.1079 -0.3563 0.034 Uiso 1 1 calc R U . . .
H9B H -0.3488 0.0735 -0.3425 0.034 Uiso 1 1 calc R U . . .
C12 C -0.2328(5) 0.0925(10) -0.5228(6) 0.0269(19) Uani 1 1 d . . . . .
H12A H -0.1926 0.0472 -0.5656 0.032 Uiso 1 1 calc R U . . .
H12B H -0.2116 0.2191 -0.4948 0.032 Uiso 1 1 calc R U . . .
C11 C -0.3278(5) 0.1117(11) -0.5956(6) 0.029(2) Uani 1 1 d . . . . .
H11A H -0.3246 0.1894 -0.6577 0.035 Uiso 1 1 calc R U . . .
H11B H -0.3488 -0.0158 -0.6224 0.035 Uiso 1 1 calc R U . . .
C10 C -0.3983(5) 0.1991(11) -0.5463(6) 0.0259(19) Uani 1 1 d . . . . .
H10 H -0.4486 0.2402 -0.6072 0.031 Uiso 1 1 calc R U . . .
C13 C -0.3658(6) 0.3763(11) -0.4826(7) 0.040(2) Uani 1 1 d . . . . .
H13A H -0.3241 0.3413 -0.4149 0.060 Uiso 1 1 calc R U . . .
H13B H -0.4169 0.4440 -0.4690 0.060 Uiso 1 1 calc R U . . .
H13C H -0.3351 0.4581 -0.5228 0.060 Uiso 1 1 calc R U . . .
C14 C -0.5156(5) -0.0266(11) -0.5281(6) 0.028(2) Uani 1 1 d . . . . .
C20 C -0.6002(5) -0.0074(10) -0.7252(6) 0.0224(18) Uani 1 1 d . . . . .
C22 C -0.4639(6) -0.3905(11) -0.7441(6) 0.033(2) Uani 1 1 d . . . . .
H22 H -0.4113 -0.4659 -0.7262 0.039 Uiso 1 1 calc R U . . .
C21 C -0.5400(6) -0.4287(11) -0.8239(6) 0.031(2) Uani 1 1 d . . . . .
H21 H -0.5474 -0.5342 -0.8706 0.037 Uiso 1 1 calc R U . . .
C19 C -0.6573(5) 0.0888(11) -0.8086(6) 0.0288(19) Uani 1 1 d . . . . .
H19 H -0.6699 0.0402 -0.8789 0.035 Uiso 1 1 calc R U . . .
C18 C -0.6955(6) 0.2569(12) -0.7875(7) 0.036(2) Uani 1 1 d . . . . .
H18 H -0.7352 0.3213 -0.8447 0.043 Uiso 1 1 calc R U . . .
C17 C -0.6784(6) 0.3346(10) -0.6876(6) 0.0274(19) Uani 1 1 d . . . . .
C16 C -0.6207(5) 0.2396(10) -0.6078(6) 0.0268(19) Uani 1 1 d . . . . .
H16 H -0.6075 0.2915 -0.5382 0.032 Uiso 1 1 calc R U . . .
C15 C -0.5794(5) 0.0676(11) -0.6234(6) 0.0253(19) Uani 1 1 d . . . . .
C24 C -0.0897(5) -0.3892(9) -0.5680(6) 0.0203(18) Uani 1 1 d . . . . .
C25 C -0.0979(5) -0.4555(9) -0.4694(6) 0.0220(18) Uani 1 1 d . . . . .
H25 H -0.1546 -0.4918 -0.4604 0.026 Uiso 1 1 calc R U . . .
C26 C -0.0220(6) -0.4669(10) -0.3856(6) 0.027(2) Uani 1 1 d . . . . .
H26 H -0.0265 -0.5174 -0.3196 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0600(5) -0.4064(10) -0.3961(6) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.1114 -0.4126 -0.3375 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0667(5) -0.3364(11) -0.4930(7) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.1228 -0.2928 -0.5006 0.036 Uiso 1 1 calc R U . . .
C29 C -0.0078(5) -0.3297(10) -0.5791(6) 0.025(2) Uani 1 1 d . . . . .
H29 H -0.0024 -0.2840 -0.6457 0.030 Uiso 1 1 calc R U . . .
C23 C -0.7210(6) 0.5178(11) -0.6669(7) 0.037(2) Uani 1 1 d . . . . .
H23A H -0.7395 0.5903 -0.7330 0.055 Uiso 1 1 calc R U . . .
H23B H -0.6777 0.5918 -0.6138 0.055 Uiso 1 1 calc R U . . .
H23C H -0.7734 0.4904 -0.6404 0.055 Uiso 1 1 calc R U . . .
N6 N -0.4767(5) -0.2307(9) -0.6966(5) 0.0316(18) Uani 1 1 d . . . . .
N4 N -0.5591(4) -0.1787(9) -0.7478(5) 0.0265(16) Uani 1 1 d . . . . .
N5 N -0.6019(5) -0.2950(9) -0.8258(5) 0.0306(17) Uani 1 1 d . . . . .
N3 N -0.4370(4) 0.0585(9) -0.4864(5) 0.0263(16) Uani 1 1 d . . . . .
N2 N -0.2260(4) -0.0396(8) -0.4315(5) 0.0209(15) Uani 1 1 d . . . . .
N1 N -0.1254(5) -0.1448(9) -0.2702(5) 0.0235(16) Uani 1 1 d . . . . .
O5 O -0.1583(4) -0.3103(7) -0.7658(4) 0.0340(15) Uani 1 1 d . . . . .
O3 O -0.2117(3) -0.5895(6) -0.6943(4) 0.0249(13) Uani 1 1 d . . . . .
O4 O -0.2536(4) -0.2814(8) -0.6454(5) 0.0381(15) Uani 1 1 d . . . . .
O2 O -0.5431(4) -0.1678(8) -0.4879(4) 0.0342(15) Uani 1 1 d . . . . .
O1 O -0.0783(3) 0.0408(6) -0.3810(4) 0.0241(13) Uani 1 1 d . . . . .
S1 S -0.18577(13) -0.3885(3) -0.67738(14) 0.0222(4) Uani 1 1 d . . . . .
Cl1 Cl 0.18890(13) -0.1887(3) 0.00007(16) 0.0337(5) Uani 1 1 d . . . . .
H1 H -0.158(4) -0.226(8) -0.247(5) 0.005(18) Uiso 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
C3 C2 1.378(11) . ?
C3 C4 1.407(10) . ?
C3 Cl1 1.739(8) . ?
C2 C1 1.391(10) . ?
C1 C6 1.384(10) . ?
C1 N1 1.392(10) . ?
C6 C5 1.370(10) . ?
C6 O1 1.390(8) . ?
C5 C4 1.383(10) . ?
C7 N2 1.305(9) . ?
C7 O1 1.336(9) . ?
C7 N1 1.339(9) . ?
C8 N2 1.476(9) . ?
C8 C9 1.521(11) . ?
C9 N3 1.463(9) . ?
C12 N2 1.495(9) . ?
C12 C11 1.535(10) . ?
C11 C10 1.532(11) . ?
C10 N3 1.483(9) . ?
C10 C13 1.514(10) . ?
C14 O2 1.251(9) . ?
C14 N3 1.339(9) . ?
C14 C15 1.525(10) . ?
C20 C15 1.387(10) . ?
C20 C19 1.388(10) . ?
C20 N4 1.432(9) . ?
C22 N6 1.327(9) . ?
C22 C21 1.381(11) . ?
C21 N5 1.341(10) . ?
C19 C18 1.386(11) . ?
C18 C17 1.375(11) . ?
C17 C16 1.359(10) . ?
C17 C23 1.508(10) . ?
C16 C15 1.411(10) . ?
C24 C29 1.377(11) . ?
C24 C25 1.405(10) . ?
C24 S1 1.773(7) . ?
C25 C26 1.383(10) . ?
C26 C27 1.380(11) . ?
C27 C28 1.385(10) . ?
C28 C29 1.386(10) . ?
N6 N4 1.329(8) . ?
N4 N5 1.341(8) . ?
O5 S1 1.438(5) . ?
O3 S1 1.477(5) . ?
O4 S1 1.440(6) . ?

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 C3 C4 123.7(8) . . ?
C2 C3 Cl1 118.8(6) . . ?
C4 C3 Cl1 117.5(6) . . ?
C3 C2 C1 115.2(7) . . ?
C6 C1 C2 121.5(7) . . ?
C6 C1 N1 106.3(7) . . ?
C2 C1 N1 132.2(7) . . ?
C5 C6 C1 122.8(8) . . ?
C5 C6 O1 129.0(7) . . ?
C1 C6 O1 108.2(6) . . ?
C6 C5 C4 117.3(8) . . ?
C5 C4 C3 119.4(8) . . ?
N2 C7 O1 119.4(7) . . ?
N2 C7 N1 129.2(8) . . ?
O1 C7 N1 111.4(7) . . ?
N2 C8 C9 114.5(6) . . ?
N3 C9 C8 112.5(6) . . ?
N2 C12 C11 114.0(6) . . ?
C10 C11 C12 116.6(6) . . ?
N3 C10 C13 112.8(7) . . ?
N3 C10 C11 112.3(6) . . ?
C13 C10 C11 113.0(7) . . ?
O2 C14 N3 124.0(8) . . ?
O2 C14 C15 118.1(7) . . ?
N3 C14 C15 117.6(7) . . ?
C15 C20 C19 120.3(7) . . ?
C15 C20 N4 121.0(7) . . ?
C19 C20 N4 118.6(7) . . ?
N6 C22 C21 108.5(8) . . ?
N5 C21 C22 110.0(7) . . ?
C18 C19 C20 118.8(8) . . ?
C17 C18 C19 122.8(8) . . ?
C16 C17 C18 117.1(7) . . ?
C16 C17 C23 121.2(7) . . ?
C18 C17 C23 121.7(7) . . ?
C17 C16 C15 123.2(7) . . ?
C20 C15 C16 117.7(7) . . ?
C20 C15 C14 123.6(7) . . ?
C16 C15 C14 118.7(7) . . ?
C29 C24 C25 120.1(7) . . ?
C29 C24 S1 121.2(6) . . ?
C25 C24 S1 118.8(6) . . ?
C26 C25 C24 118.9(7) . . ?
C27 C26 C25 121.2(8) . . ?
C26 C27 C28 119.3(7) . . ?
C27 C28 C29 120.5(8) . . ?
C24 C29 C28 120.0(7) . . ?
C22 N6 N4 103.9(7) . . ?
N6 N4 N5 115.6(6) . . ?
N6 N4 C20 123.3(6) . . ?
N5 N4 C20 121.1(7) . . ?
N4 N5 C21 102.0(6) . . ?
C14 N3 C9 117.7(7) . . ?
C14 N3 C10 122.3(6) . . ?
C9 N3 C10 117.7(6) . . ?
C7 N2 C8 122.2(6) . . ?
C7 N2 C12 116.7(7) . . ?
C8 N2 C12 121.1(6) . . ?
C7 N1 C1 107.5(7) . . ?
C7 O1 C6 106.5(6) . . ?
O5 S1 O4 114.8(4) . . ?
O5 S1 O3 112.0(3) . . ?
O4 S1 O3 111.0(3) . . ?
O5 S1 C24 106.6(3) . . ?
O4 S1 C24 106.9(3) . . ?
O3 S1 C24 104.9(3) . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SRXHPTSA
_database_code_depnum_ccdc_archive 'CCDC 1829620'
loop_
_audit_author_name
_audit_author_address
'Susanta Nayak'
;? Visvesvaraya National Institute of Technology
India
;
_audit_update_record             
;
2018-03-14 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_SRXHPTSA            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        21% Check
RESPONSE: High temperature data
;
_vrf_PLAT234_SRXHPTSA            
;
PROBLEM: Large Hirshfeld Difference C14      --C15              0.32 Ang.
RESPONSE: high temperature data
;
_vrf_PLAT035_SRXHPTSA            
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
RESPONSE: high temperature data
;
_vrf_PLAT149_SRXHPTSA            
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.06 Degree
RESPONSE: high temperature data
;
_vrf_PLAT213_SRXHPTSA            
;
PROBLEM: Atom C7              has ADP max/min Ratio .....        4.1 prolat
RESPONSE: high temperature data
;
_vrf_PLAT234_SRXHPTSA_2          
;
PROBLEM: Large Hirshfeld Difference C15      --C20              0.28 Ang.
RESPONSE: high temperature data
;
# Added during the CSD deposition process: Wednesday 14 March 2018 10:03 AM
# end Validation Reply Form


#===============================================================================



_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H7 O3 S, C23 H24 Cl N6 O2'
_chemical_formula_sum            'C30 H31 Cl N6 O5 S'
_chemical_formula_weight         623.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   13.247(6)
_cell_length_b                   7.6192(16)
_cell_length_c                   15.469(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.42(6)
_cell_angle_gamma                90
_cell_volume                     1559.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    394(2)
_cell_measurement_reflns_used    1100
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      29.1

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.238
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      394(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6458
_diffrn_reflns_av_unetI/netI     0.3514
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.636
_diffrn_reflns_theta_max         29.146
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5302
_reflns_number_gt                1092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.821
_reflns_Friedel_fraction_full    0.993

_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    'XL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5302
_refine_ls_number_parameters     392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.4052
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.2293
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_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
S1 S 0.7402(5) 0.4980(7) 0.1502(5) 0.099(2) Uani 1 1 d . . . . .
Cl Cl 0.8270(7) 1.0503(12) 0.4747(5) 0.227(5) Uani 1 1 d . . . . .
O1 O 0.9331(10) 0.8480(17) 0.1273(11) 0.080(4) Uani 1 1 d . . . . .
N2 N 0.8882(13) 0.984(2) 0.0010(14) 0.080(5) Uani 1 1 d . . . . .
N3 N 0.8319(10) 0.7939(18) -0.1563(9) 0.063(5) Uani 1 1 d . . . . .
C24 C 0.6548(18) 0.500(3) 0.2341(16) 0.086(7) Uani 1 1 d . . . . .
O5 O 0.8419(10) 0.4723(17) 0.1857(10) 0.109(5) Uani 1 1 d . . . . .
O3 O 0.7080(11) 0.3510(18) 0.0926(10) 0.122(6) Uani 1 1 d . . . . .
C15 C 0.7030(15) 0.556(2) -0.174(2) 0.074(8) Uani 1 1 d . . . . .
C16 C 0.6445(18) 0.543(2) -0.1071(15) 0.083(7) Uani 1 1 d . . . . .
H16 H 0.6710 0.5767 -0.0529 0.100 Uiso 1 1 calc R U . . .
C7 C 0.8830(16) 0.976(3) 0.0831(19) 0.071(7) Uani 1 1 d . . . . .
C12 C 0.8295(15) 1.118(2) -0.0498(13) 0.081(7) Uani 1 1 d . . . . .
H12A H 0.8708 1.1668 -0.0941 0.097 Uiso 1 1 calc R U . . .
H12B H 0.8096 1.2120 -0.0120 0.097 Uiso 1 1 calc R U . . .
C6 C 0.9156(16) 0.873(3) 0.2153(19) 0.070(7) Uani 1 1 d . . . . .
C20 C 0.669(2) 0.499(3) -0.2566(17) 0.079(7) Uani 1 1 d . . . . .
C9 C 0.9354(12) 0.849(2) -0.1402(13) 0.069(6) Uani 1 1 d . . . . .
H9A H 0.9464 0.9620 -0.1675 0.082 Uiso 1 1 calc R U . . .
H9B H 0.9811 0.7646 -0.1641 0.082 Uiso 1 1 calc R U . . .
C1 C 0.8479(19) 1.016(3) 0.2206(17) 0.095(8) Uani 1 1 d . . . . .
O4 O 0.7254(11) 0.6650(17) 0.1060(8) 0.108(6) Uani 1 1 d . . . . .
N1 N 0.8281(13) 1.066(2) 0.1378(13) 0.088(6) Uani 1 1 d . . . . .
H1 H 0.7854 1.1468 0.1226 0.106 Uiso 1 1 calc R U . . .
C4 C 0.921(2) 0.852(3) 0.3632(18) 0.116(9) Uani 1 1 d . . . . .
H4 H 0.9432 0.7933 0.4132 0.139 Uiso 1 1 calc R U . . .
C2 C 0.8213(19) 1.071(3) 0.3020(18) 0.121(10) Uani 1 1 d . . . . .
H2 H 0.7752 1.1617 0.3069 0.146 Uiso 1 1 calc R U . . .
C11 C 0.7342(12) 1.029(3) -0.0923(14) 0.093(7) Uani 1 1 d . . . . .
H11A H 0.7061 0.9482 -0.0511 0.112 Uiso 1 1 calc R U . . .
H11B H 0.6838 1.1181 -0.1058 0.112 Uiso 1 1 calc R U . . .
N4 N 0.728(3) 0.515(3) -0.3254(14) 0.117(9) Uani 1 1 d . . . . .
C8 C 0.9554(13) 0.864(2) -0.0423(12) 0.070(6) Uani 1 1 d . . . . .
H8A H 0.9493 0.7487 -0.0169 0.084 Uiso 1 1 calc R U . . .
H8B H 1.0244 0.9035 -0.0314 0.084 Uiso 1 1 calc R U . . .
C14 C 0.810(2) 0.609(3) -0.1576(16) 0.093(9) Uani 1 1 d . . . . .
C17 C 0.545(3) 0.482(4) -0.113(2) 0.124(12) Uani 1 1 d . . . . .
O2 O 0.8800(11) 0.5149(18) -0.1380(10) 0.111(6) Uani 1 1 d . . . . .
C13 C 0.7772(14) 1.041(3) -0.2551(12) 0.115(8) Uani 1 1 d . . . . .
H13A H 0.8397 1.1032 -0.2455 0.173 Uiso 1 1 calc R U . . .
H13B H 0.7232 1.1238 -0.2646 0.173 Uiso 1 1 calc R U . . .
H13C H 0.7815 0.9669 -0.3049 0.173 Uiso 1 1 calc R U . . .
C28 C 0.5130(18) 0.404(3) 0.308(2) 0.114(9) Uani 1 1 d . . . . .
H28 H 0.4574 0.3297 0.3111 0.137 Uiso 1 1 calc R U . . .
C30 C 0.4594(15) 0.525(3) 0.4500(13) 0.145(11) Uani 1 1 d . . . . .
H30A H 0.3993 0.4621 0.4322 0.217 Uiso 1 1 calc R U . . .
H30B H 0.4423 0.6444 0.4629 0.217 Uiso 1 1 calc R U . . .
H30C H 0.4900 0.4708 0.5006 0.217 Uiso 1 1 calc R U . . .
C18 C 0.517(3) 0.418(4) -0.190(3) 0.15(2) Uani 1 1 d . . . . .
H18 H 0.4556 0.3585 -0.1948 0.185 Uiso 1 1 calc R U . . .
C25 C 0.6752(19) 0.616(3) 0.3001(18) 0.106(9) Uani 1 1 d . . . . .
H25 H 0.7307 0.6909 0.2984 0.127 Uiso 1 1 calc R U . . .
C27 C 0.534(3) 0.522(4) 0.3766(19) 0.123(11) Uani 1 1 d . . . . .
C10 C 0.7566(15) 0.928(3) -0.1753(13) 0.076(6) Uani 1 1 d . . . . .
H10 H 0.6943 0.8640 -0.1907 0.091 Uiso 1 1 calc R U . . .
C26 C 0.611(2) 0.623(3) 0.371(2) 0.121(12) Uani 1 1 d . . . . .
H26 H 0.6252 0.7026 0.4154 0.146 Uiso 1 1 calc R U . . .
C23 C 0.4798(19) 0.460(3) -0.0368(16) 0.178(15) Uani 1 1 d . . . . .
H23A H 0.5117 0.3796 0.0037 0.266 Uiso 1 1 calc R U . . .
H23B H 0.4152 0.4139 -0.0560 0.266 Uiso 1 1 calc R U . . .
H23C H 0.4708 0.5713 -0.0093 0.266 Uiso 1 1 calc R U . . .
C19 C 0.570(2) 0.433(3) -0.263(2) 0.118(12) Uani 1 1 d . . . . .
H19 H 0.5420 0.3988 -0.3163 0.142 Uiso 1 1 calc R U . . .
C29 C 0.5744(18) 0.394(3) 0.2359(19) 0.119(10) Uani 1 1 d . . . . .
H29 H 0.5593 0.3166 0.1908 0.143 Uiso 1 1 calc R U . . .
C5 C 0.9537(18) 0.787(3) 0.286(2) 0.110(9) Uani 1 1 d . . . . .
H5 H 0.9977 0.6922 0.2828 0.132 Uiso 1 1 calc R U . . .
C3 C 0.861(3) 0.994(4) 0.3740(19) 0.160(13) Uani 1 1 d . . . . .
C22 C 0.783(5) 0.506(7) -0.4541(19) 0.20(2) Uani 1 1 d . . . . .
H22 H 0.7889 0.4882 -0.5132 0.246 Uiso 1 1 calc R U . . .
C21 C 0.839(4) 0.584(6) -0.406(3) 0.22(3) Uani 1 1 d . . . . .
H21 H 0.9027 0.6241 -0.4208 0.264 Uiso 1 1 calc R U . . .
N6 N 0.705(2) 0.445(4) -0.400(2) 0.205(15) Uani 1 1 d . . . . .
N5 N 0.805(3) 0.607(4) -0.336(2) 0.26(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
S1 O5 1.447(13) . ?
S1 O4 1.454(13) . ?
S1 O3 1.482(14) . ?
S1 C24 1.76(2) . ?
Cl C3 1.69(3) . ?
O1 C7 1.35(2) . ?
O1 C6 1.40(2) . ?
N2 C7 1.28(2) . ?
N2 C8 1.45(2) . ?
N2 C12 1.49(2) . ?
N3 C14 1.44(2) . ?
N3 C9 1.446(17) . ?
N3 C10 1.45(2) . ?
C24 C29 1.34(2) . ?
C24 C25 1.37(3) . ?
C15 C16 1.32(2) . ?
C15 C20 1.41(3) . ?
C15 C14 1.49(3) . ?
C16 C17 1.39(3) . ?
C16 H16 0.9300 . ?
C7 N1 1.33(2) . ?
C12 C11 1.55(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 C5 1.35(3) . ?
C6 C1 1.42(3) . ?
C20 N4 1.35(3) . ?
C20 C19 1.40(3) . ?
C9 C8 1.53(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 N1 1.35(2) . ?
C1 C2 1.39(2) . ?
N1 H1 0.8600 . ?
C4 C3 1.36(3) . ?
C4 C5 1.38(3) . ?
C4 H4 0.9300 . ?
C2 C3 1.34(3) . ?
C2 H2 0.9300 . ?
C11 C10 1.54(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N4 N5 1.26(3) . ?
N4 N6 1.29(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C14 O2 1.20(2) . ?
C17 C18 1.33(4) . ?
C17 C23 1.51(4) . ?
C13 C10 1.54(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 C27 1.41(3) . ?
C28 C29 1.42(3) . ?
C28 H28 0.9300 . ?
C30 C27 1.54(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C18 C19 1.36(4) . ?
C18 H18 0.9300 . ?
C25 C26 1.42(3) . ?
C25 H25 0.9300 . ?
C27 C26 1.28(3) . ?
C10 H10 0.9800 . ?
C26 H26 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C5 H5 0.9300 . ?
C22 C21 1.19(7) . ?
C22 N6 1.44(5) . ?
C22 H22 0.9300 . ?
C21 N5 1.20(4) . ?
C21 H21 0.9300 . ?

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
O5 S1 O4 113.7(9) . . ?
O5 S1 O3 111.4(9) . . ?
O4 S1 O3 110.4(9) . . ?
O5 S1 C24 109.9(11) . . ?
O4 S1 C24 105.1(9) . . ?
O3 S1 C24 105.9(12) . . ?
C7 O1 C6 107.2(18) . . ?
C7 N2 C8 119(2) . . ?
C7 N2 C12 120(2) . . ?
C8 N2 C12 120.1(17) . . ?
C14 N3 C9 118.4(16) . . ?
C14 N3 C10 123.6(17) . . ?
C9 N3 C10 117.9(14) . . ?
C29 C24 C25 120(2) . . ?
C29 C24 S1 123(2) . . ?
C25 C24 S1 116(2) . . ?
C16 C15 C20 121(2) . . ?
C16 C15 C14 118(3) . . ?
C20 C15 C14 120(2) . . ?
C15 C16 C17 124(3) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
N2 C7 N1 132(3) . . ?
N2 C7 O1 119(2) . . ?
N1 C7 O1 109(2) . . ?
N2 C12 C11 108.8(14) . . ?
N2 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
N2 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C5 C6 O1 130(2) . . ?
C5 C6 C1 123(3) . . ?
O1 C6 C1 107(2) . . ?
N4 C20 C19 123(3) . . ?
N4 C20 C15 121(3) . . ?
C19 C20 C15 116(2) . . ?
N3 C9 C8 108.5(15) . . ?
N3 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N3 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N1 C1 C2 137(3) . . ?
N1 C1 C6 105(2) . . ?
C2 C1 C6 118(3) . . ?
C7 N1 C1 111(2) . . ?
C7 N1 H1 124.3 . . ?
C1 N1 H1 124.3 . . ?
C3 C4 C5 127(3) . . ?
C3 C4 H4 116.6 . . ?
C5 C4 H4 116.6 . . ?
C3 C2 C1 121(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.5 . . ?
C10 C11 C12 112.9(14) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N5 N4 N6 106(3) . . ?
N5 N4 C20 131(3) . . ?
N6 N4 C20 123(4) . . ?
N2 C8 C9 114.8(16) . . ?
N2 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
O2 C14 N3 116(2) . . ?
O2 C14 C15 126.8(19) . . ?
N3 C14 C15 117.2(18) . . ?
C18 C17 C16 115(4) . . ?
C18 C17 C23 121(4) . . ?
C16 C17 C23 124(3) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C28 C29 122(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C18 C19 125(5) . . ?
C17 C18 H18 117.5 . . ?
C19 C18 H18 117.5 . . ?
C24 C25 C26 120(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C26 C27 C28 118(3) . . ?
C26 C27 C30 125(3) . . ?
C28 C27 C30 117(3) . . ?
N3 C10 C11 109.8(16) . . ?
N3 C10 C13 114.4(16) . . ?
C11 C10 C13 116.0(16) . . ?
N3 C10 H10 105.2 . . ?
C11 C10 H10 105.2 . . ?
C13 C10 H10 105.2 . . ?
C27 C26 C25 122(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C19 C20 119(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C24 C29 C28 118(2) . . ?
C24 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C6 C5 C4 114(2) . . ?
C6 C5 H5 123.0 . . ?
C4 C5 H5 123.0 . . ?
C2 C3 C4 117(3) . . ?
C2 C3 Cl 123(3) . . ?
C4 C3 Cl 120(3) . . ?
C21 C22 N6 104(4) . . ?
C21 C22 H22 128.0 . . ?
N6 C22 H22 128.0 . . ?
C22 C21 N5 113(7) . . ?
C22 C21 H21 123.7 . . ?
N5 C21 H21 123.7 . . ?
N4 N6 C22 104(3) . . ?
C21 N5 N4 113(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
O5 S1 C24 C29 -125(2) . . . . ?
O4 S1 C24 C29 112(2) . . . . ?
O3 S1 C24 C29 -5(2) . . . . ?
O5 S1 C24 C25 53.8(19) . . . . ?
O4 S1 C24 C25 -69(2) . . . . ?
O3 S1 C24 C25 174.2(18) . . . . ?
C20 C15 C16 C17 -3(3) . . . . ?
C14 C15 C16 C17 -175(2) . . . . ?
C8 N2 C7 N1 -179.0(17) . . . . ?
C12 N2 C7 N1 4(3) . . . . ?
C8 N2 C7 O1 -6(3) . . . . ?
C12 N2 C7 O1 176.7(14) . . . . ?
C6 O1 C7 N2 179.2(17) . . . . ?
C6 O1 C7 N1 -6(2) . . . . ?
C7 N2 C12 C11 -102(2) . . . . ?
C8 N2 C12 C11 81(2) . . . . ?
C7 O1 C6 C5 -175(2) . . . . ?
C7 O1 C6 C1 3(2) . . . . ?
C16 C15 C20 N4 179(2) . . . . ?
C14 C15 C20 N4 -9(3) . . . . ?
C16 C15 C20 C19 1(3) . . . . ?
C14 C15 C20 C19 172.7(19) . . . . ?
C14 N3 C9 C8 -87.4(19) . . . . ?
C10 N3 C9 C8 96.0(19) . . . . ?
C5 C6 C1 N1 179(2) . . . . ?
O1 C6 C1 N1 1(2) . . . . ?
C5 C6 C1 C2 1(3) . . . . ?
O1 C6 C1 C2 -177.7(19) . . . . ?
N2 C7 N1 C1 -179(2) . . . . ?
O1 C7 N1 C1 7(2) . . . . ?
C2 C1 N1 C7 173(3) . . . . ?
C6 C1 N1 C7 -5(2) . . . . ?
N1 C1 C2 C3 -175(3) . . . . ?
C6 C1 C2 C3 2(4) . . . . ?
N2 C12 C11 C10 -81(2) . . . . ?
C19 C20 N4 N5 161(4) . . . . ?
C15 C20 N4 N5 -17(5) . . . . ?
C19 C20 N4 N6 -11(4) . . . . ?
C15 C20 N4 N6 171(2) . . . . ?
C7 N2 C8 C9 164.3(17) . . . . ?
C12 N2 C8 C9 -18(2) . . . . ?
N3 C9 C8 N2 -57(2) . . . . ?
C9 N3 C14 O2 6(3) . . . . ?
C10 N3 C14 O2 -178(2) . . . . ?
C9 N3 C14 C15 180(2) . . . . ?
C10 N3 C14 C15 -4(3) . . . . ?
C16 C15 C14 O2 85(3) . . . . ?
C20 C15 C14 O2 -87(3) . . . . ?
C16 C15 C14 N3 -88(3) . . . . ?
C20 C15 C14 N3 100(2) . . . . ?
C15 C16 C17 C18 7(4) . . . . ?
C15 C16 C17 C23 177(2) . . . . ?
C16 C17 C18 C19 -10(5) . . . . ?
C23 C17 C18 C19 180(3) . . . . ?
C29 C24 C25 C26 1(4) . . . . ?
S1 C24 C25 C26 -178.4(19) . . . . ?
C29 C28 C27 C26 0(4) . . . . ?
C29 C28 C27 C30 178(2) . . . . ?
C14 N3 C10 C11 109.9(19) . . . . ?
C9 N3 C10 C11 -74(2) . . . . ?
C14 N3 C10 C13 -118(2) . . . . ?
C9 N3 C10 C13 59(2) . . . . ?
C12 C11 C10 N3 59(2) . . . . ?
C12 C11 C10 C13 -73(2) . . . . ?
C28 C27 C26 C25 -1(5) . . . . ?
C30 C27 C26 C25 -178(2) . . . . ?
C24 C25 C26 C27 0(4) . . . . ?
C17 C18 C19 C20 9(5) . . . . ?
N4 C20 C19 C18 179(3) . . . . ?
C15 C20 C19 C18 -3(4) . . . . ?
C25 C24 C29 C28 -1(4) . . . . ?
S1 C24 C29 C28 177.7(17) . . . . ?
C27 C28 C29 C24 1(4) . . . . ?
O1 C6 C5 C4 178(2) . . . . ?
C1 C6 C5 C4 -1(3) . . . . ?
C3 C4 C5 C6 -3(4) . . . . ?
C1 C2 C3 C4 -5(5) . . . . ?
C1 C2 C3 Cl -177.0(19) . . . . ?
C5 C4 C3 C2 6(5) . . . . ?
C5 C4 C3 Cl 178(2) . . . . ?
N6 C22 C21 N5 -10(7) . . . . ?
N5 N4 N6 C22 2(4) . . . . ?
C20 N4 N6 C22 176(3) . . . . ?
C21 C22 N6 N4 5(6) . . . . ?
C22 C21 N5 N4 12(7) . . . . ?
N6 N4 N5 C21 -8(5) . . . . ?
C20 N4 N5 C21 179(4) . . . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.046

