# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_1077_satya
_database_code_depnum_ccdc_archive 'CCDC 2167118'
loop_
_audit_author_name
_audit_author_address
'Tanmay Chatterjee'
;Birla Institute of Technology and Science, Pilani, Hyderabad Campus
India
;
_audit_update_record             
;
2022-06-11 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.4(C27 H22 Cl N O2 S Se)'
_chemical_formula_sum            'C10.80 H8.80 Cl0.40 N0.40 O0.80 S0.40 Se0.40'
_chemical_formula_weight         215.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.9543(2)
_cell_length_b                   8.33090(10)
_cell_length_c                   24.4205(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.103(2)
_cell_angle_gamma                90
_cell_volume                     2377.98(6)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    8198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.4200
_cell_measurement_theta_min      5.5940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.843
_diffrn_reflns_theta_min         4.547
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -45.00   0.50    1.11    --    0.00 -57.00 120.00   88
  2  ω    -12.00  20.00   0.50    1.11    --    0.00  37.00-150.00   64
  3  ω     -9.00  16.00   0.50    1.11    --    0.00 -37.00   0.00   50
  4  ω    -31.00  23.00   0.50    1.11    --    0.00 -57.00 120.00  108
  5  ω    -21.00  13.00   0.50    1.11    --    0.00 -37.00-150.00   68
  6  ω    -88.00 -52.00   0.50    1.11    --    0.00 -37.00-150.00   72
  7  ω     36.00 134.00   0.50    4.44    --  107.20 -82.00 120.00  196
  8  ω    155.00 195.00   0.50    4.44    --  107.20  30.00 -90.00   80
  9  ω     23.00 120.00   0.50    4.44    --  107.20 -61.00 120.00  194
 10  ω     88.00 128.00   0.50    4.44    --  107.20  30.00 -90.00   80
 11  ω     98.00 127.00   0.50    4.44    --  107.20 -82.00-180.00   58
 12  ω     33.00  88.00   0.50    4.44    --  107.20 -61.00 -30.00  110
 13  ω    104.00 130.00   0.50    4.44    --  107.20 -61.00 -30.00   52
 14  ω     33.00  59.00   0.50    4.44    --  107.20 -82.00-180.00   52
 15  ω     18.00 126.00   0.50    4.44    --  107.20 -30.00 -60.00  216
 16  ω     48.00  73.00   0.50    4.44    --  107.20 -30.00  90.00   50
 17  ω     86.00 131.00   0.50    4.44    --  107.20 -15.00 -30.00   90
 18  ω     30.00  59.00   0.50    4.44    --  107.20 -15.00 -30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1117573000
_diffrn_orient_matrix_UB_12      -0.0306578000
_diffrn_orient_matrix_UB_13      -0.0432238000
_diffrn_orient_matrix_UB_21      -0.0658135000
_diffrn_orient_matrix_UB_22      -0.0115229000
_diffrn_orient_matrix_UB_23      0.0477314000
_diffrn_orient_matrix_UB_31      -0.0230946000
_diffrn_orient_matrix_UB_32      0.1820700000
_diffrn_orient_matrix_UB_33      -0.0042402000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4568
_reflns_number_total             5039
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+1.8284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.78571(2) 1.09156(3) 0.37657(2) 0.02624(10) Uani 1 1 d . . . . .
S002 S 0.45288(5) 0.73197(7) 0.32742(2) 0.02308(13) Uani 1 1 d . . . . .
Cl Cl 0.55931(5) 1.03675(7) 0.42216(3) 0.03010(15) Uani 1 1 d . . . . .
O004 O 0.50652(15) 0.7997(2) 0.28555(8) 0.0315(4) Uani 1 1 d . . . . .
O005 O 0.34882(14) 0.8032(2) 0.33604(8) 0.0312(4) Uani 1 1 d . . . . .
N006 N 0.55248(16) 0.7294(2) 0.38714(8) 0.0223(4) Uani 1 1 d . . . . .
C007 C 0.6105(2) 0.5891(3) 0.47674(10) 0.0230(5) Uani 1 1 d . . . . .
C008 C 0.6212(2) 0.8693(3) 0.39548(10) 0.0228(4) Uani 1 1 d . . . . .
C009 C 0.78154(19) 0.7386(3) 0.36417(10) 0.0220(4) Uani 1 1 d . . . . .
C00A C 0.72138(19) 0.8811(3) 0.38040(10) 0.0219(4) Uani 1 1 d . . . . .
C00B C 0.5122(2) 0.6679(3) 0.43703(10) 0.0247(5) Uani 1 1 d . . . . .
H00A H 0.451059 0.590710 0.425290 0.030 Uiso 1 1 calc R U . . .
H00B H 0.482460 0.755857 0.455772 0.030 Uiso 1 1 calc R U . . .
C00C C 0.9454(2) 1.0411(3) 0.38428(10) 0.0235(5) Uani 1 1 d . . . . .
C00D C 0.6655(2) 0.6668(3) 0.52539(11) 0.0276(5) Uani 1 1 d . . . . .
H00D H 0.640987 0.767936 0.533895 0.033 Uiso 1 1 calc R U . . .
C00E C 1.1325(2) 1.0312(3) 0.44363(11) 0.0310(5) Uani 1 1 d . . . . .
H00E H 1.180762 1.046452 0.478416 0.037 Uiso 1 1 calc R U . . .
C00F C 1.0169(2) 1.0653(3) 0.43646(10) 0.0256(5) Uani 1 1 d . . . . .
H00F H 0.987321 1.104001 0.466227 0.031 Uiso 1 1 calc R U . . .
C00G C 0.4280(2) 0.5252(3) 0.31504(10) 0.0241(5) Uani 1 1 d . . . . .
C00H C 0.3174(2) 0.4674(3) 0.31041(11) 0.0288(5) Uani 1 1 d . . . . .
H00H H 0.258372 0.535999 0.314625 0.035 Uiso 1 1 calc R U . . .
C00I C 0.7783(2) 0.7003(3) 0.30808(11) 0.0286(5) Uani 1 1 d . . . . .
H00I H 0.737423 0.764880 0.279757 0.034 Uiso 1 1 calc R U . . .
C00J C 0.6486(2) 0.4382(3) 0.46493(10) 0.0268(5) Uani 1 1 d . . . . .
H00J H 0.612965 0.385752 0.432303 0.032 Uiso 1 1 calc R U . . .
C00K C 0.9891(2) 0.9874(3) 0.33934(11) 0.0296(5) Uani 1 1 d . . . . .
H00K H 0.941198 0.974394 0.304335 0.035 Uiso 1 1 calc R U . . .
C00L C 0.8440(2) 0.6413(3) 0.40589(11) 0.0283(5) Uani 1 1 d . . . . .
H00L H 0.847056 0.665763 0.443334 0.034 Uiso 1 1 calc R U . . .
C00M C 0.5178(2) 0.4260(3) 0.30921(11) 0.0295(5) Uani 1 1 d . . . . .
H00M H 0.591286 0.466723 0.312404 0.035 Uiso 1 1 calc R U . . .
C00N C 1.1764(2) 0.9746(3) 0.39927(12) 0.0315(5) Uani 1 1 d . . . . .
H00N H 1.253914 0.950816 0.404402 0.038 Uiso 1 1 calc R U . . .
C00O C 0.8360(2) 0.5664(3) 0.29462(13) 0.0341(6) Uani 1 1 d . . . . .
H00O H 0.832682 0.540731 0.257250 0.041 Uiso 1 1 calc R U . . .
C00P C 0.7388(2) 0.3647(3) 0.50102(11) 0.0309(5) Uani 1 1 d . . . . .
H00P H 0.763155 0.263291 0.492681 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.9020(2) 0.5073(3) 0.39193(13) 0.0350(6) Uani 1 1 d . . . . .
H00Q H 0.943231 0.442421 0.420065 0.042 Uiso 1 1 calc R U . . .
C00R C 0.8985(2) 0.4705(3) 0.33649(14) 0.0363(6) Uani 1 1 d . . . . .
H00R H 0.937934 0.381726 0.327252 0.044 Uiso 1 1 calc R U . . .
C00S C 1.1052(2) 0.9530(3) 0.34706(12) 0.0323(5) Uani 1 1 d . . . . .
H00S H 1.135105 0.915648 0.317231 0.039 Uiso 1 1 calc R U . . .
C00T C 0.7573(2) 0.5936(3) 0.56151(11) 0.0331(6) Uani 1 1 d . . . . .
H00T H 0.794602 0.646867 0.593652 0.040 Uiso 1 1 calc R U . . .
C00U C 0.7929(2) 0.4424(3) 0.54963(12) 0.0330(6) Uani 1 1 d . . . . .
H00U H 0.853025 0.392729 0.574131 0.040 Uiso 1 1 calc R U . . .
C00V C 0.4951(3) 0.2648(3) 0.29850(12) 0.0376(6) Uani 1 1 d . . . . .
H00V H 0.554073 0.195794 0.294505 0.045 Uiso 1 1 calc R U . . .
C00W C 0.2967(2) 0.3059(3) 0.29941(12) 0.0367(6) Uani 1 1 d . . . . .
H00W H 0.223029 0.265283 0.295868 0.044 Uiso 1 1 calc R U . . .
C00X C 0.3847(3) 0.2054(3) 0.29369(12) 0.0406(7) Uani 1 1 d . . . . .
H00X H 0.370407 0.096818 0.286558 0.049 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
Se01 C00A 1.924(2) . ?
Se01 C00C 1.925(2) . ?
S002 O004 1.4318(18) . ?
S002 O005 1.4330(18) . ?
S002 N006 1.678(2) . ?
S002 C00G 1.764(2) . ?
Cl C008 1.766(2) . ?
N006 C008 1.416(3) . ?
N006 C00B 1.492(3) . ?
C007 C00B 1.508(3) . ?
C007 C00D 1.391(3) . ?
C007 C00J 1.387(3) . ?
C008 C00A 1.329(3) . ?
C009 C00A 1.485(3) . ?
C009 C00I 1.399(3) . ?
C009 C00L 1.391(3) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00C C00F 1.392(3) . ?
C00C C00K 1.384(3) . ?
C00D H00D 0.9300 . ?
C00D C00T 1.396(4) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.386(4) . ?
C00E C00N 1.382(4) . ?
C00F H00F 0.9300 . ?
C00G C00H 1.389(3) . ?
C00G C00M 1.385(4) . ?
C00H H00H 0.9300 . ?
C00H C00W 1.385(4) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.387(4) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.385(4) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.391(4) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.394(4) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.384(4) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.388(4) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.386(4) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.387(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.380(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.380(4) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.391(5) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.375(4) . ?
C00X H00X 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A Se01 C00C 101.21(10) . . ?
O004 S002 O005 118.32(12) . . ?
O004 S002 N006 106.46(10) . . ?
O004 S002 C00G 110.31(11) . . ?
O005 S002 N006 110.93(11) . . ?
O005 S002 C00G 107.99(11) . . ?
N006 S002 C00G 101.54(10) . . ?
C008 N006 S002 113.51(15) . . ?
C008 N006 C00B 116.26(19) . . ?
C00B N006 S002 114.97(15) . . ?
C00D C007 C00B 120.8(2) . . ?
C00J C007 C00B 120.4(2) . . ?
C00J C007 C00D 118.8(2) . . ?
N006 C008 Cl 115.35(17) . . ?
C00A C008 Cl 121.02(18) . . ?
C00A C008 N006 123.4(2) . . ?
C00I C009 C00A 121.9(2) . . ?
C00L C009 C00A 119.1(2) . . ?
C00L C009 C00I 119.0(2) . . ?
C008 C00A Se01 118.27(18) . . ?
C008 C00A C009 122.0(2) . . ?
C009 C00A Se01 119.66(16) . . ?
N006 C00B C007 109.45(18) . . ?
N006 C00B H00A 109.8 . . ?
N006 C00B H00B 109.8 . . ?
C007 C00B H00A 109.8 . . ?
C007 C00B H00B 109.8 . . ?
H00A C00B H00B 108.2 . . ?
C00F C00C Se01 117.60(18) . . ?
C00K C00C Se01 121.60(19) . . ?
C00K C00C C00F 120.8(2) . . ?
C007 C00D H00D 119.8 . . ?
C007 C00D C00T 120.3(2) . . ?
C00T C00D H00D 119.8 . . ?
C00F C00E H00E 119.9 . . ?
C00N C00E H00E 119.9 . . ?
C00N C00E C00F 120.2(2) . . ?
C00C C00F H00F 120.3 . . ?
C00E C00F C00C 119.4(2) . . ?
C00E C00F H00F 120.3 . . ?
C00H C00G S002 118.42(19) . . ?
C00M C00G S002 119.57(19) . . ?
C00M C00G C00H 122.0(2) . . ?
C00G C00H H00H 120.6 . . ?
C00W C00H C00G 118.7(2) . . ?
C00W C00H H00H 120.6 . . ?
C009 C00I H00I 119.9 . . ?
C00O C00I C009 120.2(3) . . ?
C00O C00I H00I 119.9 . . ?
C007 C00J H00J 119.5 . . ?
C00P C00J C007 120.9(2) . . ?
C00P C00J H00J 119.5 . . ?
C00C C00K H00K 120.3 . . ?
C00C C00K C00S 119.4(2) . . ?
C00S C00K H00K 120.3 . . ?
C009 C00L H00L 119.8 . . ?
C009 C00L C00Q 120.4(3) . . ?
C00Q C00L H00L 119.8 . . ?
C00G C00M H00M 120.9 . . ?
C00V C00M C00G 118.2(3) . . ?
C00V C00M H00M 120.9 . . ?
C00E C00N H00N 119.9 . . ?
C00E C00N C00S 120.2(2) . . ?
C00S C00N H00N 119.9 . . ?
C00I C00O H00O 119.8 . . ?
C00R C00O C00I 120.4(3) . . ?
C00R C00O H00O 119.8 . . ?
C00J C00P H00P 120.0 . . ?
C00J C00P C00U 120.0(3) . . ?
C00U C00P H00P 120.0 . . ?
C00L C00Q H00Q 119.9 . . ?
C00R C00Q C00L 120.2(3) . . ?
C00R C00Q H00Q 119.9 . . ?
C00O C00R H00R 120.1 . . ?
C00Q C00R C00O 119.8(3) . . ?
C00Q C00R H00R 120.1 . . ?
C00K C00S H00S 120.0 . . ?
C00N C00S C00K 120.0(2) . . ?
C00N C00S H00S 120.0 . . ?
C00D C00T H00T 119.9 . . ?
C00U C00T C00D 120.1(2) . . ?
C00U C00T H00T 119.9 . . ?
C00P C00U H00U 120.1 . . ?
C00T C00U C00P 119.8(2) . . ?
C00T C00U H00U 120.1 . . ?
C00M C00V H00V 119.8 . . ?
C00M C00V C00X 120.4(3) . . ?
C00X C00V H00V 119.8 . . ?
C00H C00W H00W 119.9 . . ?
C00X C00W C00H 120.1(3) . . ?
C00X C00W H00W 119.9 . . ?
C00V C00X H00X 119.7 . . ?
C00W C00X C00V 120.5(3) . . ?
C00W C00X H00X 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se01 C00C C00F C00E -179.66(19) . . . . ?
Se01 C00C C00K C00S 179.8(2) . . . . ?
S002 N006 C008 Cl 80.55(19) . . . . ?
S002 N006 C008 C00A -94.1(2) . . . . ?
S002 N006 C00B C007 149.82(16) . . . . ?
S002 C00G C00H C00W 178.5(2) . . . . ?
S002 C00G C00M C00V -178.8(2) . . . . ?
Cl C008 C00A Se01 -10.1(3) . . . . ?
Cl C008 C00A C009 172.72(18) . . . . ?
O004 S002 N006 C008 40.60(19) . . . . ?
O004 S002 N006 C00B 177.89(16) . . . . ?
O004 S002 C00G C00H -125.1(2) . . . . ?
O004 S002 C00G C00M 53.7(2) . . . . ?
O005 S002 N006 C008 -89.39(18) . . . . ?
O005 S002 N006 C00B 47.90(19) . . . . ?
O005 S002 C00G C00H 5.6(2) . . . . ?
O005 S002 C00G C00M -175.6(2) . . . . ?
N006 S002 C00G C00H 122.3(2) . . . . ?
N006 S002 C00G C00M -58.9(2) . . . . ?
N006 C008 C00A Se01 164.33(17) . . . . ?
N006 C008 C00A C009 -12.9(4) . . . . ?
C007 C00D C00T C00U -1.1(4) . . . . ?
C007 C00J C00P C00U -0.4(4) . . . . ?
C008 N006 C00B C007 -74.1(2) . . . . ?
C009 C00I C00O C00R -0.9(4) . . . . ?
C009 C00L C00Q C00R 0.4(4) . . . . ?
C00A C009 C00I C00O 179.8(2) . . . . ?
C00A C009 C00L C00Q -179.5(2) . . . . ?
C00B N006 C008 Cl -56.2(2) . . . . ?
C00B N006 C008 C00A 129.2(2) . . . . ?
C00B C007 C00D C00T -179.2(2) . . . . ?
C00B C007 C00J C00P 179.9(2) . . . . ?
C00C C00K C00S C00N -0.8(4) . . . . ?
C00D C007 C00B N006 103.6(2) . . . . ?
C00D C007 C00J C00P 0.8(4) . . . . ?
C00D C00T C00U C00P 1.4(4) . . . . ?
C00E C00N C00S C00K -0.5(4) . . . . ?
C00F C00C C00K C00S 1.9(4) . . . . ?
C00F C00E C00N C00S 0.7(4) . . . . ?
C00G S002 N006 C008 156.05(17) . . . . ?
C00G S002 N006 C00B -66.66(18) . . . . ?
C00G C00H C00W C00X 0.5(4) . . . . ?
C00G C00M C00V C00X 0.1(4) . . . . ?
C00H C00G C00M C00V -0.1(4) . . . . ?
C00H C00W C00X C00V -0.4(4) . . . . ?
C00I C009 C00A Se01 -76.5(3) . . . . ?
C00I C009 C00A C008 100.7(3) . . . . ?
C00I C009 C00L C00Q -0.3(4) . . . . ?
C00I C00O C00R C00Q 0.9(4) . . . . ?
C00J C007 C00B N006 -75.5(3) . . . . ?
C00J C007 C00D C00T 0.0(4) . . . . ?
C00J C00P C00U C00T -0.7(4) . . . . ?
C00K C00C C00F C00E -1.7(4) . . . . ?
C00L C009 C00A Se01 102.7(2) . . . . ?
C00L C009 C00A C008 -80.1(3) . . . . ?
C00L C009 C00I C00O 0.5(4) . . . . ?
C00L C00Q C00R C00O -0.7(4) . . . . ?
C00M C00G C00H C00W -0.3(4) . . . . ?
C00M C00V C00X C00W 0.1(4) . . . . ?
C00N C00E C00F C00C 0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.414
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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_exp_903_anvsn-84
_database_code_depnum_ccdc_archive 'CCDC 2209237'
_audit_update_record             
;
2022-12-06 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
tanmay@hyderabad.bits-pilani.ac.in
p20210014@hyderabad.bits-pilani.ac.in
p20200426@hyderabad.bits-pilani.ac.in
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H14 I N S2'
_chemical_formula_sum            'C21 H14 I N S2'
_chemical_formula_weight         471.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.9022(3)
_cell_length_b                   6.05370(10)
_cell_length_c                   34.1626(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.270(2)
_cell_angle_gamma                90
_cell_volume                     3701.45(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8441
_cell_measurement_temperature    220
_cell_measurement_theta_max      79.5250
_cell_measurement_theta_min      5.1930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.210
_diffrn_reflns_theta_min         4.942
_diffrn_ambient_temperature      220
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  48.00   0.50    0.91    --    0.00  37.00-150.00  132
  2  ω    -63.00  14.00   0.50    0.91    --    0.00 -37.00 -30.00  154
  3  ω    -28.00   5.00   0.50    0.91    --    0.00 -37.00 -90.00   66
  4  ω     51.00  85.00   0.50    0.91    --    0.00  37.00-150.00   68
  5  ω     84.00 110.00   0.50    7.24    --  107.20 -82.00 -60.00   52
  6  ω    172.00 197.00   0.50    7.24    --  107.20  61.00 150.00   50
  7  ω     89.00 168.00   0.50    7.24    --  107.20  61.00 150.00  158
  8  ω    102.00 140.00   0.50    7.24    --  107.20 -82.00  30.00   76
  9  ω     80.00 153.00   0.50    7.24    --  107.20  82.00 120.00  146
 10  ω    132.00 188.00   0.50    7.24    --  107.20  45.00-150.00  112
 11  ω     45.00 136.00   0.50    7.24    --  107.20 -82.00   0.00  182
 12  ω     91.00 196.00   0.50    7.24    --  107.20  30.00-120.00  210
 13  ω     18.00 132.00   0.50    7.24    --  107.20 -61.00   0.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008365000
_diffrn_orient_matrix_UB_12      0.0837280000
_diffrn_orient_matrix_UB_13      0.0425755000
_diffrn_orient_matrix_UB_21      -0.0148216000
_diffrn_orient_matrix_UB_22      0.2369068000
_diffrn_orient_matrix_UB_23      -0.0147363000
_diffrn_orient_matrix_UB_31      -0.0847795000
_diffrn_orient_matrix_UB_32      -0.0406606000
_diffrn_orient_matrix_UB_33      0.0020188000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3373
_reflns_number_total             3395
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.000036(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+58.3810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C1, C2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C00P, C00O
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C00L, I001, C00P, C1, C00M, C00O, C00J, C2, C00D, S003, C00B, C00N, C00A,
 H00D, C00F, H00L, C007, C00H, C00E, C008, H00A, H00F, S002, N004, C00K, H008,
 C005, C006, C009, C00C, C00I, H009, H00C, C00G, H00G
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: C00O(0.55) C00P(0.55) C1(0.45) C2(0.45)
4.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00N(H00N)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.40264(2) 0.53376(7) 0.45807(2) 0.03029(15) Uani 1 1 d . . . . .
S002 S 0.50188(7) 0.4370(2) 0.32178(4) 0.0227(3) Uani 1 1 d . . . . .
S003 S 0.47368(7) 0.0029(2) 0.36558(4) 0.0248(3) Uani 1 1 d . . . . .
N004 N 0.5673(2) 0.0628(8) 0.30710(13) 0.0228(7) Uani 1 1 d . . . . .
C005 C 0.5633(3) 0.4283(9) 0.28323(15) 0.0210(7) Uani 1 1 d . . . . .
C006 C 0.5927(3) 0.2134(9) 0.27993(15) 0.0226(8) Uani 1 1 d . . . . .
C007 C 0.5202(3) 0.1560(9) 0.33015(15) 0.0228(7) Uani 1 1 d . . . . .
C008 C 0.2008(3) 0.2494(10) 0.34738(16) 0.0271(9) Uani 1 1 d . . . . .
H008 H 0.153887 0.244272 0.334525 0.033 Uiso 1 1 calc R U . . .
C009 C 0.5835(3) 0.5981(10) 0.25772(15) 0.0229(8) Uani 1 1 d . . . . .
C00A C 0.2455(3) 0.4337(10) 0.34387(17) 0.0290(9) Uani 1 1 d . . . . .
H00A H 0.228733 0.553911 0.328653 0.035 Uiso 1 1 calc R U . . .
C00B C 0.5894(3) 0.4226(11) 0.42119(17) 0.0334(9) Uani 1 1 d . . . . .
H00B H 0.572209 0.545513 0.406794 0.040 Uiso 1 1 calc R U . . .
C00C C 0.6444(3) 0.1686(10) 0.25087(16) 0.0272(9) Uani 1 1 d . . . . .
H00C H 0.665649 0.027273 0.248606 0.033 Uiso 1 1 calc R U . . .
C00D C 0.3143(3) 0.4430(10) 0.36239(17) 0.0300(9) Uani 1 1 d . . . . .
H00D H 0.344557 0.568544 0.359549 0.036 Uiso 1 1 calc R U . . .
C00E C 0.6390(3) 0.0642(11) 0.46539(17) 0.0331(10) Uani 1 1 d . . . . .
H00E H 0.655896 -0.056247 0.480539 0.040 Uiso 1 1 calc R U . . .
C00F C 0.2250(3) 0.0727(10) 0.36975(17) 0.0303(10) Uani 1 1 d . . . . .
H00F H 0.194664 -0.053007 0.372370 0.036 Uiso 1 1 calc R U . . .
C00G C 0.6639(3) 0.3375(9) 0.22536(17) 0.0271(9) Uani 1 1 d . . . . .
H00G H 0.697662 0.308296 0.205313 0.033 Uiso 1 1 calc R U . . .
C00H C 0.6619(3) 0.4167(12) 0.43565(17) 0.0341(10) Uani 1 1 d . . . . .
H00H H 0.694690 0.533778 0.430365 0.041 Uiso 1 1 calc R U . . .
C00I C 0.6341(3) 0.5494(9) 0.22907(16) 0.0247(8) Uani 1 1 d . . . . .
H00I H 0.648815 0.660989 0.211723 0.030 Uiso 1 1 calc R U . . .
C00J C 0.5423(3) 0.2479(11) 0.42792(18) 0.0332(6) Uani 1 1 d . . . . .
C00K C 0.6863(3) 0.2405(11) 0.45772(18) 0.0350(10) Uani 1 1 d . . . . .
H00K H 0.735639 0.238901 0.467771 0.042 Uiso 1 1 calc R U . . .
C00L C 0.2942(4) 0.0825(12) 0.3882(2) 0.0435(13) Uani 1 1 d . . . . .
H00L H 0.311279 -0.038560 0.403139 0.052 Uiso 1 1 calc R U . . .
C00M C 0.3389(3) 0.2689(10) 0.38511(17) 0.0296(6) Uani 1 1 d . . . . .
C00N C 0.5677(4) 0.0694(12) 0.4505(2) 0.0410(11) Uani 1 1 d . . . . .
H00N H 0.535148 -0.048691 0.455522 0.049 Uiso 1 1 calc R U . . .
C00O C 0.4710(6) 0.2079(19) 0.4028(3) 0.0293(5) Uani 0.55 1 d . . P A 1
C00P C 0.4067(6) 0.3158(18) 0.4101(3) 0.0263(7) Uani 0.55 1 d . . P A 1
C1 C 0.4595(7) 0.303(2) 0.4227(4) 0.0308(7) Uani 0.45 1 d . . P A 2
C2 C 0.4253(7) 0.202(2) 0.3934(4) 0.0284(5) Uani 0.45 1 d . . P A 2
H009 H 0.565(3) 0.740(11) 0.2629(18) 0.030(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 C00P 2.105(10) . ?
I001 C1 2.122(14) . ?
S002 C005 1.735(5) . ?
S002 C007 1.755(6) . ?
S003 C007 1.750(6) . ?
S003 C00O 1.777(11) . ?
S003 C2 1.773(13) . ?
N004 C006 1.385(7) . ?
N004 C007 1.297(7) . ?
C005 C006 1.409(8) . ?
C005 C009 1.400(8) . ?
C006 C00C 1.399(7) . ?
C008 H008 0.9400 . ?
C008 C00A 1.380(8) . ?
C008 C00F 1.379(8) . ?
C009 C00I 1.381(7) . ?
C009 H009 0.94(7) . ?
C00A H00A 0.9400 . ?
C00A C00D 1.372(8) . ?
C00B H00B 0.9400 . ?
C00B C00H 1.379(8) . ?
C00B C00J 1.375(9) . ?
C00C H00C 0.9400 . ?
C00C C00G 1.393(8) . ?
C00D H00D 0.9400 . ?
C00D C00M 1.376(8) . ?
C00E H00E 0.9400 . ?
C00E C00K 1.391(9) . ?
C00E C00N 1.365(8) . ?
C00F H00F 0.9400 . ?
C00F C00L 1.379(8) . ?
C00G H00G 0.9400 . ?
C00G C00I 1.396(8) . ?
C00H H00H 0.9400 . ?
C00H C00K 1.372(9) . ?
C00I H00I 0.9400 . ?
C00J C00N 1.398(9) . ?
C00J C00O 1.542(12) . ?
C00J C1 1.526(14) . ?
C00K H00K 0.9400 . ?
C00L H00L 0.9400 . ?
C00L C00M 1.389(9) . ?
C00M C00P 1.496(12) . ?
C00M C2 1.618(14) . ?
C00N H00N 0.9400 . ?
C00O C00P 1.353(15) . ?
C1 C2 1.312(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
C005 S002 C007 88.6(3) . . ?
C007 S003 C00O 98.4(4) . . ?
C007 S003 C2 104.9(5) . . ?
C007 N004 C006 110.4(5) . . ?
C006 C005 S002 109.4(4) . . ?
C009 C005 S002 128.8(4) . . ?
C009 C005 C006 121.7(5) . . ?
N004 C006 C005 115.2(5) . . ?
N004 C006 C00C 125.4(5) . . ?
C00C C006 C005 119.3(5) . . ?
S003 C007 S002 122.5(3) . . ?
N004 C007 S002 116.4(4) . . ?
N004 C007 S003 121.0(4) . . ?
C00A C008 H008 120.0 . . ?
C00F C008 H008 120.0 . . ?
C00F C008 C00A 120.0(5) . . ?
C005 C009 H009 117(4) . . ?
C00I C009 C005 117.8(5) . . ?
C00I C009 H009 125(4) . . ?
C008 C00A H00A 119.7 . . ?
C00D C00A C008 120.6(6) . . ?
C00D C00A H00A 119.7 . . ?
C00H C00B H00B 120.1 . . ?
C00J C00B H00B 120.1 . . ?
C00J C00B C00H 119.8(6) . . ?
C006 C00C H00C 120.6 . . ?
C00G C00C C006 118.7(5) . . ?
C00G C00C H00C 120.6 . . ?
C00A C00D H00D 119.9 . . ?
C00A C00D C00M 120.1(6) . . ?
C00M C00D H00D 119.9 . . ?
C00K C00E H00E 120.6 . . ?
C00N C00E H00E 120.6 . . ?
C00N C00E C00K 118.7(6) . . ?
C008 C00F H00F 120.4 . . ?
C008 C00F C00L 119.2(6) . . ?
C00L C00F H00F 120.4 . . ?
C00C C00G H00G 119.5 . . ?
C00C C00G C00I 121.1(5) . . ?
C00I C00G H00G 119.5 . . ?
C00B C00H H00H 119.9 . . ?
C00K C00H C00B 120.2(6) . . ?
C00K C00H H00H 119.9 . . ?
C009 C00I C00G 121.3(5) . . ?
C009 C00I H00I 119.4 . . ?
C00G C00I H00I 119.4 . . ?
C00B C00J C00N 119.6(6) . . ?
C00B C00J C00O 122.1(7) . . ?
C00B C00J C1 114.2(7) . . ?
C00N C00J C00O 116.2(7) . . ?
C00N C00J C1 122.5(7) . . ?
C00E C00K H00K 119.6 . . ?
C00H C00K C00E 120.8(6) . . ?
C00H C00K H00K 119.6 . . ?
C00F C00L H00L 119.6 . . ?
C00F C00L C00M 120.9(6) . . ?
C00M C00L H00L 119.6 . . ?
C00D C00M C00L 119.2(5) . . ?
C00D C00M C00P 115.0(6) . . ?
C00D C00M C2 125.8(7) . . ?
C00L C00M C00P 124.9(6) . . ?
C00L C00M C2 109.5(7) . . ?
C00E C00N C00J 120.9(6) . . ?
C00E C00N H00N 119.5 . . ?
C00J C00N H00N 119.5 . . ?
C00J C00O S003 118.2(7) . . ?
C00P C00O S003 120.5(9) . . ?
C00P C00O C00J 121.2(9) . . ?
C00M C00P I001 121.5(6) . . ?
C00O C00P I001 119.5(8) . . ?
C00O C00P C00M 119.0(9) . . ?
C00J C1 I001 123.6(8) . . ?
C2 C1 I001 121.3(10) . . ?
C2 C1 C00J 115.0(12) . . ?
C00M C2 S003 123.6(8) . . ?
C1 C2 S003 120.1(11) . . ?
C1 C2 C00M 116.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I001 C1 C2 S003 -177.8(7) . . . . ?
I001 C1 C2 C00M 2.0(16) . . . . ?
S002 C005 C006 N004 -0.2(5) . . . . ?
S002 C005 C006 C00C -179.3(4) . . . . ?
S002 C005 C009 C00I 180.0(4) . . . . ?
S003 C00O C00P I001 173.8(5) . . . . ?
S003 C00O C00P C00M -3.3(14) . . . . ?
N004 C006 C00C C00G 179.4(5) . . . . ?
C005 S002 C007 S003 -175.9(3) . . . . ?
C005 S002 C007 N004 0.4(4) . . . . ?
C005 C006 C00C C00G -1.6(8) . . . . ?
C005 C009 C00I C00G 0.5(8) . . . . ?
C006 N004 C007 S002 -0.6(6) . . . . ?
C006 N004 C007 S003 175.8(4) . . . . ?
C006 C005 C009 C00I -0.5(7) . . . . ?
C006 C00C C00G C00I 1.6(8) . . . . ?
C007 S002 C005 C006 -0.1(4) . . . . ?
C007 S002 C005 C009 179.4(5) . . . . ?
C007 S003 C00O C00J -79.0(7) . . . . ?
C007 S003 C00O C00P 104.9(9) . . . . ?
C007 S003 C2 C00M 95.1(9) . . . . ?
C007 S003 C2 C1 -85.2(12) . . . . ?
C007 N004 C006 C005 0.5(6) . . . . ?
C007 N004 C006 C00C 179.5(5) . . . . ?
C008 C00A C00D C00M -0.8(9) . . . . ?
C008 C00F C00L C00M 1.1(10) . . . . ?
C009 C005 C006 N004 -179.8(5) . . . . ?
C009 C005 C006 C00C 1.1(8) . . . . ?
C00A C008 C00F C00L -0.4(9) . . . . ?
C00A C00D C00M C00L 1.5(9) . . . . ?
C00A C00D C00M C00P -168.0(6) . . . . ?
C00A C00D C00M C2 152.3(8) . . . . ?
C00B C00H C00K C00E 0.9(9) . . . . ?
C00B C00J C00N C00E -1.2(10) . . . . ?
C00B C00J C00O S003 100.8(8) . . . . ?
C00B C00J C00O C00P -83.1(12) . . . . ?
C00B C00J C1 I001 -63.9(11) . . . . ?
C00B C00J C1 C2 114.0(12) . . . . ?
C00C C00G C00I C009 -1.0(8) . . . . ?
C00D C00M C00P I001 68.9(8) . . . . ?
C00D C00M C00P C00O -114.1(10) . . . . ?
C00D C00M C2 S003 -94.2(11) . . . . ?
C00D C00M C2 C1 86.1(13) . . . . ?
C00F C008 C00A C00D 0.2(9) . . . . ?
C00F C00L C00M C00D -1.7(11) . . . . ?
C00F C00L C00M C00P 166.7(7) . . . . ?
C00F C00L C00M C2 -156.8(8) . . . . ?
C00H C00B C00J C00N 2.2(9) . . . . ?
C00H C00B C00J C00O -160.4(7) . . . . ?
C00H C00B C00J C1 160.9(7) . . . . ?
C00J C00B C00H C00K -2.1(9) . . . . ?
C00J C00O C00P I001 -2.3(14) . . . . ?
C00J C00O C00P C00M -179.3(8) . . . . ?
C00J C1 C2 S003 4.3(17) . . . . ?
C00J C1 C2 C00M -175.9(9) . . . . ?
C00K C00E C00N C00J 0.1(10) . . . . ?
C00L C00M C00P I001 -100.0(9) . . . . ?
C00L C00M C00P C00O 77.0(12) . . . . ?
C00L C00M C2 S003 58.9(11) . . . . ?
C00L C00M C2 C1 -120.8(12) . . . . ?
C00N C00E C00K C00H 0.1(9) . . . . ?
C00N C00J C00O S003 -62.3(9) . . . . ?
C00N C00J C00O C00P 113.8(10) . . . . ?
C00N C00J C1 I001 94.2(11) . . . . ?
C00N C00J C1 C2 -88.0(13) . . . . ?
C00O S003 C007 S002 -39.3(5) . . . . ?
C00O S003 C007 N004 144.6(5) . . . . ?
C00O C00J C00N C00E 162.3(7) . . . . ?
C1 C00J C00N C00E -158.1(8) . . . . ?
C2 S003 C007 S002 -11.0(6) . . . . ?
C2 S003 C007 N004 172.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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_exp_1295_anvsn-3ac
_database_code_depnum_ccdc_archive 'CCDC 2223229'
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
p20210014@hyderabad.bits-pilani.ac.in
tanmay@hyderabad.bits-pilani.ac.in
p20200426@hyderabad.bits-pilani.ac.in
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        monoclinic
_chemical_formula_moiety         'C27 H19 I N O S'
_chemical_formula_sum            'C26 H19 I N2 O S'
_chemical_formula_weight         534.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   5.52700(10)
_cell_length_b                   10.7795(2)
_cell_length_c                   37.5935(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.4910(10)
_cell_angle_gamma                90
_cell_volume                     2237.64(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6136
_cell_measurement_temperature    138
_cell_measurement_theta_max      79.5430
_cell_measurement_theta_min      4.6680
_shelx_estimated_absorpt_T_max   0.193
_shelx_estimated_absorpt_T_min   0.193
_exptl_absorpt_coefficient_mu    12.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            13536
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.777
_diffrn_reflns_theta_min         4.267
_diffrn_ambient_temperature      138
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -34.00   0.50    1.19    --    0.00 -19.00 -30.00  110
  2  ω    -47.00  29.00   0.50    1.19    --    0.00 -77.00 150.00  152
  3  ω    -28.00  -3.00   0.50    1.19    --    0.00  77.00 -90.00   50
  4  ω    -31.00  -2.00   0.50    1.19    --    0.00 -37.00-120.00   58
  5  ω     80.00 159.00   0.50    4.76    --  107.20  15.00  90.00  158
  6  ω     72.00 140.00   0.50    4.76    --  107.20 -82.00-180.00  136
  7  ω     75.00 178.00   0.50    4.76    --  107.20  82.00  90.00  206
  8  ω     19.00 140.00   0.50    4.76    --  107.20 -82.00 150.00  242
  9  ω     74.00 123.00   0.50    4.76    --  107.20 -82.00 120.00   98
 10  ω     37.00  63.00   0.50    4.76    --  107.20 -82.00-150.00   52
 11  ω     96.00 123.00   0.50    4.76    --  107.20 -82.00-150.00   54
 12  ω     92.00 151.00   0.50    4.76    --  107.20  30.00 -60.00  118
 13  ω     23.00  59.00   0.50    4.76    --  107.20 -30.00 -30.00   72
 14  ω     27.00 129.00   0.50    4.76    --  107.20 -61.00 -30.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0356070000
_diffrn_orient_matrix_UB_12      0.1110696000
_diffrn_orient_matrix_UB_13      -0.0254760000
_diffrn_orient_matrix_UB_21      0.0215343000
_diffrn_orient_matrix_UB_22      0.0896173000
_diffrn_orient_matrix_UB_23      0.0319141000
_diffrn_orient_matrix_UB_31      0.2758248000
_diffrn_orient_matrix_UB_32      0.0073220000
_diffrn_orient_matrix_UB_33      -0.0039839000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4294
_reflns_number_total             4709
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00026(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+1.2856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C(H), C00V(H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S002 S 0.95123(14) 0.72671(8) 0.38262(2) 0.02522(19) Uani 1 1 d . . . . .
O003 O 0.1383(5) 0.8549(3) 0.31646(7) 0.0317(6) Uani 1 1 d . . . . .
N004 N 0.5239(5) 0.7978(3) 0.33533(7) 0.0255(6) Uani 1 1 d . . . . .
C005 C 0.7417(6) 0.7088(3) 0.44880(9) 0.0248(7) Uani 1 1 d . . . . .
C006 C 0.7795(6) 0.6442(3) 0.41468(9) 0.0245(7) Uani 1 1 d . . . . .
C007 C 0.7143(6) 0.5288(4) 0.40708(8) 0.0248(7) Uani 1 1 d . . . . .
C008 C 0.3182(6) 0.7885(3) 0.31364(9) 0.0246(7) Uani 1 1 d . . . . .
C009 C 0.1258(7) 0.5286(4) 0.25174(10) 0.0321(8) Uani 1 1 d . . . . .
H009 H -0.006629 0.472967 0.248372 0.039 Uiso 1 1 calc R U . . .
C00A C 0.1314(7) 0.6124(4) 0.27992(10) 0.0292(7) Uani 1 1 d . . . . .
H00A H 0.000694 0.615335 0.295494 0.035 Uiso 1 1 calc R U . . .
C00B C 0.5342(6) 0.7791(4) 0.45364(10) 0.0292(7) Uani 1 1 d . . . . .
H00B H 0.412521 0.784118 0.435048 0.035 Uiso 1 1 calc R U . . .
C00C C 0.7952(6) 0.8709(3) 0.38268(9) 0.0261(7) Uani 1 1 d . . . . .
C00D C 0.7561(6) 0.4582(3) 0.37418(9) 0.0252(7) Uani 1 1 d . . . . .
C00E C 0.5036(7) 0.8416(4) 0.48528(11) 0.0342(8) Uani 1 1 d . . . . .
H00E H 0.361639 0.889366 0.488398 0.041 Uiso 1 1 calc R U . . .
C00F C 0.3135(7) 0.5266(4) 0.22871(9) 0.0314(8) Uani 1 1 d . . . . .
H00F H 0.307209 0.471208 0.209029 0.038 Uiso 1 1 calc R U . . .
C00G C 0.5868(7) 0.8907(3) 0.36055(9) 0.0245(7) Uani 1 1 d . . . . .
C00H C 0.3284(6) 0.6921(3) 0.28536(9) 0.0248(7) Uani 1 1 d . . . . .
C00I C 0.5437(9) 1.0939(4) 0.38585(12) 0.0390(9) Uani 1 1 d . . . . .
H00I H 0.456885 1.169688 0.387285 0.047 Uiso 1 1 calc R U . . .
C00J C 0.5111(7) 0.6045(4) 0.23402(10) 0.0324(8) Uani 1 1 d . . . . .
H00J H 0.640265 0.602167 0.218167 0.039 Uiso 1 1 calc R U . . .
C00K C 0.4603(7) 1.0022(4) 0.36280(10) 0.0335(8) Uani 1 1 d . . . . .
H00K H 0.316691 1.014998 0.348473 0.040 Uiso 1 1 calc R U . . .
C00L C 0.9186(7) 0.7021(4) 0.47631(10) 0.0307(8) Uani 1 1 d . . . . .
H00L H 1.061561 0.655012 0.473276 0.037 Uiso 1 1 calc R U . . .
C00M C 0.8353(7) 0.3250(4) 0.31224(10) 0.0329(8) Uani 1 1 d . . . . .
H00M H 0.862028 0.279753 0.291077 0.039 Uiso 1 1 calc R U . . .
C00N C 0.6819(8) 0.8342(4) 0.51252(10) 0.0378(9) Uani 1 1 d . . . . .
H00N H 0.662714 0.877580 0.534215 0.045 Uiso 1 1 calc R U . . .
C00O C 0.8865(8) 0.7637(4) 0.50792(10) 0.0376(9) Uani 1 1 d . . . . .
H00O H 1.006404 0.757446 0.526710 0.045 Uiso 1 1 calc R U . . .
C00P C 0.6281(8) 0.3960(4) 0.31480(10) 0.0343(8) Uani 1 1 d . . . . .
H00P H 0.512590 0.399300 0.295356 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.8775(8) 0.9654(4) 0.40540(10) 0.0336(8) Uani 1 1 d . . . . .
H00Q H 1.020360 0.953352 0.419950 0.040 Uiso 1 1 calc R U . . .
C00R C 1.0035(7) 0.3199(4) 0.34064(11) 0.0359(8) Uani 1 1 d . . . . .
H00R H 1.145698 0.271139 0.338984 0.043 Uiso 1 1 calc R U . . .
C00S C 0.5193(6) 0.6863(4) 0.26268(10) 0.0284(7) Uani 1 1 d . . . . .
H00S H 0.656441 0.738305 0.266741 0.034 Uiso 1 1 calc R U . . .
C00T C 0.5884(7) 0.4624(4) 0.34557(10) 0.0315(8) Uani 1 1 d . . . . .
H00T H 0.445813 0.510948 0.347109 0.038 Uiso 1 1 calc R U . . .
C C 0.9641(7) 0.3862(4) 0.37144(11) 0.0352(8) Uani 1 1 d . . . . .
H H 1.079824 0.382552 0.390855 0.042 Uiso 1 1 calc R U . . .
C00V C 0.7542(9) 1.0763(4) 0.40702(12) 0.0401(10) Uani 1 1 d . . . . .
H00V H 0.812404 1.140330 0.422488 0.048 Uiso 1 1 calc R U . . .
I2 I 0.53476(4) 0.42451(2) 0.44616(2) 0.03171(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S002 C006 1.801(4) . ?
S002 C00C 1.777(4) . ?
O003 C008 1.233(4) . ?
N004 C008 1.374(4) . ?
N004 C00G 1.412(4) . ?
C005 C006 1.483(5) . ?
C005 C00B 1.393(5) . ?
C005 C00L 1.394(5) . ?
C006 C007 1.322(5) . ?
C007 C00D 1.479(5) . ?
C007 I2 2.129(3) . ?
C008 C00H 1.489(5) . ?
C009 H009 0.9500 . ?
C009 C00A 1.392(5) . ?
C009 C00F 1.380(6) . ?
C00A H00A 0.9500 . ?
C00A C00H 1.395(5) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.384(5) . ?
C00C C00G 1.408(5) . ?
C00C C00Q 1.393(5) . ?
C00D C00T 1.390(5) . ?
C00D C 1.395(5) . ?
C00E H00E 0.9500 . ?
C00E C00N 1.392(6) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.385(6) . ?
C00G C00K 1.394(5) . ?
C00H C00S 1.387(5) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.381(6) . ?
C00I C00V 1.394(7) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.391(5) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00O 1.379(5) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.384(6) . ?
C00M C00R 1.386(6) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.380(6) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00T 1.386(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.378(6) . ?
C00R H00R 0.9500 . ?
C00R C 1.386(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C H 0.9500 . ?
C00V H00V 0.9500 . ?

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
C00C S002 C006 99.28(16) . . ?
C008 N004 C00G 128.6(3) . . ?
C00B C005 C006 121.1(3) . . ?
C00B C005 C00L 119.1(3) . . ?
C00L C005 C006 119.8(3) . . ?
C005 C006 S002 116.4(3) . . ?
C007 C006 S002 117.8(3) . . ?
C007 C006 C005 125.6(3) . . ?
C006 C007 C00D 127.8(3) . . ?
C006 C007 I2 118.6(2) . . ?
C00D C007 I2 113.6(2) . . ?
O003 C008 N004 123.8(3) . . ?
O003 C008 C00H 121.4(3) . . ?
N004 C008 C00H 114.7(3) . . ?
C00A C009 H009 120.2 . . ?
C00F C009 H009 120.2 . . ?
C00F C009 C00A 119.7(4) . . ?
C009 C00A H00A 119.9 . . ?
C009 C00A C00H 120.2(3) . . ?
C00H C00A H00A 119.9 . . ?
C005 C00B H00B 119.7 . . ?
C00E C00B C005 120.6(4) . . ?
C00E C00B H00B 119.7 . . ?
C00G C00C S002 121.1(3) . . ?
C00Q C00C S002 119.7(3) . . ?
C00Q C00C C00G 119.2(4) . . ?
C00T C00D C007 120.5(3) . . ?
C00T C00D C 119.0(3) . . ?
C C00D C007 120.5(3) . . ?
C00B C00E H00E 120.2 . . ?
C00B C00E C00N 119.7(4) . . ?
C00N C00E H00E 120.2 . . ?
C009 C00F H00F 119.7 . . ?
C009 C00F C00J 120.6(4) . . ?
C00J C00F H00F 119.7 . . ?
C00C C00G N004 117.4(3) . . ?
C00K C00G N004 122.9(3) . . ?
C00K C00G C00C 119.6(3) . . ?
C00A C00H C008 118.7(3) . . ?
C00S C00H C008 121.6(3) . . ?
C00S C00H C00A 119.5(3) . . ?
C00K C00I H00I 119.7 . . ?
C00K C00I C00V 120.5(4) . . ?
C00V C00I H00I 119.7 . . ?
C00F C00J H00J 120.2 . . ?
C00F C00J C00S 119.7(4) . . ?
C00S C00J H00J 120.2 . . ?
C00G C00K H00K 120.0 . . ?
C00I C00K C00G 120.1(4) . . ?
C00I C00K H00K 120.0 . . ?
C005 C00L H00L 120.0 . . ?
C00O C00L C005 120.1(4) . . ?
C00O C00L H00L 120.0 . . ?
C00P C00M H00M 120.1 . . ?
C00P C00M C00R 119.8(4) . . ?
C00R C00M H00M 120.1 . . ?
C00E C00N H00N 120.1 . . ?
C00O C00N C00E 119.8(4) . . ?
C00O C00N H00N 120.1 . . ?
C00L C00O H00O 119.7 . . ?
C00N C00O C00L 120.7(4) . . ?
C00N C00O H00O 119.7 . . ?
C00M C00P H00P 119.8 . . ?
C00M C00P C00T 120.3(4) . . ?
C00T C00P H00P 119.8 . . ?
C00C C00Q H00Q 119.6 . . ?
C00V C00Q C00C 120.8(4) . . ?
C00V C00Q H00Q 119.6 . . ?
C00M C00R H00R 120.0 . . ?
C C00R C00M 119.9(4) . . ?
C C00R H00R 120.0 . . ?
C00H C00S C00J 120.3(4) . . ?
C00H C00S H00S 119.8 . . ?
C00J C00S H00S 119.8 . . ?
C00D C00T H00T 119.8 . . ?
C00P C00T C00D 120.3(4) . . ?
C00P C00T H00T 119.8 . . ?
C00D C H 119.7 . . ?
C00R C C00D 120.6(4) . . ?
C00R C H 119.7 . . ?
C00I C00V H00V 120.2 . . ?
C00Q C00V C00I 119.7(4) . . ?
C00Q C00V H00V 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S002 C006 C007 C00D -2.8(5) . . . . ?
S002 C006 C007 I2 175.40(16) . . . . ?
S002 C00C C00G N004 -7.5(4) . . . . ?
S002 C00C C00G C00K 176.1(3) . . . . ?
S002 C00C C00Q C00V -177.4(3) . . . . ?
O003 C008 C00H C00A -47.3(5) . . . . ?
O003 C008 C00H C00S 127.7(4) . . . . ?
N004 C008 C00H C00A 133.8(3) . . . . ?
N004 C008 C00H C00S -51.3(5) . . . . ?
N004 C00G C00K C00I -174.1(4) . . . . ?
C005 C006 C007 C00D -177.3(3) . . . . ?
C005 C006 C007 I2 0.9(5) . . . . ?
C005 C00B C00E C00N 0.0(6) . . . . ?
C005 C00L C00O C00N -1.1(6) . . . . ?
C006 S002 C00C C00G -86.3(3) . . . . ?
C006 S002 C00C C00Q 92.6(3) . . . . ?
C006 C005 C00B C00E -178.4(3) . . . . ?
C006 C005 C00L C00O 179.0(4) . . . . ?
C006 C007 C00D C00T -89.3(5) . . . . ?
C006 C007 C00D C 90.8(5) . . . . ?
C007 C00D C00T C00P -179.9(4) . . . . ?
C007 C00D C C00R 180.0(4) . . . . ?
C008 N004 C00G C00C 172.2(3) . . . . ?
C008 N004 C00G C00K -11.6(6) . . . . ?
C008 C00H C00S C00J -172.7(3) . . . . ?
C009 C00A C00H C008 174.4(3) . . . . ?
C009 C00A C00H C00S -0.6(5) . . . . ?
C009 C00F C00J C00S -0.5(6) . . . . ?
C00A C009 C00F C00J 2.0(6) . . . . ?
C00A C00H C00S C00J 2.2(5) . . . . ?
C00B C005 C006 S002 93.7(4) . . . . ?
C00B C005 C006 C007 -91.7(5) . . . . ?
C00B C005 C00L C00O 0.5(6) . . . . ?
C00B C00E C00N C00O -0.6(6) . . . . ?
C00C S002 C006 C005 -49.8(3) . . . . ?
C00C S002 C006 C007 135.2(3) . . . . ?
C00C C00G C00K C00I 2.0(6) . . . . ?
C00C C00Q C00V C00I 0.4(7) . . . . ?
C00E C00N C00O C00L 1.2(7) . . . . ?
C00F C009 C00A C00H -1.5(6) . . . . ?
C00F C00J C00S C00H -1.6(6) . . . . ?
C00G N004 C008 O003 -9.8(6) . . . . ?
C00G N004 C008 C00H 169.1(3) . . . . ?
C00G C00C C00Q C00V 1.6(6) . . . . ?
C00K C00I C00V C00Q -1.2(7) . . . . ?
C00L C005 C006 S002 -84.7(4) . . . . ?
C00L C005 C006 C007 89.9(5) . . . . ?
C00L C005 C00B C00E 0.1(6) . . . . ?
C00M C00P C00T C00D 0.0(6) . . . . ?
C00M C00R C C00D 0.0(7) . . . . ?
C00P C00M C00R C -0.1(7) . . . . ?
C00Q C00C C00G N004 173.6(3) . . . . ?
C00Q C00C C00G C00K -2.8(5) . . . . ?
C00R C00M C00P C00T 0.1(6) . . . . ?
C00T C00D C C00R 0.1(6) . . . . ?
C C00D C00T C00P -0.1(6) . . . . ?
C00V C00I C00K C00G 0.0(7) . . . . ?
I2 C007 C00D C00T 92.4(4) . . . . ?
I2 C007 C00D C -87.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_exp_1297-ANVSN-SONA
_database_code_depnum_ccdc_archive 'CCDC 2223443'
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
loop_
_audit_author_email
p20210014@hyderabad.bits-pilani.ac.in
tanmay@hyderabad.bits-pilani.ac.in
p20200426@hyderabad.bits-pilani.ac.in
_chemical_name_systematic        mooclinic
_chemical_formula_moiety         'C28 H20 S'
_chemical_formula_sum            'C28 H20 S'
_chemical_formula_weight         388.537
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.7954(1)
_cell_length_b                   8.6148(1)
_cell_length_c                   22.6825(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.306(1)
_cell_angle_gamma                90
_cell_volume                     2107.77(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7730
_cell_measurement_temperature    138
_cell_measurement_theta_max      79.0720
_cell_measurement_theta_min      5.4770
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             819.529
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.9716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13183
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.9716
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.71
_diffrn_reflns_theta_min         3.90
_diffrn_ambient_temperature      138
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9716
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -30.00   0.50    0.91    --    0.00 -82.00-180.00  118
  2  ω     47.00  80.00   0.50    0.91    --    0.00  37.00 -90.00   66
  3  ω    -37.00   9.00   0.50    0.91    --    0.00 -37.00  30.00   92
  4  ω    -13.00  13.00   0.50    0.91    --    0.00 -82.00-180.00   52
  5  ω    -19.00  52.00   0.50    0.91    --    0.00  77.00 -30.00  142
  6  ω     52.00 136.00   0.50    3.00    --  107.20 -82.00 -30.00  168
  7  ω     81.00 186.00   0.50    3.00    --  107.20  77.00 -60.00  210
  8  ω    150.00 197.00   0.50    3.00    --  107.20  82.00-120.00   94
  9  ω     77.00 140.00   0.50    3.00    --  107.20 -82.00 150.00  126
 10  ω    154.00 180.00   0.50    3.00    --  107.20  77.00  60.00   52
 11  ω     62.00 139.00   0.50    3.00    --  107.20 -82.00-120.00  154
 12  ω     81.00 146.00   0.50    3.00    --  107.20  77.00  60.00  130
 13  ω     93.00 118.00   0.50    3.00    --  107.20 -82.00 -60.00   50
 14  ω    100.00 126.00   0.50    3.00    --  107.20 -82.00   0.00   52
 15  ω    100.00 137.00   0.50    3.00    --  107.20  82.00-120.00   74
 16  ω     77.00 184.00   0.50    3.00    --  107.20  77.00   0.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169421000
_diffrn_orient_matrix_UB_12      -0.1773567000
_diffrn_orient_matrix_UB_13      0.0023275000
_diffrn_orient_matrix_UB_21      0.1416137000
_diffrn_orient_matrix_UB_22      -0.0215739000
_diffrn_orient_matrix_UB_23      -0.0008149000
_diffrn_orient_matrix_UB_31      0.0080270000
_diffrn_orient_matrix_UB_32      0.0058390000
_diffrn_orient_matrix_UB_33      0.0679410000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4061
_reflns_number_total             4453
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.2453
_refine_diff_density_min         -0.3728
_refine_diff_density_rms         0.0472
_refine_ls_d_res_high            0.7835
_refine_ls_d_res_low             11.3321
_refine_ls_goodness_of_fit_ref   1.0214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.0214
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+0.7652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1020
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H00H), C6(H00O), C5(H00Q), C4(H00N), C3(H00F), C10(H00C), C11(H00E),
 C12(H00J), C13(H00I), C14(H006), C17(H00D), C18(H00K), C19(H00M), C20(H00G),
 C21(H009), C25(H00P), C26(H00T), C27(H00S), C28(H00R), C29(H00L)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S1 S 0.22995(3) 0.25986(4) 0.455270(13) 0.02649(10) Uani 1.000000 .
C002 C 0.19197(11) 0.56703(14) 0.49031(5) 0.0216(2) Uani 1.000000 .
C003 C 0.26597(11) 0.37021(14) 0.56508(5) 0.0218(2) Uani 1.000000 .
C10 C 0.23247(11) 0.46974(15) 0.61222(5) 0.0226(2) Uani 1.000000 .
C005 C 0.32611(12) 0.22077(14) 0.58371(5) 0.0221(2) Uani 1.000000 .
C006 C 0.24998(12) 0.69916(15) 0.51415(6) 0.0257(3) Uani 1.000000 .
C007 C 0.20249(12) 0.54807(15) 0.65312(6) 0.0246(3) Uani 1.000000 .
C008 C 0.30329(12) 0.33349(15) 0.39282(5) 0.0243(3) Uani 1.000000 .
C009 C 0.27626(12) 0.13131(15) 0.62821(5) 0.0248(3) Uani 1.000000 .
C00A C 0.16736(12) 0.65285(15) 0.69860(6) 0.0255(3) Uani 1.000000 .
C00B C 0.23705(11) 0.41042(14) 0.50793(5) 0.0220(2) Uani 1.000000 .
C00C C 0.09164(12) 0.58567(16) 0.45013(6) 0.0255(3) Uani 1.000000 .
C00D C 0.43659(12) 0.17240(16) 0.55945(6) 0.0277(3) Uani 1.000000 .
C00E C 0.04885(13) 0.73310(17) 0.43541(6) 0.0299(3) Uani 1.000000 .
C00F C 0.39327(12) 0.44918(16) 0.39533(6) 0.0281(3) Uani 1.000000 .
C00G C 0.33326(13) -0.00587(16) 0.64675(6) 0.0297(3) Uani 1.000000 .
C00H C 0.27236(13) 0.26072(17) 0.33920(6) 0.0304(3) Uani 1.000000 .
C00I C 0.20701(14) 0.84651(16) 0.49928(6) 0.0305(3) Uani 1.000000 .
C00J C 0.10577(13) 0.86366(16) 0.46006(6) 0.0314(3) Uani 1.000000 .
C00K C 0.49422(13) 0.03627(18) 0.57878(6) 0.0330(3) Uani 1.000000 .
C00L C 0.22694(13) 0.64947(17) 0.75453(6) 0.0305(3) Uani 1.000000 .
C00M C 0.44205(14) -0.05358(17) 0.62196(6) 0.0321(3) Uani 1.000000 .
C00N C 0.45138(13) 0.49209(19) 0.34414(6) 0.0341(3) Uani 1.000000 .
C00O C 0.33261(14) 0.3030(2) 0.28872(6) 0.0370(3) Uani 1.000000 .
C00P C 0.07536(14) 0.76289(18) 0.68668(7) 0.0356(3) Uani 1.000000 .
C00Q C 0.42172(14) 0.4184(2) 0.29111(6) 0.0384(4) Uani 1.000000 .
C00R C 0.19445(16) 0.7556(2) 0.79751(7) 0.0398(4) Uani 1.000000 .
C00S C 0.10366(16) 0.8646(2) 0.78491(8) 0.0462(4) Uani 1.000000 .
C00T C 0.04442(16) 0.8688(2) 0.72985(8) 0.0466(4) Uani 1.000000 .
H00H H 0.21029(13) 0.18251(17) 0.33728(6) 0.0365(4) Uiso 1.000000 R
H00O H 0.31252(14) 0.2525(2) 0.25235(6) 0.0444(4) Uiso 1.000000 R
H00Q H 0.46258(14) 0.4472(2) 0.25643(6) 0.0461(4) Uiso 1.000000 R
H00N H 0.51175(13) 0.57238(19) 0.34555(6) 0.0409(4) Uiso 1.000000 R
H00F H 0.41491(12) 0.49857(16) 0.43175(6) 0.0337(3) Uiso 1.000000 R
H00C H 0.05252(12) 0.49704(16) 0.43280(6) 0.0306(3) Uiso 1.000000 R
H00E H -0.01988(13) 0.74478(17) 0.40828(6) 0.0359(4) Uiso 1.000000 R
H00J H 0.07560(13) 0.96431(16) 0.45014(6) 0.0377(4) Uiso 1.000000 R
H00I H 0.24683(14) 0.93555(16) 0.51592(6) 0.0366(3) Uiso 1.000000 R
H006 H 0.31955(12) 0.68804(15) 0.54081(6) 0.0308(3) Uiso 1.000000 R
H00D H 0.47254(12) 0.23288(16) 0.52957(6) 0.0332(3) Uiso 1.000000 R
H00K H 0.56972(13) 0.00470(18) 0.56231(6) 0.0396(4) Uiso 1.000000 R
H00M H 0.48078(14) -0.14761(17) 0.63451(6) 0.0385(4) Uiso 1.000000 R
H00G H 0.29752(13) -0.06705(16) 0.67648(6) 0.0356(3) Uiso 1.000000 R
H009 H 0.20263(12) 0.16449(15) 0.64602(5) 0.0297(3) Uiso 1.000000 R
H00P H 0.03371(14) 0.76560(18) 0.64899(7) 0.0428(4) Uiso 1.000000 R
H00T H -0.01785(16) 0.9444(2) 0.72145(8) 0.0559(5) Uiso 1.000000 R
H00S H 0.08180(16) 0.9373(2) 0.81425(8) 0.0554(5) Uiso 1.000000 R
H00R H 0.23478(16) 0.7529(2) 0.83551(7) 0.0477(4) Uiso 1.000000 R
H00L H 0.28968(13) 0.57459(17) 0.76317(6) 0.0366(4) Uiso 1.000000 R


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 C008 1.7679(13) . ?
S1 C00B 1.7628(12) . ?
C002 C006 1.3976(18) . ?
C002 C00B 1.4836(17) . ?
C002 C00C 1.3964(18) . ?
C003 C10 1.4286(17) . ?
C003 C005 1.4952(17) . ?
C003 C00B 1.3658(17) . ?
C10 C007 1.2020(18) . ?
C005 C009 1.3950(17) . ?
C005 C00D 1.3970(18) . ?
C006 C00I 1.3884(19) . ?
C006 H006 0.9500 . ?
C007 C00A 1.4333(17) . ?
C008 C00F 1.3913(19) . ?
C008 C00H 1.3969(18) . ?
C009 C00G 1.3897(19) . ?
C009 H009 0.9500 . ?
C00A C00L 1.3993(19) . ?
C00A C00P 1.392(2) . ?
C00C C00E 1.3877(19) . ?
C00C H00C 0.9500 . ?
C00D C00K 1.3902(19) . ?
C00D H00D 0.9500 . ?
C00E C00J 1.388(2) . ?
C00E H00E 0.9500 . ?
C00F C00N 1.3918(19) . ?
C00F H00F 0.9500 . ?
C00G C00M 1.385(2) . ?
C00G H00G 0.9500 . ?
C00H C00O 1.388(2) . ?
C00H H00H 0.9500 . ?
C00I C00J 1.389(2) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00M 1.386(2) . ?
C00K H00K 0.9500 . ?
C00L C00R 1.392(2) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.386(2) . ?
C00N H00N 0.9500 . ?
C00O C00Q 1.383(2) . ?
C00O H00O 0.9500 . ?
C00P C00T 1.389(2) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R C00S 1.379(3) . ?
C00R H00R 0.9500 . ?
C00S C00T 1.380(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?

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
C00B S1 C008 105.67(6) . . ?
C00B C002 C006 119.96(11) . . ?
C00C C002 C006 118.86(12) . . ?
C00C C002 C00B 121.18(11) . . ?
C005 C003 C10 115.17(11) . . ?
C00B C003 C10 120.21(11) . . ?
C00B C003 C005 124.53(11) . . ?
C007 C10 C003 177.23(13) . . ?
C009 C005 C003 120.30(11) . . ?
C00D C005 C003 120.89(11) . . ?
C00D C005 C009 118.72(12) . . ?
C00I C006 C002 120.70(12) . . ?
H006 C006 C002 119.65(7) . . ?
H006 C006 C00I 119.65(8) . . ?
C00A C007 C10 175.06(14) . . ?
C00F C008 S1 123.97(10) . . ?
C00H C008 S1 115.95(11) . . ?
C00H C008 C00F 119.94(12) . . ?
C00G C009 C005 120.64(12) . . ?
H009 C009 C005 119.68(7) . . ?
H009 C009 C00G 119.68(8) . . ?
C00L C00A C007 120.93(12) . . ?
C00P C00A C007 119.78(12) . . ?
C00P C00A C00L 119.26(12) . . ?
C002 C00B S1 118.80(9) . . ?
C003 C00B S1 117.29(10) . . ?
C003 C00B C002 123.11(11) . . ?
C00E C00C C002 120.28(12) . . ?
H00C C00C C002 119.86(8) . . ?
H00C C00C C00E 119.86(8) . . ?
C00K C00D C005 120.38(13) . . ?
H00D C00D C005 119.81(8) . . ?
H00D C00D C00K 119.81(8) . . ?
C00J C00E C00C 120.46(13) . . ?
H00E C00E C00C 119.77(8) . . ?
H00E C00E C00J 119.77(8) . . ?
C00N C00F C008 119.58(13) . . ?
H00F C00F C008 120.21(8) . . ?
H00F C00F C00N 120.21(9) . . ?
C00M C00G C009 120.13(13) . . ?
H00G C00G C009 119.93(8) . . ?
H00G C00G C00M 119.93(8) . . ?
C00O C00H C008 119.80(14) . . ?
H00H C00H C008 120.10(8) . . ?
H00H C00H C00O 120.10(9) . . ?
C00J C00I C006 119.96(13) . . ?
H00I C00I C006 120.02(8) . . ?
H00I C00I C00J 120.02(8) . . ?
C00I C00J C00E 119.72(13) . . ?
H00J C00J C00E 120.14(8) . . ?
H00J C00J C00I 120.14(8) . . ?
C00M C00K C00D 120.31(13) . . ?
H00K C00K C00D 119.84(8) . . ?
H00K C00K C00M 119.84(8) . . ?
C00R C00L C00A 120.12(14) . . ?
H00L C00L C00A 119.94(8) . . ?
H00L C00L C00R 119.94(10) . . ?
C00K C00M C00G 119.78(13) . . ?
H00M C00M C00G 120.11(8) . . ?
H00M C00M C00K 120.11(8) . . ?
C00Q C00N C00F 120.41(14) . . ?
H00N C00N C00F 119.79(9) . . ?
H00N C00N C00Q 119.79(9) . . ?
C00Q C00O C00H 120.31(14) . . ?
H00O C00O C00H 119.84(9) . . ?
H00O C00O C00Q 119.84(8) . . ?
C00T C00P C00A 120.02(15) . . ?
H00P C00P C00A 119.99(8) . . ?
H00P C00P C00T 119.99(10) . . ?
C00O C00Q C00N 119.95(14) . . ?
H00Q C00Q C00N 120.03(9) . . ?
H00Q C00Q C00O 120.03(8) . . ?
C00S C00R C00L 119.94(15) . . ?
H00R C00R C00L 120.03(10) . . ?
H00R C00R C00S 120.03(9) . . ?
C00T C00S C00R 120.30(14) . . ?
H00S C00S C00R 119.85(9) . . ?
H00S C00S C00T 119.85(9) . . ?
C00S C00T C00P 120.35(16) . . ?
H00T C00T C00P 119.83(10) . . ?
H00T C00T C00S 119.83(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C008 C00F C00N 175.77(11) . . . . ?
S1 C008 C00H C00O -175.07(11) . . . . ?
S1 C00B C002 C006 -145.74(10) . . . . ?
S1 C00B C002 C00C 34.41(11) . . . . ?
S1 C00B C003 C10 -158.13(9) . . . . ?
S1 C00B C003 C005 18.24(12) . . . . ?
C002 C006 C00I C00J -0.37(15) . . . . ?
C002 C00B C003 C10 11.52(14) . . . . ?
C002 C00B C003 C005 -172.11(11) . . . . ?
C002 C00C C00E C00J 0.51(15) . . . . ?
C003 C005 C009 C00G -178.48(12) . . . . ?
C003 C005 C00D C00K 177.48(12) . . . . ?
C005 C009 C00G C00M 1.37(15) . . . . ?
C005 C00D C00K C00M 0.58(16) . . . . ?
C006 C00I C00J C00E -0.70(16) . . . . ?
C007 C00A C00L C00R 177.81(13) . . . . ?
C007 C00A C00P C00T -177.42(15) . . . . ?
C008 C00F C00N C00Q -1.17(16) . . . . ?
C008 C00H C00O C00Q -0.96(16) . . . . ?
C009 C00G C00M C00K 0.29(16) . . . . ?
C00A C00L C00R C00S -0.22(17) . . . . ?
C00A C00P C00T C00S -0.62(19) . . . . ?
C00C C00E C00J C00I 0.63(16) . . . . ?
C00D C00K C00M C00G -1.26(17) . . . . ?
C00F C00N C00Q C00O 0.93(17) . . . . ?
C00H C00O C00Q C00N 0.14(18) . . . . ?
C00L C00R C00S C00T 0.23(19) . . . . ?
C00P C00T C00S C00R 0.2(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.560
_oxdiff_exptl_absorpt_empirical_full_min 0.694
