# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_rc_32_reduced1_a
_database_code_depnum_ccdc_archive 'CCDC 2259733'
loop_
_audit_author_name
_audit_author_address
'Kishorkumar Sindogi'
;Indian Institute of Science
India
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H25 N O3 S Se'
_chemical_formula_weight         510.49

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'
Se Se -0.0929 2.2259 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.879(6)
_cell_length_b                   8.126(3)
_cell_length_c                   19.752(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.543(12)
_cell_angle_gamma                90
_cell_volume                     2355.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8782
_cell_measurement_theta_min      2.7108
_cell_measurement_theta_max      21.6833

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.711
_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      293(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57675
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_full        25.243
_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             5224
_reflns_number_gt                3971
_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-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+4.7670P] 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         5224
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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 0.56856(9) -0.09020(15) 0.63026(8) 0.0578(4) Uani 1 1 d . . . . .
O1 O 0.3921(4) 0.1747(5) 0.7728(2) 0.0802(13) Uani 1 1 d . . . . .
N1 N 0.3727(3) 0.4453(5) 0.7373(2) 0.0502(10) Uani 1 1 d . . . . .
Se1 Se 0.35973(4) 0.65554(6) 0.51287(3) 0.0562(2) Uani 1 1 d . . . . .
O2 O 0.5437(3) -0.1638(6) 0.6912(3) 0.1067(19) Uani 1 1 d . . . . .
O3 O 0.5576(3) -0.1831(6) 0.5693(3) 0.112(2) Uani 1 1 d . . . . .
C1 C 0.2470(3) 0.5591(6) 0.4709(2) 0.0482(11) Uani 1 1 d . . . . .
C2 C 0.1668(4) 0.6161(8) 0.4884(4) 0.0768(19) Uani 1 1 d . . . . .
H2 H 0.167791 0.689991 0.524456 0.092 Uiso 1 1 calc R U . . .
C3 C 0.0846(5) 0.5625(12) 0.4517(6) 0.108(3) Uani 1 1 d . . . . .
H3 H 0.030217 0.603322 0.462341 0.130 Uiso 1 1 calc R U . . .
C4 C 0.0825(6) 0.4488(12) 0.3993(5) 0.107(3) Uani 1 1 d . . . . .
H4 H 0.027185 0.413527 0.374488 0.129 Uiso 1 1 calc R U . . .
C5 C 0.1623(6) 0.3897(10) 0.3847(4) 0.092(2) Uani 1 1 d . . . . .
H5 H 0.161705 0.311329 0.350331 0.110 Uiso 1 1 calc R U . . .
C6 C 0.2434(4) 0.4439(7) 0.4198(3) 0.0657(15) Uani 1 1 d . . . . .
H6 H 0.297326 0.401943 0.408845 0.079 Uiso 1 1 calc R U . . .
C7 C 0.4192(3) 0.4632(6) 0.5593(2) 0.0489(11) Uani 1 1 d . . . . .
H7A H 0.417274 0.373927 0.526514 0.059 Uiso 1 1 calc R U . . .
H7B H 0.482753 0.489132 0.575700 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3758(3) 0.4064(6) 0.6192(2) 0.0434(10) Uani 1 1 d . . . . .
H8 H 0.312394 0.377895 0.601109 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3745(4) 0.5363(6) 0.6744(2) 0.0520(12) Uani 1 1 d . . . . .
H9A H 0.428420 0.605133 0.678580 0.062 Uiso 1 1 calc R U . . .
H9B H 0.320949 0.605533 0.663573 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3919(4) 0.2817(6) 0.7294(3) 0.0523(12) Uani 1 1 d . . . . .
C11 C 0.4187(3) 0.2582(5) 0.6599(2) 0.0447(11) Uani 1 1 d . . . . .
C12 C 0.3658(3) 0.5275(6) 0.7993(2) 0.0506(12) Uani 1 1 d . . . . .
C13 C 0.3647(4) 0.6969(7) 0.8009(3) 0.0643(15) Uani 1 1 d . . . . .
H13 H 0.366915 0.755708 0.760798 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3605(4) 0.7808(8) 0.8610(3) 0.0724(17) Uani 1 1 d . . . . .
H14 H 0.359803 0.895240 0.861079 0.087 Uiso 1 1 calc R U . . .
C15 C 0.3574(5) 0.6971(9) 0.9199(4) 0.084(2) Uani 1 1 d . . . . .
H15 H 0.354815 0.752804 0.960711 0.101 Uiso 1 1 calc R U . . .
C16 C 0.3580(8) 0.5328(11) 0.9181(4) 0.128(4) Uani 1 1 d . . . . .
H16 H 0.355916 0.474518 0.958346 0.154 Uiso 1 1 calc R U . . .
C17 C 0.3616(7) 0.4474(9) 0.8588(3) 0.106(3) Uani 1 1 d . . . . .
H17 H 0.361112 0.332940 0.859375 0.128 Uiso 1 1 calc R U . . .
C18 C 0.4056(3) 0.0873(6) 0.6265(3) 0.0544(13) Uani 1 1 d . . . . .
H18A H 0.361217 0.084993 0.584530 0.065 Uiso 1 1 calc R U . . .
H18B H 0.393679 0.000907 0.657711 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5240(3) 0.2322(6) 0.6662(3) 0.0509(12) Uani 1 1 d . . . . .
H19A H 0.555787 0.325133 0.650258 0.061 Uiso 1 1 calc R U . . .
H19B H 0.553362 0.196850 0.711347 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5054(3) 0.0934(6) 0.6143(3) 0.0529(12) Uani 1 1 d . . . . .
H20 H 0.508302 0.134075 0.568022 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6828(3) -0.0283(6) 0.6513(3) 0.0477(11) Uani 1 1 d . . . . .
C22 C 0.7213(4) -0.0122(7) 0.7195(3) 0.0630(14) Uani 1 1 d . . . . .
H22 H 0.687532 -0.036107 0.753867 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8106(5) 0.0400(8) 0.7360(4) 0.0775(18) Uani 1 1 d . . . . .
H23 H 0.837096 0.052252 0.781819 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8595(5) 0.0731(9) 0.6858(5) 0.087(2) Uani 1 1 d . . . . .
H24 H 0.919354 0.109503 0.697319 0.105 Uiso 1 1 calc R U . . .
C25 C 0.8219(5) 0.0538(10) 0.6184(4) 0.094(2) Uani 1 1 d . . . . .
H25 H 0.856993 0.073409 0.584404 0.112 Uiso 1 1 calc R U . . .
C26 C 0.7327(4) 0.0056(8) 0.6004(3) 0.0708(16) Uani 1 1 d . . . . .
H26 H 0.706511 -0.003955 0.554445 0.085 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
S1 O3 1.408(5) . ?
S1 O2 1.445(5) . ?
S1 C21 1.755(5) . ?
S1 C20 1.763(5) . ?
O1 C10 1.221(6) . ?
N1 C10 1.374(6) . ?
N1 C12 1.413(6) . ?
N1 C9 1.451(6) . ?
Se1 C1 1.911(5) . ?
Se1 C7 1.949(5) . ?
C1 C6 1.373(7) . ?
C1 C2 1.377(7) . ?
C2 C3 1.385(11) . ?
C3 C4 1.383(12) . ?
C4 C5 1.356(12) . ?
C5 C6 1.360(9) . ?
C7 C8 1.510(7) . ?
C8 C9 1.520(6) . ?
C8 C11 1.528(6) . ?
C10 C11 1.503(7) . ?
C11 C18 1.537(7) . ?
C11 C19 1.565(7) . ?
C12 C17 1.354(8) . ?
C12 C13 1.377(7) . ?
C13 C14 1.379(8) . ?
C14 C15 1.356(9) . ?
C15 C16 1.336(10) . ?
C16 C17 1.371(9) . ?
C18 C20 1.544(7) . ?
C19 C20 1.518(7) . ?
C21 C26 1.373(8) . ?
C21 C22 1.380(7) . ?
C22 C23 1.381(8) . ?
C23 C24 1.351(10) . ?
C24 C25 1.366(10) . ?
C25 C26 1.373(9) . ?

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
O3 S1 O2 118.7(4) . . ?
O3 S1 C21 109.0(3) . . ?
O2 S1 C21 107.1(3) . . ?
O3 S1 C20 108.6(3) . . ?
O2 S1 C20 107.2(3) . . ?
C21 S1 C20 105.4(2) . . ?
C10 N1 C12 127.1(4) . . ?
C10 N1 C9 111.2(4) . . ?
C12 N1 C9 121.0(4) . . ?
C1 Se1 C7 99.9(2) . . ?
C6 C1 C2 118.9(6) . . ?
C6 C1 Se1 121.6(4) . . ?
C2 C1 Se1 119.3(5) . . ?
C1 C2 C3 119.4(7) . . ?
C4 C3 C2 120.7(7) . . ?
C5 C4 C3 118.9(8) . . ?
C4 C5 C6 120.8(8) . . ?
C5 C6 C1 121.3(6) . . ?
C8 C7 Se1 113.2(3) . . ?
C7 C8 C9 114.0(4) . . ?
C7 C8 C11 117.3(4) . . ?
C9 C8 C11 102.9(4) . . ?
N1 C9 C8 105.4(4) . . ?
O1 C10 N1 125.8(5) . . ?
O1 C10 C11 125.5(5) . . ?
N1 C10 C11 108.6(4) . . ?
C10 C11 C8 103.3(4) . . ?
C10 C11 C18 118.2(4) . . ?
C8 C11 C18 118.3(4) . . ?
C10 C11 C19 111.0(4) . . ?
C8 C11 C19 118.2(4) . . ?
C18 C11 C19 88.1(3) . . ?
C17 C12 C13 117.3(5) . . ?
C17 C12 N1 123.0(5) . . ?
C13 C12 N1 119.7(5) . . ?
C12 C13 C14 121.1(6) . . ?
C15 C14 C13 120.3(6) . . ?
C16 C15 C14 118.5(6) . . ?
C15 C16 C17 122.1(7) . . ?
C12 C17 C16 120.8(7) . . ?
C11 C18 C20 88.9(4) . . ?
C20 C19 C11 88.8(4) . . ?
C19 C20 C18 89.5(4) . . ?
C19 C20 S1 118.5(4) . . ?
C18 C20 S1 116.3(4) . . ?
C26 C21 C22 120.5(5) . . ?
C26 C21 S1 120.3(4) . . ?
C22 C21 S1 119.1(4) . . ?
C21 C22 C23 119.2(6) . . ?
C24 C23 C22 120.1(6) . . ?
C23 C24 C25 120.6(7) . . ?
C24 C25 C26 120.5(7) . . ?
C21 C26 C25 119.0(6) . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.070


loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
rc_32_reduced1_a.bodd
;

!ATOM S1!

!ATOM O1!
!INVARIOMNAME O2c[1c1c]_0!
BEDE O1 C10 0.714 20.329 30.186 40.559
LONE O1 9 20.833 30.323 40.559 0.444  98.31

!ATOM N1!
!INVARIOMNAME N2c@6c1c_0!
BEDE N1 C10 0.674 20.617 30.218 40.562
BEDE N1 C12 0.774 20.378 30.304 40.567
BEDE N1 C9 0.765 20.521 30.342 40.567
LONE N1 6 20.722 30.339 40.567 0.459

!ATOM SE1!

!ATOM O2!
!INVARIOMNAME O2s[2o1c1c]_0!
BEDE O2 S1 0.604 20.393 30.167 40.584
LONE O2 9 20.814 30.309 40.584 0.318 177.27

!ATOM O3!
!INVARIOMNAME O2s[2s1o1o]_0!
BEDE O3 S1 0.600 20.533 30.182 40.553
LONE O3 9 21.107 30.326 40.553 0.332 147.46

!ATOM C1!

!ATOM C2!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C2 C1 0.785 20.409 30.078 40.405
BEDE C2 C3 0.888 20.590 30.108 40.405
BEDE C2 H2 0.310 20.788 30.319 40.405

!ATOM H2!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H2 C2 0.493 20.455 30.341 40.558

!ATOM C3!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C3 H3 0.330 20.652 30.426 40.456
BEDE C3 C2 0.923 20.597 30.119 40.456
BEDE C3 C4 0.920 20.597 30.119 40.456

!ATOM H3!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H3 C3 0.493 20.455 30.341 40.558

!ATOM C4!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C4 H4 0.330 20.652 30.426 40.456
BEDE C4 C3 0.920 20.597 30.119 40.456
BEDE C4 C5 0.900 20.597 30.119 40.456

!ATOM H4!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H4 C4 0.493 20.455 30.341 40.558

!ATOM C5!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C5 H5 0.330 20.652 30.426 40.456
BEDE C5 C4 0.900 20.597 30.119 40.456
BEDE C5 C6 0.908 20.597 30.119 40.456

!ATOM H5!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H5 C5 0.493 20.455 30.341 40.558

!ATOM C6!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C6 C1 0.780 20.409 30.078 40.405
BEDE C6 C5 0.873 20.590 30.108 40.405
BEDE C6 H6 0.310 20.788 30.319 40.405

!ATOM H6!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H6 C6 0.493 20.455 30.341 40.558

!ATOM C7!

!ATOM H7A!
!INVARIOMNAME H1c[1f1f1c]&C1f1f1c1h_0!
BEDE H7A C7 0.375 20.466 30.229 40.529

!ATOM H7B!
!INVARIOMNAME H1c[1f1f1c]&C1f1f1c1h_0!
BEDE H7B C7 0.375 20.466 30.229 40.529

!ATOM C8!
!INVARIOMNAME 3-C#3c[#3c1c1c]#3c[#3c1c1c]1c1h_0!
BEDE C8 H8 0.357 20.767 30.347 40.565
BEDE C8 C7 1.072 20.463 30.265 40.565
BEDE C8 C9 0.787 20.503 30.386 40.565
BEDE C8 C11 0.792 20.503 30.386 40.565

!ATOM H8!
!INVARIOMNAME H1c[@5c1c1c]&C@5c1c1c1h_0!
BEDE H8 C8 0.356 20.456 30.306 40.570

!ATOM C9!
!INVARIOMNAME C1n1c1h1h_0!
BEDE C9 H9A 0.343 20.708 30.435 40.576
BEDE C9 H9B 0.343 20.708 30.435 40.576
BEDE C9 N1 1.026 20.488 30.461 40.576
BEDE C9 C8 0.855 20.517 30.317 40.576

!ATOM H9A!
!INVARIOMNAME H1c[1n1c1h]&C1n1c1h1h_0!
BEDE H9A C9 0.476 20.559 30.346 40.576

!ATOM H9B!
!INVARIOMNAME H1c[1n1c1h]&C1n1c1h1h_0!
BEDE H9B C9 0.476 20.559 30.346 40.576

!ATOM C10!
!INVARIOMNAME 4-C2o#4n[#4c1c]#4c[#4c1h1h]_0!
BEDE C10 C11 1.116 20.388 30.340 40.554
BEDE C10 N1 0.923 20.314 30.445 40.554
BEDE C10 O1 0.694 21.224 30.356 40.554

!ATOM C11!
!INVARIOMNAME C1c1c1c1c_0!
BEDE C11 C8 0.638 20.471 30.349 40.560
BEDE C11 C10 0.629 20.471 30.349 40.560
BEDE C11 C18 0.642 20.471 30.349 40.560
BEDE C11 C19 0.653 20.471 30.349 40.560

!ATOM C12!
!INVARIOMNAME 6-C#6c[#6c1c]#6c[#6c1c]1n_0!
BEDE C12 N1 0.706 20.516 30.451 40.576
BEDE C12 C13 0.670 20.747 30.250 40.576
BEDE C12 C17 0.658 20.747 30.250 40.576

!ATOM C13!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C13 C12 0.781 20.409 30.078 40.405
BEDE C13 C14 0.886 20.590 30.108 40.405
BEDE C13 H13 0.310 20.788 30.319 40.405

!ATOM H13!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H13 C13 0.493 20.455 30.341 40.558

!ATOM C14!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C14 H14 0.330 20.652 30.426 40.456
BEDE C14 C13 0.921 20.597 30.119 40.456
BEDE C14 C15 0.902 20.597 30.119 40.456

!ATOM H14!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H14 C14 0.493 20.455 30.341 40.558

!ATOM C15!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C15 H15 0.330 20.652 30.426 40.456
BEDE C15 C14 0.902 20.597 30.119 40.456
BEDE C15 C16 0.890 20.597 30.119 40.456

!ATOM H15!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H15 C15 0.493 20.455 30.341 40.558

!ATOM C16!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C16 H16 0.330 20.652 30.426 40.456
BEDE C16 C15 0.890 20.597 30.119 40.456
BEDE C16 C17 0.914 20.597 30.119 40.456

!ATOM H16!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H16 C16 0.493 20.455 30.341 40.558

!ATOM C17!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C17 C12 0.767 20.409 30.078 40.405
BEDE C17 C16 0.880 20.590 30.108 40.405
BEDE C17 H17 0.310 20.788 30.319 40.405

!ATOM H17!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H17 C17 0.493 20.455 30.341 40.558

!ATOM C18!
!INVARIOMNAME C1c1c1h1h_0!
BEDE C18 H18A 0.326 20.709 30.398 40.568
BEDE C18 H18B 0.326 20.709 30.398 40.568
BEDE C18 C11 0.701 20.523 30.369 40.568
BEDE C18 C20 0.704 20.523 30.369 40.568

!ATOM H18A!
!INVARIOMNAME H1c[1c1c1h]&C1c1c1h1h_0!
BEDE H18A C18 0.532 20.409 30.382 40.568

!ATOM H18B!
!INVARIOMNAME H1c[1c1c1h]&C1c1c1h1h_0!
BEDE H18B C18 0.532 20.409 30.382 40.568

!ATOM C19!
!INVARIOMNAME C1c1c1h1h_0!
BEDE C19 H19A 0.326 20.709 30.398 40.568
BEDE C19 H19B 0.326 20.709 30.398 40.568
BEDE C19 C11 0.713 20.523 30.369 40.568
BEDE C19 C20 0.692 20.523 30.369 40.568

!ATOM H19A!
!INVARIOMNAME H1c[1c1c1h]&C1c1c1h1h_0!
BEDE H19A C19 0.532 20.409 30.382 40.568

!ATOM H19B!
!INVARIOMNAME H1c[1c1c1h]&C1c1c1h1h_0!
BEDE H19B C19 0.532 20.409 30.382 40.568

!ATOM C20!
!INVARIOMNAME C1s[1c]1c1c1h_0!
BEDE C20 H20 0.325 20.695 30.408 40.572
BEDE C20 S1 0.957 20.681 30.368 40.572
BEDE C20 C18 1.157 20.449 30.344 40.572
BEDE C20 C19 1.137 20.449 30.344 40.572

!ATOM H20!
!INVARIOMNAME H@3c&3-C#3c[#3c@6n1h]#3c[#3c1h1h]1br1h_0!
BEDE H20 C20 0.490 20.314 30.091 40.470

!ATOM C21!
!INVARIOMNAME 6-C#6c[#6c1c]#6c[#6c1c]1s[2o2o1c]_0!
BEDE C21 S1 1.015 20.611 30.239 40.593
BEDE C21 C22 0.864 20.560 30.292 40.593
BEDE C21 C26 0.859 20.560 30.292 40.593

!ATOM C22!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C22 C21 0.783 20.409 30.078 40.405
BEDE C22 C23 0.887 20.590 30.108 40.405
BEDE C22 H22 0.310 20.788 30.319 40.405

!ATOM H22!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H22 C22 0.493 20.455 30.341 40.558

!ATOM C23!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C23 H23 0.330 20.652 30.426 40.456
BEDE C23 C22 0.922 20.597 30.119 40.456
BEDE C23 C24 0.899 20.597 30.119 40.456

!ATOM H23!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H23 C23 0.493 20.455 30.341 40.558

!ATOM C24!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C24 H24 0.330 20.652 30.426 40.456
BEDE C24 C23 0.899 20.597 30.119 40.456
BEDE C24 C25 0.910 20.597 30.119 40.456

!ATOM H24!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H24 C24 0.493 20.455 30.341 40.558

!ATOM C25!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C25 H25 0.330 20.652 30.426 40.456
BEDE C25 C24 0.910 20.597 30.119 40.456
BEDE C25 C26 0.916 20.597 30.119 40.456

!ATOM H25!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H25 C25 0.493 20.455 30.341 40.558

!ATOM C26!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C26 C21 0.778 20.409 30.078 40.405
BEDE C26 C25 0.881 20.590 30.108 40.405
BEDE C26 H26 0.310 20.788 30.319 40.405

!ATOM H26!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H26 C26 0.493 20.455 30.341 40.558
;
91538
####################################################################### 
# 
# 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_TS_KD_01B_Reduced1_a
_database_code_depnum_ccdc_archive 'CCDC 2292233'
loop_
_audit_author_name
_audit_author_address
'Kishorkumar Sindogi'
;Indian Institute of Science Bangalore
India
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cl N O3 S'
_chemical_formula_sum            'C26 H24 Cl N O3 S'
_chemical_formula_weight         465.97

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   6.1782(2)
_cell_length_b                   11.4363(4)
_cell_length_c                   31.3637(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2216.03(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      24.14

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.296
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97219
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.150
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4064
_reflns_number_gt                3916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0453P)²+2.8980P] 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 1479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4064
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
Cl1 Cl -0.2389(2) 0.14636(11) 0.55725(4) 0.0345(3) Uani 1 1 d . . . . .
S1 S 0.59241(19) 0.78455(10) 0.77319(3) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.7487(7) 0.8653(3) 0.75605(11) 0.0364(9) Uani 1 1 d . . . . .
O2 O 0.4167(6) 0.8301(3) 0.79856(11) 0.0313(8) Uani 1 1 d . . . . .
O3 O 0.6661(5) 0.8327(3) 0.61931(10) 0.0246(8) Uani 1 1 d . . . . .
N1 N 0.3343(5) 0.7674(3) 0.59404(11) 0.0160(8) Uani 1 1 d . . . . .
C1 C 0.7309(8) 0.6774(4) 0.80329(14) 0.0188(9) Uani 1 1 d . . . . .
C2 C 0.9317(8) 0.6373(5) 0.78971(16) 0.0298(11) Uani 1 1 d . . . . .
H2 H 0.994150 0.665729 0.764055 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0382(8) 0.5556(5) 0.81409(17) 0.0310(12) Uani 1 1 d . . . . .
H3 H 1.174280 0.526313 0.804852 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9503(8) 0.5156(4) 0.85176(17) 0.0271(11) Uani 1 1 d . . . . .
H4 H 1.027451 0.460718 0.868663 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7497(9) 0.5555(4) 0.86496(15) 0.0258(10) Uani 1 1 d . . . . .
H5 H 0.689189 0.527772 0.890907 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6371(7) 0.6357(4) 0.84041(14) 0.0206(10) Uani 1 1 d . . . . .
H6 H 0.497580 0.661712 0.848902 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4724(7) 0.7059(4) 0.73037(14) 0.0219(10) Uani 1 1 d . . . . .
H7 H 0.380969 0.640031 0.741123 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3442(7) 0.7843(4) 0.69891(13) 0.0201(9) Uani 1 1 d . . . . .
H8A H 0.394198 0.866549 0.698078 0.024 Uiso 1 1 calc R U . . .
H8B H 0.185190 0.779825 0.702363 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4346(7) 0.7071(4) 0.66198(13) 0.0189(9) Uani 1 1 d . . . . .
C10 C 0.6169(7) 0.6662(4) 0.69274(13) 0.0208(10) Uani 1 1 d . . . . .
H10A H 0.644468 0.580932 0.691995 0.025 Uiso 1 1 calc R U . . .
H10B H 0.753269 0.710982 0.689961 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2706(8) 0.6184(4) 0.64481(14) 0.0181(9) Uani 1 1 d . . . . .
H11 H 0.163764 0.597093 0.667473 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1602(7) 0.6902(4) 0.60967(14) 0.0170(9) Uani 1 1 d . . . . .
H12A H 0.105786 0.638918 0.586598 0.020 Uiso 1 1 calc R U . . .
H12B H 0.038122 0.736301 0.621293 0.020 Uiso 1 1 calc R U . . .
C13 C 0.4986(6) 0.7769(4) 0.62311(14) 0.0171(9) Uani 1 1 d . . . . .
C14 C 0.3786(7) 0.5089(4) 0.62711(15) 0.0221(10) Uani 1 1 d . . . . .
H14A H 0.463767 0.471673 0.650142 0.027 Uiso 1 1 calc R U . . .
H14B H 0.480860 0.532254 0.604355 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2212(8) 0.4189(4) 0.60900(15) 0.0210(10) Uani 1 1 d . . . . .
C16 C 0.2713(8) 0.3571(4) 0.57251(15) 0.0257(10) Uani 1 1 d . . . . .
H16 H 0.403203 0.373126 0.558094 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1344(8) 0.2725(4) 0.55646(16) 0.0278(11) Uani 1 1 d . . . . .
H17 H 0.172501 0.229232 0.531717 0.033 Uiso 1 1 calc R U . . .
C18 C -0.0578(8) 0.2523(4) 0.57700(15) 0.0237(10) Uani 1 1 d . . . . .
C19 C -0.1158(8) 0.3115(4) 0.61352(16) 0.0265(11) Uani 1 1 d . . . . .
H19 H -0.249740 0.296173 0.627284 0.032 Uiso 1 1 calc R U . . .
C20 C 0.0267(8) 0.3942(4) 0.62963(16) 0.0270(11) Uani 1 1 d . . . . .
H20 H -0.008843 0.434598 0.655146 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3111(6) 0.8329(4) 0.55570(13) 0.0144(9) Uani 1 1 d . . . . .
C22 C 0.1099(7) 0.8355(4) 0.53552(14) 0.0195(9) Uani 1 1 d . . . . .
H22 H -0.009044 0.793945 0.547265 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0845(8) 0.8995(4) 0.49805(16) 0.0266(11) Uani 1 1 d . . . . .
H23 H -0.052605 0.901395 0.484354 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2560(9) 0.9601(4) 0.48062(14) 0.0245(10) Uani 1 1 d . . . . .
H24 H 0.237929 1.003165 0.454968 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4546(8) 0.9573(4) 0.50092(15) 0.0231(10) Uani 1 1 d . . . . .
H25 H 0.572858 0.999655 0.489231 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4835(7) 0.8935(4) 0.53822(14) 0.0199(10) Uani 1 1 d . . . . .
H26 H 0.621287 0.891484 0.551661 0.024 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
Cl1 C18 1.761(5) . ?
S1 O1 1.441(4) . ?
S1 O2 1.443(4) . ?
S1 C1 1.768(5) . ?
S1 C7 1.778(5) . ?
O3 C13 1.222(5) . ?
N1 C13 1.368(5) . ?
N1 C21 1.424(5) . ?
N1 C12 1.475(5) . ?
C1 C6 1.385(6) . ?
C1 C2 1.389(7) . ?
C2 C3 1.375(7) . ?
C3 C4 1.378(8) . ?
C4 C5 1.384(7) . ?
C5 C6 1.385(7) . ?
C7 C10 1.548(6) . ?
C7 C8 1.551(6) . ?
C8 C9 1.560(6) . ?
C9 C13 1.510(6) . ?
C9 C11 1.532(6) . ?
C9 C10 1.555(6) . ?
C11 C14 1.524(6) . ?
C11 C12 1.534(6) . ?
C14 C15 1.526(6) . ?
C15 C16 1.380(7) . ?
C15 C20 1.394(7) . ?
C16 C17 1.380(7) . ?
C17 C18 1.370(7) . ?
C18 C19 1.378(7) . ?
C19 C20 1.387(7) . ?
C21 C26 1.384(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.379(7) . ?
C24 C25 1.383(7) . ?
C25 C26 1.390(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
O1 S1 O2 118.6(2) . . ?
O1 S1 C1 108.6(2) . . ?
O2 S1 C1 108.6(2) . . ?
O1 S1 C7 108.8(2) . . ?
O2 S1 C7 106.6(2) . . ?
C1 S1 C7 104.7(2) . . ?
C13 N1 C21 126.5(4) . . ?
C13 N1 C12 111.5(3) . . ?
C21 N1 C12 121.5(3) . . ?
C6 C1 C2 121.1(4) . . ?
C6 C1 S1 119.0(4) . . ?
C2 C1 S1 119.8(4) . . ?
C3 C2 C1 118.8(5) . . ?
C2 C3 C4 120.9(5) . . ?
C3 C4 C5 120.0(5) . . ?
C4 C5 C6 120.1(5) . . ?
C5 C6 C1 119.0(5) . . ?
C10 C7 C8 88.8(3) . . ?
C10 C7 S1 118.9(3) . . ?
C8 C7 S1 113.6(3) . . ?
C7 C8 C9 87.8(3) . . ?
C13 C9 C11 103.9(3) . . ?
C13 C9 C10 118.1(4) . . ?
C11 C9 C10 119.9(4) . . ?
C13 C9 C8 113.2(4) . . ?
C11 C9 C8 113.5(4) . . ?
C10 C9 C8 88.2(3) . . ?
C7 C10 C9 88.1(3) . . ?
C14 C11 C9 112.5(4) . . ?
C14 C11 C12 111.9(4) . . ?
C9 C11 C12 101.1(3) . . ?
N1 C12 C11 103.6(3) . . ?
O3 C13 N1 127.2(4) . . ?
O3 C13 C9 125.2(4) . . ?
N1 C13 C9 107.6(3) . . ?
C11 C14 C15 114.3(4) . . ?
C16 C15 C20 118.3(4) . . ?
C16 C15 C14 120.8(4) . . ?
C20 C15 C14 120.9(4) . . ?
C17 C16 C15 121.6(5) . . ?
C18 C17 C16 118.5(4) . . ?
C17 C18 C19 122.2(4) . . ?
C17 C18 Cl1 120.1(4) . . ?
C19 C18 Cl1 117.7(4) . . ?
C18 C19 C20 118.2(5) . . ?
C19 C20 C15 121.1(5) . . ?
C26 C21 C22 119.7(4) . . ?
C26 C21 N1 121.4(4) . . ?
C22 C21 N1 119.0(4) . . ?
C23 C22 C21 119.6(4) . . ?
C24 C23 C22 120.8(5) . . ?
C23 C24 C25 119.2(4) . . ?
C24 C25 C26 120.9(4) . . ?
C21 C26 C25 119.8(4) . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.058

