# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RKTR38DBU_SCP_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2235079'
loop_
_audit_author_name
_audit_author_address
'Rupkumar Khuntia'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Br N O4 S'
_chemical_formula_weight         674.58

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'
Br Br -0.2901 2.4595 '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                   8.8558(7)
_cell_length_b                   17.2619(11)
_cell_length_c                   10.4540(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.877(3)
_cell_angle_gamma                90
_cell_volume                     1597.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.35

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.394
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43143
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.949
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5612
_reflns_number_gt                4710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0200P)²+0.2434P] 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 
;
 Flack x determined using 1928 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(4)
_chemical_absolute_configuration ss
_refine_ls_number_reflns         5612
_refine_ls_number_parameters     407
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Br1 Br 0.17700(7) 0.60505(3) 0.09554(5) 0.0872(2) Uani 1 1 d . . . . .
S1 S 0.54268(11) 0.51404(6) 0.82958(9) 0.0473(2) Uani 1 1 d . . . . .
O4 O 0.8138(3) 0.49075(15) 0.4568(2) 0.0452(6) Uani 1 1 d . . . . .
O3 O 0.6644(4) 0.26030(17) 0.5541(3) 0.0656(8) Uani 1 1 d . . . . .
O1 O 0.4546(3) 0.46793(18) 0.9102(3) 0.0648(8) Uani 1 1 d . . . . .
O2 O 0.4774(3) 0.55007(19) 0.7190(3) 0.0653(8) Uani 1 1 d . . . . .
N1 N 0.6755(3) 0.45420(16) 0.7761(3) 0.0395(7) Uani 1 1 d . . . . .
C3 C 0.3029(5) 0.5471(3) 0.2114(4) 0.0496(10) Uani 1 1 d . . . . .
C25 C 0.9224(4) 0.5264(2) 0.5342(4) 0.0444(9) Uani 1 1 d . . . . .
C6 C 0.4858(4) 0.4639(2) 0.3801(3) 0.0404(9) Uani 1 1 d . . . . .
C14 C 0.3523(5) 0.3318(2) 0.5338(4) 0.0444(9) Uani 1 1 d . . . . .
C4 C 0.3728(5) 0.5844(2) 0.3134(4) 0.0523(10) Uani 1 1 d . . . . .
H4 H 0.3595 0.6373 0.3255 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7498(4) 0.4749(2) 0.6611(3) 0.0384(8) Uani 1 1 d . . . . .
C5 C 0.4626(4) 0.5421(2) 0.3973(4) 0.0458(9) Uani 1 1 d . . . . .
H5 H 0.5088 0.5668 0.4673 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4155(5) 0.4291(2) 0.2745(4) 0.0476(10) Uani 1 1 d . . . . .
H1 H 0.4308 0.3765 0.2607 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5017(4) 0.3692(2) 0.5728(3) 0.0408(9) Uani 1 1 d . . . . .
H13 H 0.4815 0.4052 0.6427 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6890(4) 0.3778(2) 0.8301(4) 0.0462(9) Uani 1 1 d . . . . .
C8 C 0.7095(4) 0.4596(2) 0.5379(4) 0.0385(9) Uani 1 1 d . . . . .
C20 C 0.8887(4) 0.5183(2) 0.6614(4) 0.0411(8) Uani 1 1 d . . . . .
C7 C 0.5852(4) 0.4160(2) 0.4694(3) 0.0412(9) Uani 1 1 d . . . . .
H7 H 0.6347 0.3777 0.4158 0.049 Uiso 1 1 calc R U . . .
C22 C 1.1137(5) 0.5883(3) 0.7134(5) 0.0607(12) Uani 1 1 d . . . . .
H22 H 1.1805 0.6101 0.7738 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3244(5) 0.4696(2) 0.1902(4) 0.0510(10) Uani 1 1 d . . . . .
H2 H 0.2782 0.4451 0.1200 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6728(5) 0.3154(2) 0.7575(4) 0.0547(11) Uani 1 1 d . . . . .
H11 H 0.6994 0.2686 0.7959 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6324(4) 0.5871(2) 0.9206(4) 0.0506(10) Uani 1 1 d . . . . .
C24 C 1.0483(5) 0.5643(2) 0.4917(5) 0.0563(11) Uani 1 1 d . . . . .
H24 H 1.0676 0.5690 0.4051 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2225(5) 0.3700(2) 0.5646(5) 0.0594(12) Uani 1 1 d . . . . .
H19 H 0.2297 0.4187 0.6026 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6182(5) 0.3111(2) 0.6241(4) 0.0496(10) Uani 1 1 d . . . . .
C21 C 0.9873(5) 0.5502(3) 0.7537(4) 0.0534(11) Uani 1 1 d . . . . .
H21 H 0.9681 0.5459 0.8403 0.064 Uiso 1 1 calc R U . . .
C23 C 1.1435(5) 0.5948(3) 0.5849(5) 0.0618(11) Uani 1 1 d . . . . .
H23 H 1.2304 0.6206 0.5609 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3373(6) 0.2608(3) 0.4759(5) 0.0696(14) Uani 1 1 d . . . . .
H15 H 0.4228 0.2336 0.4525 0.083 Uiso 1 1 calc R U . . .
C33 C 0.7346(5) 0.3706(3) 0.9666(4) 0.0569(11) Uani 1 1 d . . . . .
C27 C 0.6791(6) 0.6530(3) 0.8592(5) 0.0742(14) Uani 1 1 d . . . . .
H27 H 0.6642 0.6581 0.7711 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6526(5) 0.5800(3) 1.0506(5) 0.0696(14) Uani 1 1 d . . . . .
H32 H 0.6208 0.5357 1.0926 0.084 Uiso 1 1 calc R U . . .
C17 C 0.0671(6) 0.2679(3) 0.4864(5) 0.0688(13) Uani 1 1 d . . . . .
H17 H -0.0280 0.2460 0.4725 0.083 Uiso 1 1 calc R U . . .
C38 C 0.6752(7) 0.3107(3) 1.0379(5) 0.0751(14) Uani 1 1 d . . . . .
H38 H 0.6007 0.2788 1.0017 0.090 Uiso 1 1 calc R U . . .
C18 C 0.0823(5) 0.3382(3) 0.5405(5) 0.0719(14) Uani 1 1 d . . . . .
H18 H -0.0035 0.3657 0.5621 0.086 Uiso 1 1 calc R U . . .
C31 C 0.7211(7) 0.6401(4) 1.1179(6) 0.0911(18) Uani 1 1 d . . . . .
H31 H 0.7338 0.6357 1.2063 0.109 Uiso 1 1 calc R U . . .
C34 C 0.8443(6) 0.4177(4) 1.0235(5) 0.0755(14) Uani 1 1 d . . . . .
H34 H 0.8839 0.4588 0.9780 0.091 Uiso 1 1 calc R U . . .
C16 C 0.1945(7) 0.2292(3) 0.4519(5) 0.0816(17) Uani 1 1 d . . . . .
H16 H 0.1855 0.1812 0.4120 0.098 Uiso 1 1 calc R U . . .
C29 C 0.7710(7) 0.7060(4) 1.0592(7) 0.097(2) Uani 1 1 d . . . . .
C35 C 0.8949(7) 0.4037(5) 1.1475(6) 0.101(2) Uani 1 1 d . . . . .
H35 H 0.9695 0.4351 1.1848 0.122 Uiso 1 1 calc R U . . .
C28 C 0.7474(8) 0.7110(3) 0.9289(7) 0.105(2) Uani 1 1 d . . . . .
H28 H 0.7789 0.7553 0.8868 0.126 Uiso 1 1 calc R U . . .
C36 C 0.8368(9) 0.3446(5) 1.2153(6) 0.106(2) Uani 1 1 d . . . . .
H36 H 0.8725 0.3354 1.2986 0.127 Uiso 1 1 calc R U . . .
C37 C 0.7265(9) 0.2984(4) 1.1627(6) 0.096(2) Uani 1 1 d . . . . .
H37 H 0.6858 0.2586 1.2107 0.116 Uiso 1 1 calc R U . . .
C30 C 0.8459(11) 0.7706(5) 1.1347(9) 0.165(4) Uani 1 1 d . . . . .
H30A H 0.9244 0.7931 1.0856 0.247 Uiso 1 1 calc R U . . .
H30B H 0.8886 0.7504 1.2134 0.247 Uiso 1 1 calc R U . . .
H30C H 0.7722 0.8096 1.1531 0.247 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
Br1 C3 1.903(4) . ?
S1 O1 1.413(3) . ?
S1 O2 1.419(3) . ?
S1 N1 1.675(3) . ?
S1 C26 1.754(4) . ?
O4 C25 1.381(4) . ?
O4 C8 1.383(4) . ?
O3 C12 1.221(5) . ?
N1 C9 1.435(5) . ?
N1 C10 1.438(5) . ?
C3 C2 1.371(6) . ?
C3 C4 1.375(5) . ?
C25 C24 1.379(5) . ?
C25 C20 1.380(5) . ?
C6 C5 1.377(5) . ?
C6 C1 1.386(5) . ?
C6 C7 1.509(5) . ?
C14 C15 1.371(6) . ?
C14 C19 1.374(6) . ?
C14 C13 1.516(5) . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C9 C8 1.351(5) . ?
C9 C20 1.440(5) . ?
C5 H5 0.9300 . ?
C1 C2 1.368(6) . ?
C1 H1 0.9300 . ?
C13 C12 1.524(5) . ?
C13 C7 1.555(5) . ?
C13 H13 0.9800 . ?
C10 C11 1.322(6) . ?
C10 C33 1.476(6) . ?
C8 C7 1.497(5) . ?
C20 C21 1.394(5) . ?
C7 H7 0.9800 . ?
C22 C21 1.377(6) . ?
C22 C23 1.382(6) . ?
C22 H22 0.9300 . ?
C2 H2 0.9300 . ?
C11 C12 1.463(6) . ?
C11 H11 0.9300 . ?
C26 C32 1.370(6) . ?
C26 C27 1.377(7) . ?
C24 C23 1.372(6) . ?
C24 H24 0.9300 . ?
C19 C18 1.373(6) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C15 C16 1.392(7) . ?
C15 H15 0.9300 . ?
C33 C34 1.386(7) . ?
C33 C38 1.388(7) . ?
C27 C28 1.368(8) . ?
C27 H27 0.9300 . ?
C32 C31 1.383(7) . ?
C32 H32 0.9300 . ?
C17 C18 1.344(7) . ?
C17 C16 1.370(7) . ?
C17 H17 0.9300 . ?
C38 C37 1.384(8) . ?
C38 H38 0.9300 . ?
C18 H18 0.9300 . ?
C31 C29 1.372(9) . ?
C31 H31 0.9300 . ?
C34 C35 1.379(8) . ?
C34 H34 0.9300 . ?
C16 H16 0.9300 . ?
C29 C28 1.374(9) . ?
C29 C30 1.508(8) . ?
C35 C36 1.354(10) . ?
C35 H35 0.9300 . ?
C28 H28 0.9300 . ?
C36 C37 1.362(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
O1 S1 O2 121.0(2) . . ?
O1 S1 N1 105.01(17) . . ?
O2 S1 N1 105.68(16) . . ?
O1 S1 C26 109.29(19) . . ?
O2 S1 C26 107.0(2) . . ?
N1 S1 C26 108.28(16) . . ?
C25 O4 C8 106.3(3) . . ?
C9 N1 C10 121.5(3) . . ?
C9 N1 S1 118.2(2) . . ?
C10 N1 S1 119.0(2) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 Br1 119.4(3) . . ?
C4 C3 Br1 119.2(3) . . ?
C24 C25 C20 124.2(4) . . ?
C24 C25 O4 125.3(4) . . ?
C20 C25 O4 110.5(3) . . ?
C5 C6 C1 117.6(4) . . ?
C5 C6 C7 122.9(3) . . ?
C1 C6 C7 119.5(3) . . ?
C15 C14 C19 117.6(4) . . ?
C15 C14 C13 124.8(4) . . ?
C19 C14 C13 117.5(3) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C8 C9 N1 129.5(3) . . ?
C8 C9 C20 107.6(3) . . ?
N1 C9 C20 122.9(3) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C2 C1 C6 122.1(4) . . ?
C2 C1 H1 118.9 . . ?
C6 C1 H1 118.9 . . ?
C14 C13 C12 112.8(3) . . ?
C14 C13 C7 117.7(3) . . ?
C12 C13 C7 104.7(3) . . ?
C14 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
C7 C13 H13 107.0 . . ?
C11 C10 N1 121.0(4) . . ?
C11 C10 C33 120.5(4) . . ?
N1 C10 C33 118.3(4) . . ?
C9 C8 O4 110.3(3) . . ?
C9 C8 C7 136.2(3) . . ?
O4 C8 C7 113.4(3) . . ?
C25 C20 C21 118.5(4) . . ?
C25 C20 C9 105.3(3) . . ?
C21 C20 C9 136.3(4) . . ?
C8 C7 C6 115.2(3) . . ?
C8 C7 C13 106.7(3) . . ?
C6 C7 C13 115.7(3) . . ?
C8 C7 H7 106.2 . . ?
C6 C7 H7 106.2 . . ?
C13 C7 H7 106.2 . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C10 C11 C12 128.0(4) . . ?
C10 C11 H11 116.0 . . ?
C12 C11 H11 116.0 . . ?
C32 C26 C27 120.3(4) . . ?
C32 C26 S1 121.0(3) . . ?
C27 C26 S1 118.6(3) . . ?
C23 C24 C25 116.0(4) . . ?
C23 C24 H24 122.0 . . ?
C25 C24 H24 122.0 . . ?
C18 C19 C14 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
O3 C12 C11 120.1(4) . . ?
O3 C12 C13 119.9(4) . . ?
C11 C12 C13 120.0(4) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C34 C33 C38 118.6(4) . . ?
C34 C33 C10 122.1(4) . . ?
C38 C33 C10 119.0(4) . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C26 C32 C31 118.6(5) . . ?
C26 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C37 C38 C33 120.1(6) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C29 C31 C32 122.4(5) . . ?
C29 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C31 C29 C28 117.1(5) . . ?
C31 C29 C30 121.5(7) . . ?
C28 C29 C30 121.4(7) . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C27 C28 C29 122.1(6) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C35 C36 C37 120.7(6) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 119.9(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_rk-38-pph3-r_a
_database_code_depnum_ccdc_archive 'CCDC 2235267'
loop_
_audit_author_name
_audit_author_address
'Rupkumar Khuntia'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H28 Cl3 N O4 S2'
_chemical_formula_weight         721.07

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   10.022(4)
_cell_length_b                   11.611(5)
_cell_length_c                   30.123(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3505(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9337
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.85

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            95518
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6128
_reflns_number_gt                5074
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_chemical_absolute_configuration RSS
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1526P)²+3.2554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(14)
_refine_ls_number_reflns         6128
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2402
_refine_ls_wR_factor_gt          0.2148
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.32542(13) 0.30139(11) 0.65808(5) 0.0624(4) Uani 1 1 d . . .
S002 S 0.7986(3) 0.4248(2) 0.52242(7) 0.1109(8) Uani 1 1 d . . .
Cl03 Cl 0.0280(3) 0.8266(2) 0.64698(11) 0.1391(10) Uani 1 1 d . . .
O1 O 0.7993(3) 0.3918(3) 0.62787(11) 0.0527(8) Uani 1 1 d . . .
O005 O 0.7394(4) 0.7456(3) 0.66102(13) 0.0708(10) Uani 1 1 d . . .
N1 N 0.4514(4) 0.3905(3) 0.65064(14) 0.0529(9) Uani 1 1 d . . .
O007 O 0.3623(5) 0.2057(3) 0.68451(19) 0.0916(15) Uani 1 1 d . . .
Cl2 Cl 0.2083(5) 0.9863(4) 0.6121(2) 0.267(3) Uani 1 1 d . . .
O009 O 0.2667(5) 0.2813(5) 0.61590(16) 0.0938(15) Uani 1 1 d . . .
C2 C 0.5478(6) 0.3853(4) 0.52477(18) 0.0604(13) Uani 1 1 d . . .
H2 H 0.4577 0.3838 0.5321 0.072 Uiso 1 1 calc R . .
C00B C 0.7310(5) 0.6279(4) 0.59461(16) 0.0494(10) Uani 1 1 d . . .
H00B H 0.8235 0.6051 0.5888 0.059 Uiso 1 1 calc R . .
C3 C 0.7001(6) 0.7278(4) 0.56453(17) 0.0559(12) Uani 1 1 d . . .
C00D C 0.5698(5) 0.3572(4) 0.64056(14) 0.0449(10) Uani 1 1 d . . .
C00E C 0.6727(5) 0.4503(4) 0.63333(15) 0.0476(10) Uani 1 1 d . . .
C1 C 0.6875(5) 0.5458(4) 0.66764(14) 0.0482(10) Uani 1 1 d . . .
C00G C 0.6433(5) 0.4441(4) 0.74002(15) 0.0537(11) Uani 1 1 d . . .
C00H C 0.6691(5) 0.5429(4) 0.71165(16) 0.0536(11) Uani 1 1 d . . .
H00H H 0.6733 0.6137 0.7260 0.064 Uiso 1 1 calc R . .
C00I C 0.7198(5) 0.6525(4) 0.64425(16) 0.0508(11) Uani 1 1 d . . .
C00J C 0.6390(5) 0.2489(4) 0.63114(16) 0.0535(11) Uani 1 1 d . . .
C00K C 0.5569(6) 0.4554(5) 0.77592(18) 0.0672(14) Uani 1 1 d . . .
H00K H 0.5176 0.5263 0.7819 0.081 Uiso 1 1 calc R . .
C00L C 0.6445(5) 0.5192(4) 0.58976(15) 0.0478(10) Uani 1 1 d . . .
H00L H 0.5513 0.5444 0.5912 0.057 Uiso 1 1 calc R . .
C00M C 0.5988(7) 0.1344(4) 0.62753(19) 0.0688(15) Uani 1 1 d . . .
H00M H 0.5105 0.1127 0.6320 0.083 Uiso 1 1 calc R . .
C00N C 0.7714(5) 0.2775(4) 0.62376(16) 0.0555(12) Uani 1 1 d . . .
C00O C 0.0587(6) 0.5279(5) 0.7415(2) 0.0710(15) Uani 1 1 d . . .
C00P C 0.5291(7) 0.3617(6) 0.8029(2) 0.0763(16) Uani 1 1 d . . .
H00P H 0.4697 0.3694 0.8265 0.092 Uiso 1 1 calc R . .
C00Q C 0.5703(7) 0.7670(5) 0.5595(2) 0.0785(17) Uani 1 1 d . . .
H00Q H 0.5002 0.7292 0.5736 0.094 Uiso 1 1 calc R . .
C00R C 0.0484(6) 0.5298(6) 0.6960(2) 0.0819(18) Uani 1 1 d . . .
H00R H -0.0137 0.5784 0.6827 0.098 Uiso 1 1 calc R . .
C00S C 0.2309(6) 0.3862(5) 0.73520(19) 0.0632(13) Uani 1 1 d . . .
H00S H 0.2922 0.3373 0.7487 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.2019(6) 0.7529(9) 0.5835(3) 0.449(8) Uani 1 1 d . . .
C00U C 0.2208(5) 0.3894(4) 0.68958(17) 0.0542(11) Uani 1 1 d . . .
C00V C 0.1280(6) 0.4612(6) 0.6695(2) 0.0725(15) Uani 1 1 d . . .
H00V H 0.1196 0.4631 0.6388 0.087 Uiso 1 1 calc R . .
C00W C 0.7049(6) 0.3383(5) 0.73391(17) 0.0665(14) Uani 1 1 d . . .
H00W H 0.7662 0.3293 0.7110 0.080 Uiso 1 1 calc R . .
C00X C 0.5884(7) 0.2591(6) 0.7949(2) 0.0762(17) Uani 1 1 d . . .
H00X H 0.5684 0.1961 0.8128 0.091 Uiso 1 1 calc R . .
C00Y C 0.6579(7) 0.4494(4) 0.54863(16) 0.0646(14) Uani 1 1 d . . .
C00Z C 0.5459(10) 0.8627(6) 0.5334(3) 0.101(2) Uani 1 1 d . . .
H00Z H 0.4588 0.8890 0.5302 0.122 Uiso 1 1 calc R . .
C010 C 0.6959(9) 0.0543(5) 0.6170(2) 0.083(2) Uani 1 1 d . . .
H010 H 0.6719 -0.0226 0.6137 0.100 Uiso 1 1 calc R . .
C011 C 0.1507(7) 0.4551(6) 0.7605(2) 0.0763(16) Uani 1 1 d . . .
H011 H 0.1584 0.4528 0.7913 0.092 Uiso 1 1 calc R . .
C012 C 0.8002(7) 0.7828(5) 0.5427(2) 0.0721(15) Uani 1 1 d . . .
H012 H 0.8876 0.7563 0.5444 0.086 Uiso 1 1 calc R . .
C013 C 0.6430(13) 0.9174(7) 0.5129(3) 0.108(3) Uani 1 1 d . . .
H013 H 0.6235 0.9811 0.4954 0.129 Uiso 1 1 calc R . .
C014 C 0.8684(7) 0.1963(5) 0.61444(18) 0.0718(16) Uani 1 1 d . . .
H014 H 0.9574 0.2164 0.6105 0.086 Uiso 1 1 calc R . .
C015 C 0.8260(9) 0.0854(6) 0.6114(2) 0.086(2) Uani 1 1 d . . .
H015 H 0.8884 0.0283 0.6053 0.104 Uiso 1 1 calc R . .
C016 C -0.0258(8) 0.6075(8) 0.7683(3) 0.109(3) Uani 1 1 d . . .
H01A H -0.0820 0.5635 0.7877 0.163 Uiso 1 1 calc R . .
H01B H -0.0802 0.6531 0.7488 0.163 Uiso 1 1 calc R . .
H01C H 0.0305 0.6572 0.7856 0.163 Uiso 1 1 calc R . .
C017 C 0.6768(7) 0.2473(5) 0.7610(2) 0.0772(17) Uani 1 1 d . . .
H017 H 0.7184 0.1767 0.7562 0.093 Uiso 1 1 calc R . .
C018 C 0.7672(11) 0.8829(6) 0.5170(3) 0.096(2) Uani 1 1 d . . .
H018 H 0.8348 0.9239 0.5029 0.116 Uiso 1 1 calc R . .
C019 C 0.7353(18) 0.3437(9) 0.4848(3) 0.140(5) Uani 1 1 d . . .
H019 H 0.7851 0.3108 0.4620 0.168 Uiso 1 1 calc R . .
C01A C 0.610(2) 0.3286(10) 0.4892(4) 0.153(6) Uani 1 1 d . . .
H01D H 0.5618 0.2822 0.4697 0.183 Uiso 1 1 calc R . .
C5 C 0.1844(10) 0.8462(9) 0.6228(3) 0.116(3) Uani 1 1 d . . .
H5 H 0.2498 0.8255 0.6456 0.139 Uiso 1 1 calc R . .


_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
S001 O007 1.416(5) . ?
S001 O009 1.420(5) . ?
S001 N1 1.648(4) . ?
S001 C00U 1.745(5) . ?
S002 C019 1.604(14) . ?
S002 C00Y 1.641(7) . ?
Cl03 C5 1.743(10) . ?
O1 C00N 1.362(6) . ?
O1 C00E 1.448(5) . ?
O005 C00I 1.210(6) . ?
N1 C00D 1.284(6) . ?
Cl2 C5 1.676(11) . ?
C2 C01A 1.403(18) . ?
C2 C00Y 1.512(7) . ?
C00B C3 1.504(7) . ?
C00B C00I 1.527(7) . ?
C00B C00L 1.539(6) . ?
C3 C012 1.359(8) . ?
C3 C00Q 1.387(9) . ?
C00D C00J 1.464(6) . ?
C00D C00E 1.510(6) . ?
C00E C1 1.523(6) . ?
C00E C00L 1.563(6) . ?
C1 C00H 1.339(6) . ?
C1 C00I 1.462(7) . ?
C00G C00W 1.387(8) . ?
C00G C00K 1.391(7) . ?
C00G C00H 1.453(7) . ?
C00J C00N 1.386(8) . ?
C00J C00M 1.394(7) . ?
C00K C00P 1.386(9) . ?
C00L C00Y 1.487(7) . ?
C00M C010 1.383(9) . ?
C00N C014 1.383(7) . ?
C00O C00R 1.374(10) . ?
C00O C011 1.376(9) . ?
C00O C016 1.492(9) . ?
C00P C00X 1.353(9) . ?
C00Q C00Z 1.383(10) . ?
C00R C00V 1.381(9) . ?
C00S C011 1.367(9) . ?
C00S C00U 1.378(8) . ?
Cl1 C5 1.615(10) . ?
C00U C00V 1.388(8) . ?
C00W C017 1.364(9) . ?
C00X C017 1.360(10) . ?
C00Z C013 1.316(14) . ?
C010 C015 1.363(11) . ?
C012 C018 1.436(10) . ?
C013 C018 1.312(13) . ?
C014 C015 1.359(10) . ?
C019 C01A 1.276(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
O007 S001 O009 118.9(3) . . ?
O007 S001 N1 111.6(3) . . ?
O009 S001 N1 107.4(3) . . ?
O007 S001 C00U 108.1(3) . . ?
O009 S001 C00U 109.5(3) . . ?
N1 S001 C00U 99.6(2) . . ?
C019 S002 C00Y 95.9(6) . . ?
C00N O1 C00E 106.7(4) . . ?
C00D N1 S001 123.4(3) . . ?
C01A C2 C00Y 105.7(8) . . ?
C3 C00B C00I 115.5(4) . . ?
C3 C00B C00L 117.4(4) . . ?
C00I C00B C00L 101.8(4) . . ?
C012 C3 C00Q 119.0(5) . . ?
C012 C3 C00B 120.2(5) . . ?
C00Q C3 C00B 120.8(5) . . ?
N1 C00D C00J 138.0(4) . . ?
N1 C00D C00E 116.7(4) . . ?
C00J C00D C00E 105.3(4) . . ?
O1 C00E C00D 106.2(3) . . ?
O1 C00E C1 109.4(4) . . ?
C00D C00E C1 119.3(4) . . ?
O1 C00E C00L 107.7(3) . . ?
C00D C00E C00L 111.3(4) . . ?
C1 C00E C00L 102.4(3) . . ?
C00H C1 C00I 122.0(4) . . ?
C00H C1 C00E 129.8(4) . . ?
C00I C1 C00E 108.2(4) . . ?
C00W C00G C00K 117.6(5) . . ?
C00W C00G C00H 122.8(5) . . ?
C00K C00G C00H 119.6(5) . . ?
C1 C00H C00G 128.8(4) . . ?
O005 C00I C1 126.3(4) . . ?
O005 C00I C00B 124.4(4) . . ?
C1 C00I C00B 109.2(4) . . ?
C00N C00J C00M 119.5(5) . . ?
C00N C00J C00D 106.2(4) . . ?
C00M C00J C00D 134.3(5) . . ?
C00P C00K C00G 120.5(6) . . ?
C00Y C00L C00B 118.4(4) . . ?
C00Y C00L C00E 113.9(4) . . ?
C00B C00L C00E 103.8(4) . . ?
C010 C00M C00J 117.2(6) . . ?
O1 C00N C014 122.6(5) . . ?
O1 C00N C00J 114.5(4) . . ?
C014 C00N C00J 122.9(5) . . ?
C00R C00O C011 118.5(6) . . ?
C00R C00O C016 119.2(6) . . ?
C011 C00O C016 122.3(6) . . ?
C00X C00P C00K 119.9(6) . . ?
C00Z C00Q C3 119.5(7) . . ?
C00O C00R C00V 121.5(6) . . ?
C011 C00S C00U 119.8(5) . . ?
C00S C00U C00V 120.0(5) . . ?
C00S C00U S001 118.8(4) . . ?
C00V C00U S001 121.2(4) . . ?
C00R C00V C00U 118.8(5) . . ?
C017 C00W C00G 121.0(6) . . ?
C00P C00X C017 120.6(6) . . ?
C00L C00Y C2 126.7(5) . . ?
C00L C00Y S002 125.0(4) . . ?
C2 C00Y S002 108.2(4) . . ?
C013 C00Z C00Q 121.6(8) . . ?
C015 C010 C00M 121.5(6) . . ?
C00S C011 C00O 121.4(6) . . ?
C3 C012 C018 118.2(7) . . ?
C018 C013 C00Z 120.7(7) . . ?
C015 C014 C00N 116.1(6) . . ?
C014 C015 C010 122.8(6) . . ?
C00X C017 C00W 120.4(6) . . ?
C013 C018 C012 121.0(7) . . ?
C01A C019 S002 113.4(8) . . ?
C019 C01A C2 116.9(9) . . ?
Cl1 C5 Cl2 119.6(8) . . ?
Cl1 C5 Cl03 108.5(5) . . ?
Cl2 C5 Cl03 109.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.088
