# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2062240'
loop_
_audit_author_name
_audit_author_address
'Monisha Singha'
;Indian Institute of Technology Kharagpur 
India
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-05-12 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            'C24 H20 Br N O2 S'
_chemical_formula_weight         466.38

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.51(5)
_cell_length_b                   7.40(2)
_cell_length_c                   16.74(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.00(6)
_cell_angle_gamma                90
_cell_volume                     2034(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1916
_cell_measurement_theta_min      2.447
_cell_measurement_theta_max      24.740

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.144
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16821
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         24.740
_diffrn_reflns_theta_full        24.740
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3465
_reflns_number_gt                1916
_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    ?
_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)+(0.0436P)²+1.3115P] 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         3465
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_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 0.59144(4) 0.14417(11) 0.72202(3) 0.0673(3) Uani 1 1 d . . . . .
S1 S 0.83542(8) 0.0239(2) 0.40956(8) 0.0480(4) Uani 1 1 d . . . . .
O1 O 0.8941(2) -0.0808(5) 0.4587(2) 0.0604(12) Uani 1 1 d . . . . .
O2 O 0.7946(2) -0.0539(6) 0.3377(2) 0.0602(12) Uani 1 1 d . . . . .
N1 N 0.7641(2) 0.0776(6) 0.4673(2) 0.0406(11) Uani 1 1 d . . . . .
C10 C 0.4834(3) 0.2641(7) 0.4905(3) 0.0352(13) Uani 1 1 d . . . . .
C12 C 0.6274(3) 0.1961(7) 0.4815(3) 0.0353(13) Uani 1 1 d . . . . .
C11 C 0.5505(3) 0.2404(7) 0.4463(3) 0.0394(13) Uani 1 1 d . . . . .
H11 H 0.5428 0.2551 0.3908 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4028(3) 0.3109(7) 0.4519(3) 0.0396(14) Uani 1 1 d . . . . .
C9 C 0.4953(3) 0.2388(7) 0.5749(3) 0.0375(13) Uani 1 1 d . . . . .
C13 C 0.6403(3) 0.1706(7) 0.5652(3) 0.0392(13) Uani 1 1 d . . . . .
C14 C 0.5748(3) 0.1905(7) 0.6091(3) 0.0412(14) Uani 1 1 d . . . . .
C15 C 0.7246(3) 0.1207(8) 0.6032(3) 0.0453(15) Uani 1 1 d . . . . .
H15A H 0.7243 -0.0049 0.6197 0.054 Uiso 1 1 calc R U . . .
H15B H 0.7374 0.1934 0.6510 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8823(3) 0.2260(8) 0.3827(3) 0.0444(14) Uani 1 1 d . . . . .
C17 C 0.6950(3) 0.1824(8) 0.4277(3) 0.0459(15) Uani 1 1 d . . . . .
H17A H 0.6746 0.1241 0.3777 0.055 Uiso 1 1 calc R U . . .
H17B H 0.7133 0.3027 0.4153 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3376(3) 0.3257(7) 0.5004(3) 0.0470(15) Uani 1 1 d . . . . .
C4 C 0.3870(3) 0.3398(8) 0.3691(3) 0.0508(15) Uani 1 1 d . . . . .
H4 H 0.4296 0.3341 0.3370 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7912(3) 0.1468(8) 0.5481(3) 0.0466(14) Uani 1 1 d . . . . .
H16A H 0.8042 0.2742 0.5449 0.056 Uiso 1 1 calc R U . . .
H16B H 0.8400 0.0833 0.5698 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4266(3) 0.2595(8) 0.6208(3) 0.0488(15) Uani 1 1 d . . . . .
H8 H 0.4339 0.2430 0.6762 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8432(3) 0.3367(9) 0.3237(3) 0.0542(16) Uani 1 1 d . . . . .
H23 H 0.7926 0.3040 0.2982 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9574(3) 0.2770(9) 0.4207(4) 0.0555(17) Uani 1 1 d . . . . .
H19 H 0.9838 0.2052 0.4610 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3523(4) 0.3019(7) 0.5852(4) 0.0513(16) Uani 1 1 d . . . . .
H7 H 0.3096 0.3160 0.6167 0.062 Uiso 1 1 calc R U . . .
C1 C 0.2583(3) 0.3616(8) 0.4623(4) 0.0556(16) Uani 1 1 d . . . . .
H1 H 0.2146 0.3678 0.4930 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3094(4) 0.3766(8) 0.3341(4) 0.0610(18) Uani 1 1 d . . . . .
H3 H 0.3003 0.3943 0.2788 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9927(4) 0.4354(10) 0.3982(4) 0.0649(19) Uani 1 1 d . . . . .
H20 H 1.0434 0.4680 0.4236 0.078 Uiso 1 1 calc R U . . .
C22 C 0.8799(4) 0.4958(10) 0.3027(4) 0.0636(18) Uani 1 1 d . . . . .
H22 H 0.8532 0.5695 0.2634 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2452(4) 0.3873(8) 0.3806(4) 0.0636(18) Uani 1 1 d . . . . .
H2 H 0.1931 0.4119 0.3567 0.076 Uiso 1 1 calc R U . . .
C21 C 0.9556(4) 0.5472(9) 0.3393(4) 0.0632(18) Uani 1 1 d . . . . .
C24 C 0.9962(4) 0.7181(10) 0.3141(4) 0.093(3) Uani 1 1 d . . . . .
H24A H 1.0115 0.7913 0.3606 0.140 Uiso 1 1 calc R U . . .
H24B H 0.9589 0.7842 0.2770 0.140 Uiso 1 1 calc R U . . .
H24C H 1.0438 0.6874 0.2886 0.140 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 C14 1.912(7) . ?
S1 O1 1.432(4) . ?
S1 O2 1.436(5) . ?
S1 N1 1.647(5) . ?
S1 C18 1.764(7) . ?
N1 C16 1.472(7) . ?
N1 C17 1.479(6) . ?
C10 C11 1.407(7) . ?
C10 C9 1.418(8) . ?
C10 C5 1.460(7) . ?
C12 C11 1.382(7) . ?
C12 C13 1.409(8) . ?
C12 C17 1.507(7) . ?
C11 H11 0.9300 . ?
C5 C4 1.401(8) . ?
C5 C6 1.419(8) . ?
C9 C14 1.422(7) . ?
C9 C8 1.443(8) . ?
C13 C14 1.378(8) . ?
C13 C15 1.515(7) . ?
C15 C16 1.519(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 C19 1.386(8) . ?
C18 C23 1.390(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C6 C1 1.421(8) . ?
C6 C7 1.426(8) . ?
C4 C3 1.378(8) . ?
C4 H4 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C8 C7 1.343(8) . ?
C8 H8 0.9300 . ?
C23 C22 1.386(9) . ?
C23 H23 0.9300 . ?
C19 C20 1.379(9) . ?
C19 H19 0.9300 . ?
C7 H7 0.9300 . ?
C1 C2 1.374(9) . ?
C1 H1 0.9300 . ?
C3 C2 1.382(9) . ?
C3 H3 0.9300 . ?
C20 C21 1.382(9) . ?
C20 H20 0.9300 . ?
C22 C21 1.386(9) . ?
C22 H22 0.9300 . ?
C2 H2 0.9300 . ?
C21 C24 1.512(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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 119.6(3) . . ?
O1 S1 N1 106.1(3) . . ?
O2 S1 N1 106.6(3) . . ?
O1 S1 C18 108.4(3) . . ?
O2 S1 C18 107.9(3) . . ?
N1 S1 C18 107.7(3) . . ?
C16 N1 C17 112.0(4) . . ?
C16 N1 S1 117.1(4) . . ?
C17 N1 S1 115.5(4) . . ?
C11 C10 C9 118.2(5) . . ?
C11 C10 C5 122.0(5) . . ?
C9 C10 C5 119.8(5) . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 C17 117.8(5) . . ?
C13 C12 C17 122.7(5) . . ?
C12 C11 C10 123.0(5) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C4 C5 C6 118.7(5) . . ?
C4 C5 C10 122.8(5) . . ?
C6 C5 C10 118.5(5) . . ?
C10 C9 C14 117.4(5) . . ?
C10 C9 C8 118.8(5) . . ?
C14 C9 C8 123.8(5) . . ?
C14 C13 C12 118.1(5) . . ?
C14 C13 C15 122.8(5) . . ?
C12 C13 C15 119.1(5) . . ?
C13 C14 C9 123.7(5) . . ?
C13 C14 Br1 117.9(4) . . ?
C9 C14 Br1 118.3(4) . . ?
C13 C15 C16 114.0(5) . . ?
C13 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C13 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.6 . . ?
C19 C18 C23 119.5(6) . . ?
C19 C18 S1 120.7(5) . . ?
C23 C18 S1 119.8(5) . . ?
N1 C17 C12 110.7(4) . . ?
N1 C17 H17A 109.5 . . ?
C12 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C5 C6 C1 118.4(6) . . ?
C5 C6 C7 119.9(5) . . ?
C1 C6 C7 121.6(5) . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
N1 C16 C15 110.1(4) . . ?
N1 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N1 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C7 C8 C9 121.4(6) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C22 C23 C18 119.9(6) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C2 C1 C6 121.0(6) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C19 C20 C21 122.4(6) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C21 C22 C23 121.3(6) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C20 C21 C22 117.6(6) . . ?
C20 C21 C24 121.6(7) . . ?
C22 C21 C24 120.8(7) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_Monisha_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2062241'
loop_
_audit_author_name
_audit_author_address
'Monisha Singha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 I N O2 S'
_chemical_formula_weight         513.37

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'
I I -0.4742 1.8119 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.227(5)
_cell_length_b                   7.418(2)
_cell_length_c                   17.261(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.413(18)
_cell_angle_gamma                90
_cell_volume                     2064.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2805
_cell_measurement_theta_min      2.375
_cell_measurement_theta_max      28.254

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            'PALE BROWN'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.673
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22510
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         28.254
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5108
_reflns_number_gt                2805
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1000P)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_number_reflns         5108
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.59263(3) 0.87534(8) 0.72404(3) 0.0562(2) Uani 1 1 d . . . . .
S002 S 0.83647(10) 0.9780(3) 0.40839(10) 0.0429(4) Uani 1 1 d . . . . .
O003 O 0.8975(3) 1.0809(7) 0.4558(3) 0.0549(13) Uani 1 1 d . . . . .
O004 O 0.7935(3) 1.0569(7) 0.3389(3) 0.0543(13) Uani 1 1 d . . . . .
N005 N 0.7649(3) 0.9260(7) 0.4647(3) 0.0367(12) Uani 1 1 d . . . . .
C006 C 0.3987(4) 0.6835(9) 0.4506(4) 0.0376(15) Uani 1 1 d . . . . .
C007 C 0.4815(4) 0.7331(8) 0.4890(4) 0.0352(14) Uani 1 1 d . . . . .
C008 C 0.5485(4) 0.7571(9) 0.4454(4) 0.0376(14) Uani 1 1 d . . . . .
H008 H 0.540226 0.740074 0.391732 0.045 Uiso 1 1 calc R U . . .
C009 C 0.6402(4) 0.8318(8) 0.5605(4) 0.0356(14) Uani 1 1 d . . . . .
C00A C 0.5742(4) 0.8140(8) 0.6035(3) 0.0351(14) Uani 1 1 d . . . . .
C00B C 0.6258(4) 0.8049(8) 0.4794(3) 0.0331(13) Uani 1 1 d . . . . .
C00C C 0.4935(4) 0.7627(9) 0.5699(3) 0.0350(14) Uani 1 1 d . . . . .
C00D C 0.3325(4) 0.6699(9) 0.4981(4) 0.0418(16) Uani 1 1 d . . . . .
C00E C 0.7261(4) 0.8868(9) 0.5967(4) 0.0387(14) Uani 1 1 d . . . . .
H00A H 0.739921 0.818310 0.644230 0.046 Uiso 1 1 calc R U . . .
H00B H 0.725038 1.013282 0.610800 0.046 Uiso 1 1 calc R U . . .
C00F C 0.8822(4) 0.7761(10) 0.3814(4) 0.0418(16) Uani 1 1 d . . . . .
C00G C 0.6943(4) 0.8185(9) 0.4276(4) 0.0397(15) Uani 1 1 d . . . . .
H00C H 0.713504 0.698466 0.416411 0.048 Uiso 1 1 calc R U . . .
H00D H 0.673033 0.874262 0.378589 0.048 Uiso 1 1 calc R U . . .
C00H C 0.3832(4) 0.6488(9) 0.3707(4) 0.0482(17) Uani 1 1 d . . . . .
H00H H 0.426818 0.650351 0.340038 0.058 Uiso 1 1 calc R U . . .
C00I C 0.7942(4) 0.8580(9) 0.5436(4) 0.0427(16) Uani 1 1 d . . . . .
H00E H 0.843979 0.921905 0.564196 0.051 Uiso 1 1 calc R U . . .
H00F H 0.807269 0.730729 0.541053 0.051 Uiso 1 1 calc R U . . .
C00J C 0.4242(4) 0.7419(9) 0.6138(4) 0.0436(16) Uani 1 1 d . . . . .
H00J H 0.431696 0.760623 0.667441 0.052 Uiso 1 1 calc R U . . .
C00K C 0.3482(4) 0.6956(9) 0.5793(4) 0.0483(18) Uani 1 1 d . . . . .
H00K H 0.305177 0.680295 0.609995 0.058 Uiso 1 1 calc R U . . .
C00L C 0.2519(4) 0.6327(10) 0.4618(5) 0.0535(19) Uani 1 1 d . . . . .
H00L H 0.207865 0.627124 0.491832 0.064 Uiso 1 1 calc R U . . .
C00M C 0.8422(4) 0.6704(11) 0.3206(4) 0.055(2) Uani 1 1 d . . . . .
H00M H 0.791873 0.707585 0.294526 0.066 Uiso 1 1 calc R U . . .
C00N C 0.3036(5) 0.6123(10) 0.3367(5) 0.0560(19) Uani 1 1 d . . . . .
H00N H 0.293922 0.592714 0.283285 0.067 Uiso 1 1 calc R U . . .
C00O C 0.8774(5) 0.5148(11) 0.3004(4) 0.057(2) Uani 1 1 d . . . . .
H00O H 0.850275 0.445569 0.260476 0.068 Uiso 1 1 calc R U . . .
C00P C 0.9535(5) 0.4546(13) 0.3380(5) 0.065(2) Uani 1 1 d . . . . .
C00Q C 0.2376(5) 0.6045(10) 0.3825(6) 0.062(2) Uani 1 1 d . . . . .
H00Q H 0.184206 0.580389 0.359381 0.075 Uiso 1 1 calc R U . . .
C00R C 0.9570(5) 0.7183(12) 0.4202(4) 0.057(2) Uani 1 1 d . . . . .
H00R H 0.983957 0.785449 0.460990 0.068 Uiso 1 1 calc R U . . .
C00S C 0.9905(5) 0.5588(13) 0.3969(5) 0.063(2) Uani 1 1 d . . . . .
H00S H 1.040772 0.520511 0.422792 0.076 Uiso 1 1 calc R U . . .
C00T C 0.9935(6) 0.2828(13) 0.3117(6) 0.094(3) Uani 1 1 d . . . . .
H00G H 1.022578 0.223610 0.356085 0.142 Uiso 1 1 calc R U . . .
H00I H 1.031761 0.312381 0.275075 0.142 Uiso 1 1 calc R U . . .
H00P H 0.951319 0.204001 0.287398 0.142 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
I001 C00A 2.119(6) . ?
S002 O004 1.442(5) . ?
S002 O003 1.433(5) . ?
S002 N005 1.641(5) . ?
S002 C00F 1.758(7) . ?
N005 C00I 1.479(8) . ?
N005 C00G 1.480(8) . ?
C006 C00D 1.426(9) . ?
C006 C00H 1.399(10) . ?
C006 C007 1.477(8) . ?
C007 C00C 1.405(8) . ?
C007 C008 1.400(9) . ?
C008 C00B 1.371(9) . ?
C008 H008 0.9300 . ?
C009 C00A 1.376(9) . ?
C009 C00B 1.409(8) . ?
C009 C00E 1.518(9) . ?
C00A C00C 1.423(9) . ?
C00B C00G 1.506(8) . ?
C00C C00J 1.432(8) . ?
C00D C00K 1.409(10) . ?
C00D C00L 1.413(10) . ?
C00E C00I 1.526(9) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00F C00R 1.387(10) . ?
C00F C00M 1.408(10) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
C00H C00N 1.384(10) . ?
C00H H00H 0.9300 . ?
C00I H00E 0.9700 . ?
C00I H00F 0.9700 . ?
C00J C00K 1.353(10) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L C00Q 1.378(12) . ?
C00L H00L 0.9300 . ?
C00M C00O 1.350(10) . ?
C00M H00M 0.9300 . ?
C00N C00Q 1.401(11) . ?
C00N H00N 0.9300 . ?
C00O C00P 1.403(11) . ?
C00O H00O 0.9300 . ?
C00P C00S 1.363(12) . ?
C00P C00T 1.522(12) . ?
C00Q H00Q 0.9300 . ?
C00R C00S 1.380(12) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00G 0.9600 . ?
C00T H00I 0.9600 . ?
C00T H00P 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
O004 S002 O003 119.9(3) . . ?
O004 S002 N005 106.2(3) . . ?
O003 S002 N005 106.1(3) . . ?
O004 S002 C00F 107.7(3) . . ?
O003 S002 C00F 108.7(3) . . ?
N005 S002 C00F 107.7(3) . . ?
C00I N005 C00G 111.6(5) . . ?
C00I N005 S002 116.7(4) . . ?
C00G N005 S002 115.8(4) . . ?
C00D C006 C00H 119.3(6) . . ?
C00D C006 C007 117.8(6) . . ?
C00H C006 C007 122.9(6) . . ?
C00C C007 C008 119.0(5) . . ?
C00C C007 C006 120.1(5) . . ?
C008 C007 C006 120.8(6) . . ?
C00B C008 C007 122.1(6) . . ?
C00B C008 H008 119.0 . . ?
C007 C008 H008 119.0 . . ?
C00A C009 C00B 118.0(6) . . ?
C00A C009 C00E 122.6(6) . . ?
C00B C009 C00E 119.3(5) . . ?
C009 C00A C00C 122.9(5) . . ?
C009 C00A I001 118.4(5) . . ?
C00C C00A I001 118.7(4) . . ?
C008 C00B C009 120.3(6) . . ?
C008 C00B C00G 117.7(5) . . ?
C009 C00B C00G 121.9(5) . . ?
C007 C00C C00A 117.7(5) . . ?
C007 C00C C00J 118.7(6) . . ?
C00A C00C C00J 123.7(6) . . ?
C00K C00D C006 119.8(6) . . ?
C00K C00D C00L 121.6(7) . . ?
C006 C00D C00L 118.6(7) . . ?
C009 C00E C00I 114.1(5) . . ?
C009 C00E H00A 108.7 . . ?
C00I C00E H00A 108.7 . . ?
C009 C00E H00B 108.7 . . ?
C00I C00E H00B 108.7 . . ?
H00A C00E H00B 107.6 . . ?
C00R C00F C00M 119.6(7) . . ?
C00R C00F S002 120.5(6) . . ?
C00M C00F S002 119.9(5) . . ?
N005 C00G C00B 111.5(5) . . ?
N005 C00G H00C 109.3 . . ?
C00B C00G H00C 109.3 . . ?
N005 C00G H00D 109.3 . . ?
C00B C00G H00D 109.3 . . ?
H00C C00G H00D 108.0 . . ?
C00N C00H C006 120.7(7) . . ?
C00N C00H H00H 119.6 . . ?
C006 C00H H00H 119.6 . . ?
N005 C00I C00E 109.0(5) . . ?
N005 C00I H00E 109.9 . . ?
C00E C00I H00E 109.9 . . ?
N005 C00I H00F 109.9 . . ?
C00E C00I H00F 109.9 . . ?
H00E C00I H00F 108.3 . . ?
C00K C00J C00C 121.6(6) . . ?
C00K C00J H00J 119.2 . . ?
C00C C00J H00J 119.2 . . ?
C00J C00K C00D 121.9(6) . . ?
C00J C00K H00K 119.1 . . ?
C00D C00K H00K 119.1 . . ?
C00Q C00L C00D 121.0(7) . . ?
C00Q C00L H00L 119.5 . . ?
C00D C00L H00L 119.5 . . ?
C00O C00M C00F 119.7(7) . . ?
C00O C00M H00M 120.2 . . ?
C00F C00M H00M 120.2 . . ?
C00H C00N C00Q 120.4(8) . . ?
C00H C00N H00N 119.8 . . ?
C00Q C00N H00N 119.8 . . ?
C00M C00O C00P 121.9(7) . . ?
C00M C00O H00O 119.1 . . ?
C00P C00O H00O 119.1 . . ?
C00S C00P C00O 117.1(8) . . ?
C00S C00P C00T 122.1(8) . . ?
C00O C00P C00T 120.8(9) . . ?
C00L C00Q C00N 119.9(7) . . ?
C00L C00Q H00Q 120.0 . . ?
C00N C00Q H00Q 120.0 . . ?
C00F C00R C00S 118.3(8) . . ?
C00F C00R H00R 120.8 . . ?
C00S C00R H00R 120.8 . . ?
C00P C00S C00R 123.3(8) . . ?
C00P C00S H00S 118.3 . . ?
C00R C00S H00S 118.3 . . ?
C00P C00T H00G 109.5 . . ?
C00P C00T H00I 109.5 . . ?
H00G C00T H00I 109.5 . . ?
C00P C00T H00P 109.5 . . ?
H00G C00T H00P 109.5 . . ?
H00I C00T H00P 109.5 . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_ms_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 2062245'
loop_
_audit_author_name
_audit_author_address
'Monisha Singha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cl N O2 S'
_chemical_formula_weight         421.92

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0989(18)
_cell_length_b                   34.797(10)
_cell_length_c                   7.6810(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.300(16)
_cell_angle_gamma                90
_cell_volume                     2066.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2147
_cell_measurement_theta_min      2.341
_cell_measurement_theta_max      26.352

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.306
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19645
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_max         26.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4223
_reflns_number_gt                2147
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1000P)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_number_reflns         4223
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

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
S001 S 0.33691(18) 0.41398(3) 0.23223(17) 0.0610(4) Uani 1 1 d . . . . .
Cl02 Cl 0.05937(15) 0.27644(4) 0.28955(19) 0.0718(4) Uani 1 1 d . . . . .
O003 O 0.1827(5) 0.40833(9) 0.0836(5) 0.0750(10) Uani 1 1 d . . . . .
O004 O 0.4717(5) 0.43782(9) 0.2078(5) 0.0785(11) Uani 1 1 d . . . . .
N005 N 0.4194(5) 0.37150(9) 0.2901(5) 0.0501(9) Uani 1 1 d . . . . .
C006 C 0.3821(5) 0.30201(11) 0.3272(5) 0.0418(9) Uani 1 1 d . . . . .
C007 C 0.5933(5) 0.18851(12) 0.3639(5) 0.0456(10) Uani 1 1 d . . . . .
C008 C 0.5226(5) 0.22733(11) 0.3491(5) 0.0438(10) Uani 1 1 d . . . . .
C009 C 0.3428(5) 0.23198(11) 0.3238(5) 0.0457(10) Uani 1 1 d . . . . .
C00A C 0.2797(5) 0.26998(12) 0.3156(5) 0.0453(10) Uani 1 1 d . . . . .
C00B C 0.5597(5) 0.29693(11) 0.3531(5) 0.0446(10) Uani 1 1 d . . . . .
C00C C 0.6258(5) 0.26036(12) 0.3640(6) 0.0490(10) Uani 1 1 d . . . . .
H00C H 0.743765 0.257322 0.381970 0.059 Uiso 1 1 calc R U . . .
C00D C 0.2351(6) 0.19878(13) 0.3108(6) 0.0547(11) Uani 1 1 d . . . . .
H00D H 0.116729 0.201898 0.289682 0.066 Uiso 1 1 calc R U . . .
C00E C 0.4826(6) 0.15679(12) 0.3582(6) 0.0520(11) Uani 1 1 d . . . . .
C00F C 0.7699(6) 0.18099(14) 0.3863(6) 0.0604(12) Uani 1 1 d . . . . .
H00F H 0.843507 0.201370 0.383948 0.073 Uiso 1 1 calc R U . . .
C00G C 0.6756(6) 0.33162(12) 0.3685(6) 0.0549(11) Uani 1 1 d . . . . .
H00A H 0.784384 0.326768 0.461643 0.066 Uiso 1 1 calc R U . . .
H00B H 0.700450 0.335287 0.253645 0.066 Uiso 1 1 calc R U . . .
C00H C 0.3022(6) 0.34159(12) 0.3173(6) 0.0545(11) Uani 1 1 d . . . . .
H00E H 0.195632 0.342331 0.217361 0.065 Uiso 1 1 calc R U . . .
H00G H 0.274095 0.346662 0.429328 0.065 Uiso 1 1 calc R U . . .
C00I C 0.3032(6) 0.16292(13) 0.3289(6) 0.0568(12) Uani 1 1 d . . . . .
H00I H 0.230801 0.141866 0.321892 0.068 Uiso 1 1 calc R U . . .
C00J C 0.5965(6) 0.36805(13) 0.4159(6) 0.0597(12) Uani 1 1 d . . . . .
H00H H 0.593113 0.366957 0.540941 0.072 Uiso 1 1 calc R U . . .
H00J H 0.665059 0.390142 0.403187 0.072 Uiso 1 1 calc R U . . .
C00K C 0.5546(7) 0.11931(13) 0.3853(6) 0.0624(13) Uani 1 1 d . . . . .
H00K H 0.482917 0.098392 0.384476 0.075 Uiso 1 1 calc R U . . .
C00L C 0.8351(7) 0.14459(15) 0.4114(7) 0.0693(14) Uani 1 1 d . . . . .
H00L H 0.952239 0.140470 0.427895 0.083 Uiso 1 1 calc R U . . .
C00M C 0.2741(7) 0.43322(13) 0.4153(7) 0.0650(13) Uani 1 1 d . . . . .
C00N C 0.7259(8) 0.11336(15) 0.4125(7) 0.0707(14) Uani 1 1 d . . . . .
H00N H 0.770937 0.088601 0.431716 0.085 Uiso 1 1 calc R U . . .
C00O C 0.3805(8) 0.45720(13) 0.5390(7) 0.0799(16) Uani 1 1 d . . . . .
H00O H 0.491426 0.462218 0.532960 0.096 Uiso 1 1 calc R U . . .
C00P C 0.1602(13) 0.46700(19) 0.6859(10) 0.110(3) Uani 1 1 d . . . . .
C00Q C 0.1102(9) 0.42545(16) 0.4287(9) 0.0914(18) Uani 1 1 d . . . . .
H00Q H 0.036197 0.409013 0.345795 0.110 Uiso 1 1 calc R U . . .
C00R C 0.3234(11) 0.47409(16) 0.6736(8) 0.101(2) Uani 1 1 d . . . . .
H00R H 0.396666 0.490532 0.757218 0.122 Uiso 1 1 calc R U . . .
C00S C 0.0580(11) 0.4423(2) 0.5660(11) 0.113(3) Uani 1 1 d . . . . .
H00S H -0.050837 0.436480 0.576278 0.136 Uiso 1 1 calc R U . . .
C00T C 0.0972(12) 0.4874(2) 0.8314(9) 0.165(4) Uani 1 1 d . . . . .
H00M H 0.052566 0.468713 0.897779 0.248 Uiso 1 1 calc R U . . .
H00P H 0.007566 0.505318 0.773650 0.248 Uiso 1 1 calc R U . . .
H00T H 0.191914 0.500868 0.913964 0.248 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
S001 O003 1.433(3) . ?
S001 O004 1.427(3) . ?
S001 N005 1.628(4) . ?
S001 C00M 1.764(5) . ?
Cl02 C00A 1.750(4) . ?
N005 C00H 1.465(5) . ?
N005 C00J 1.476(6) . ?
C006 C00A 1.377(5) . ?
C006 C00B 1.403(5) . ?
C006 C00H 1.514(5) . ?
C007 C00E 1.415(6) . ?
C007 C00F 1.413(6) . ?
C007 C008 1.458(5) . ?
C008 C00C 1.405(5) . ?
C008 C009 1.420(5) . ?
C009 C00A 1.413(5) . ?
C009 C00D 1.433(6) . ?
C00B C00C 1.373(5) . ?
C00B C00G 1.512(5) . ?
C00C H00C 0.9300 . ?
C00D C00I 1.355(6) . ?
C00D H00D 0.9300 . ?
C00E C00K 1.418(6) . ?
C00E C00I 1.418(6) . ?
C00F C00L 1.364(6) . ?
C00F H00F 0.9300 . ?
C00G C00J 1.513(6) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00H H00E 0.9700 . ?
C00H H00G 0.9700 . ?
C00I H00I 0.9300 . ?
C00J H00H 0.9700 . ?
C00J H00J 0.9700 . ?
C00K C00N 1.356(7) . ?
C00K H00K 0.9300 . ?
C00L C00N 1.403(7) . ?
C00L H00L 0.9300 . ?
C00M C00Q 1.389(7) . ?
C00M C00O 1.361(7) . ?
C00N H00N 0.9300 . ?
C00O C00R 1.383(8) . ?
C00O H00O 0.9300 . ?
C00P C00R 1.375(9) . ?
C00P C00S 1.348(10) . ?
C00P C00T 1.534(9) . ?
C00Q C00S 1.378(9) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00M 0.9603 . ?
C00T H00P 0.9603 . ?
C00T H00T 0.9603 . ?

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
O003 S001 O004 119.6(2) . . ?
O003 S001 N005 106.42(19) . . ?
O004 S001 N005 107.2(2) . . ?
O003 S001 C00M 107.3(3) . . ?
O004 S001 C00M 107.3(2) . . ?
N005 S001 C00M 108.6(2) . . ?
C00H N005 C00J 113.2(3) . . ?
C00H N005 S001 116.9(3) . . ?
C00J N005 S001 119.5(3) . . ?
C00A C006 C00B 118.7(4) . . ?
C00A C006 C00H 119.5(4) . . ?
C00B C006 C00H 121.8(4) . . ?
C00E C007 C00F 117.9(4) . . ?
C00E C007 C008 119.3(4) . . ?
C00F C007 C008 122.7(4) . . ?
C00C C008 C009 118.6(4) . . ?
C00C C008 C007 122.8(4) . . ?
C009 C008 C007 118.6(4) . . ?
C00A C009 C008 117.1(4) . . ?
C00A C009 C00D 123.1(4) . . ?
C008 C009 C00D 119.7(4) . . ?
C006 C00A C009 123.5(4) . . ?
C006 C00A Cl02 118.6(3) . . ?
C009 C00A Cl02 118.0(3) . . ?
C00C C00B C006 119.3(4) . . ?
C00C C00B C00G 120.9(4) . . ?
C006 C00B C00G 119.8(4) . . ?
C00B C00C C008 122.8(4) . . ?
C00B C00C H00C 118.6 . . ?
C008 C00C H00C 118.6 . . ?
C00I C00D C009 121.0(4) . . ?
C00I C00D H00D 119.5 . . ?
C009 C00D H00D 119.5 . . ?
C007 C00E C00K 118.9(4) . . ?
C007 C00E C00I 119.8(4) . . ?
C00K C00E C00I 121.3(4) . . ?
C00L C00F C007 121.6(5) . . ?
C00L C00F H00F 119.2 . . ?
C007 C00F H00F 119.2 . . ?
C00J C00G C00B 113.0(4) . . ?
C00J C00G H00A 109.0 . . ?
C00B C00G H00A 109.0 . . ?
C00J C00G H00B 109.0 . . ?
C00B C00G H00B 109.0 . . ?
H00A C00G H00B 107.8 . . ?
N005 C00H C006 111.6(3) . . ?
N005 C00H H00E 109.3 . . ?
C006 C00H H00E 109.3 . . ?
N005 C00H H00G 109.3 . . ?
C006 C00H H00G 109.3 . . ?
H00E C00H H00G 108.0 . . ?
C00D C00I C00E 121.4(4) . . ?
C00D C00I H00I 119.3 . . ?
C00E C00I H00I 119.3 . . ?
N005 C00J C00G 108.0(3) . . ?
N005 C00J H00H 110.1 . . ?
C00G C00J H00H 110.1 . . ?
N005 C00J H00J 110.1 . . ?
C00G C00J H00J 110.1 . . ?
H00H C00J H00J 108.4 . . ?
C00N C00K C00E 121.4(5) . . ?
C00N C00K H00K 119.3 . . ?
C00E C00K H00K 119.3 . . ?
C00F C00L C00N 120.1(5) . . ?
C00F C00L H00L 119.9 . . ?
C00N C00L H00L 119.9 . . ?
C00Q C00M C00O 119.2(5) . . ?
C00Q C00M S001 119.6(4) . . ?
C00O C00M S001 121.1(4) . . ?
C00K C00N C00L 119.9(5) . . ?
C00K C00N H00N 120.0 . . ?
C00L C00N H00N 120.0 . . ?
C00M C00O C00R 120.0(6) . . ?
C00M C00O H00O 120.0 . . ?
C00R C00O H00O 120.0 . . ?
C00R C00P C00S 118.4(6) . . ?
C00R C00P C00T 120.1(9) . . ?
C00S C00P C00T 121.5(9) . . ?
C00M C00Q C00S 119.4(7) . . ?
C00M C00Q H00Q 120.3 . . ?
C00S C00Q H00Q 120.3 . . ?
C00P C00R C00O 121.1(7) . . ?
C00P C00R H00R 119.4 . . ?
C00O C00R H00R 119.5 . . ?
C00P C00S C00Q 121.8(7) . . ?
C00P C00S H00S 119.1 . . ?
C00Q C00S H00S 119.1 . . ?
C00P C00T H00M 109.6 . . ?
C00P C00T H00P 109.5 . . ?
H00M C00T H00P 109.4 . . ?
C00P C00T H00T 109.4 . . ?
H00M C00T H00T 109.4 . . ?
H00P C00T H00T 109.4 . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.053

