# Supplementary Information (SI) for ChemComm.
# 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_cmrv_dg_306_autored
_database_code_depnum_ccdc_archive 'CCDC 2372466'
loop_
_audit_author_name
_audit_author_address
'Jatin Patra'
;IIT Bombay
India
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 N2 O'
_chemical_formula_sum            'C20 H18 N2 O'
_chemical_formula_weight         302.36
_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 0.0033 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'

_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                   8.3251(7)
_cell_length_b                   19.6723(16)
_cell_length_c                   10.6280(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.751(10)
_cell_angle_gamma                90
_cell_volume                     1683.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      21.1960
_cell_measurement_theta_min      2.0630
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
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    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1552
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49288
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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    -68.96   0.04   1.00    5.00    --  -19.47  94.56 -34.84   69
  2  ω    -65.46  -0.46   1.00    5.00    --  -15.96  94.56 145.16   65
  3  ω   -108.63  15.37   1.00    5.00    --  -12.98 -59.25 173.08  124
  4  ω   -108.63  15.37   1.00    5.00    --  -12.98 -59.25 -33.92  124
  5  ω    -65.46  -0.46   1.00    5.00    --  -15.96  94.56   1.16   65
  6  φ   -339.92  20.08   1.00    5.00  16.12 -12.98 -59.25    --   360
  7  ω    -65.46  -0.46   1.00    5.00    --  -15.96  94.56  73.16   65
  8  φ    -10.27 349.73   1.00    5.00  77.88 -12.98  31.50    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0048908000
_diffrn_orient_matrix_UB_12      -0.0033161000
_diffrn_orient_matrix_UB_13      -0.0672297000
_diffrn_orient_matrix_UB_21      -0.0133344000
_diffrn_orient_matrix_UB_22      0.0355285000
_diffrn_orient_matrix_UB_23      -0.0080601000
_diffrn_orient_matrix_UB_31      0.0870598000
_diffrn_orient_matrix_UB_32      0.0052661000
_diffrn_orient_matrix_UB_33      0.0127723000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1967
_reflns_number_total             2959
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²+0.2161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00C(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 N001(H001), C007(H007), C00B(H00C), C00D(H00F), C00E(H00G), C00F(H00H),
 C00G(H00I), C00H(H00J), C00I(H00K), C00J(H00L), C00K(H00M), C00L(H00N),
 C00M(H00O), C00N(H00P)
;
_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
N001 N 0.4375(3) 0.59707(11) 0.9604(2) 0.0413(6) Uani 1 1 d . . . . .
H001 H 0.381359 0.558752 0.953231 0.050 Uiso 1 1 calc R U . . .
O002 O 0.2525(3) 0.67101(12) 0.4932(2) 0.0648(7) Uani 1 1 d . . . . .
N003 N 0.6485(3) 0.53317(11) 0.9141(2) 0.0418(6) Uani 1 1 d . . . . .
C004 C 0.5949(3) 0.59593(13) 0.9363(2) 0.0386(6) Uani 1 1 d . . . . .
C005 C 0.2987(3) 0.70897(14) 0.9035(3) 0.0421(7) Uani 1 1 d . . . . .
C006 C 0.3621(3) 0.65767(13) 0.9962(3) 0.0408(7) Uani 1 1 d . . . . .
C007 C 0.6922(3) 0.65511(14) 0.9387(3) 0.0447(7) Uani 1 1 d . . . . .
H007 H 0.651044 0.698596 0.953754 0.054 Uiso 1 1 calc R U . . .
C008 C 0.1480(3) 0.64721(14) 0.5442(3) 0.0450(7) Uani 1 1 d . . . . .
C009 C 0.3023(3) 0.70272(14) 0.7618(3) 0.0452(7) Uani 1 1 d . . . . .
H00A H 0.408995 0.682297 0.756387 0.054 Uiso 1 1 calc R U . . .
H00B H 0.293756 0.748458 0.721805 0.054 Uiso 1 1 calc R U . . .
C00A C 0.0027(3) 0.60552(14) 0.4641(3) 0.0463(7) Uani 1 1 d . . . . .
C00B C 0.8027(3) 0.52826(15) 0.8924(3) 0.0481(7) Uani 1 1 d . . . . .
H00C H 0.840868 0.484652 0.874703 0.058 Uiso 1 1 calc R U . . .
C00C C 0.1571(3) 0.65802(14) 0.6869(3) 0.0452(7) Uani 1 1 d . . . . .
H00D H 0.165811 0.613044 0.729900 0.054 Uiso 1 1 calc R U . . .
H00E H 0.051731 0.679036 0.694009 0.054 Uiso 1 1 calc R U . . .
C00D C 0.2195(3) 0.76510(14) 0.9452(3) 0.0479(7) Uani 1 1 d . . . . .
H00F H 0.178375 0.800783 0.885490 0.057 Uiso 1 1 calc R U . . .
C00E C -0.1137(3) 0.57477(14) 0.5196(3) 0.0503(8) Uani 1 1 d . . . . .
H00G H -0.101181 0.578265 0.610741 0.060 Uiso 1 1 calc R U . . .
C00F C 0.3431(3) 0.66256(15) 1.1242(3) 0.0488(8) Uani 1 1 d . . . . .
H00H H 0.386538 0.627849 1.185566 0.059 Uiso 1 1 calc R U . . .
C00G C 0.9064(3) 0.58354(16) 0.8947(3) 0.0518(8) Uani 1 1 d . . . . .
H00I H 1.013720 0.577784 0.880473 0.062 Uiso 1 1 calc R U . . .
C00H C 0.8500(3) 0.64768(15) 0.9184(3) 0.0498(8) Uani 1 1 d . . . . .
H00J H 0.919084 0.686343 0.920617 0.060 Uiso 1 1 calc R U . . .
C00I C -0.0142(4) 0.59885(15) 0.3294(3) 0.0546(8) Uani 1 1 d . . . . .
H00K H 0.065286 0.618927 0.290672 0.065 Uiso 1 1 calc R U . . .
C00J C 0.1997(3) 0.76971(15) 1.0719(3) 0.0536(8) Uani 1 1 d . . . . .
H00L H 0.144882 0.807821 1.096820 0.064 Uiso 1 1 calc R U . . .
C00K C 0.2607(4) 0.71827(16) 1.1612(3) 0.0563(9) Uani 1 1 d . . . . .
H00M H 0.246588 0.720912 1.247013 0.068 Uiso 1 1 calc R U . . .
C00L C -0.2496(4) 0.53858(15) 0.4425(3) 0.0579(8) Uani 1 1 d . . . . .
H00N H -0.328853 0.517875 0.480681 0.070 Uiso 1 1 calc R U . . .
C00M C -0.2655(4) 0.53374(16) 0.3077(3) 0.0605(9) Uani 1 1 d . . . . .
H00O H -0.357581 0.510398 0.253843 0.073 Uiso 1 1 calc R U . . .
C00N C -0.1476(4) 0.56280(17) 0.2532(3) 0.0620(9) Uani 1 1 d . . . . .
H00P H -0.157970 0.558068 0.162500 0.074 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
N001 H001 0.8800 . ?
N001 C004 1.398(3) . ?
N001 C006 1.443(3) . ?
O002 C008 1.228(3) . ?
N003 C004 1.354(3) . ?
N003 C00B 1.364(3) . ?
C004 C007 1.414(4) . ?
C005 C006 1.415(4) . ?
C005 C009 1.519(4) . ?
C005 C00D 1.414(4) . ?
C006 C00F 1.411(4) . ?
C007 H007 0.9500 . ?
C007 C00H 1.393(4) . ?
C008 C00A 1.529(4) . ?
C008 C00C 1.514(4) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C00C 1.542(4) . ?
C00A C00E 1.394(4) . ?
C00A C00I 1.408(4) . ?
C00B H00C 0.9500 . ?
C00B C00G 1.385(4) . ?
C00C H00D 0.9900 . ?
C00C H00E 0.9900 . ?
C00D H00F 0.9500 . ?
C00D C00J 1.400(4) . ?
C00E H00G 0.9500 . ?
C00E C00L 1.409(4) . ?
C00F H00H 0.9500 . ?
C00F C00K 1.402(4) . ?
C00G H00I 0.9500 . ?
C00G C00H 1.391(4) . ?
C00H H00J 0.9500 . ?
C00I H00K 0.9500 . ?
C00I C00N 1.391(4) . ?
C00J H00L 0.9500 . ?
C00J C00K 1.392(4) . ?
C00K H00M 0.9500 . ?
C00L H00N 0.9500 . ?
C00L C00M 1.408(4) . ?
C00M H00O 0.9500 . ?
C00M C00N 1.383(5) . ?
C00N H00P 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
C004 N001 H001 118.2 . . ?
C004 N001 C006 123.6(2) . . ?
C006 N001 H001 118.2 . . ?
C004 N003 C00B 117.4(2) . . ?
N001 C004 C007 122.9(2) . . ?
N003 C004 N001 114.4(2) . . ?
N003 C004 C007 122.8(2) . . ?
C006 C005 C009 122.3(2) . . ?
C00D C005 C006 117.3(3) . . ?
C00D C005 C009 120.2(2) . . ?
C005 C006 N001 121.0(2) . . ?
C00F C006 N001 118.3(2) . . ?
C00F C006 C005 120.6(3) . . ?
C004 C007 H007 121.0 . . ?
C00H C007 C004 118.0(3) . . ?
C00H C007 H007 121.0 . . ?
O002 C008 C00A 120.5(3) . . ?
O002 C008 C00C 121.9(3) . . ?
C00C C008 C00A 117.7(2) . . ?
C005 C009 H00A 109.6 . . ?
C005 C009 H00B 109.6 . . ?
C005 C009 C00C 110.3(2) . . ?
H00A C009 H00B 108.1 . . ?
C00C C009 H00A 109.6 . . ?
C00C C009 H00B 109.6 . . ?
C00E C00A C008 122.2(3) . . ?
C00E C00A C00I 119.3(3) . . ?
C00I C00A C008 118.5(3) . . ?
N003 C00B H00C 118.3 . . ?
N003 C00B C00G 123.4(3) . . ?
C00G C00B H00C 118.3 . . ?
C008 C00C C009 115.5(2) . . ?
C008 C00C H00D 108.4 . . ?
C008 C00C H00E 108.4 . . ?
C009 C00C H00D 108.4 . . ?
C009 C00C H00E 108.4 . . ?
H00D C00C H00E 107.5 . . ?
C005 C00D H00F 119.0 . . ?
C00J C00D C005 122.0(3) . . ?
C00J C00D H00F 119.0 . . ?
C00A C00E H00G 119.5 . . ?
C00A C00E C00L 121.0(3) . . ?
C00L C00E H00G 119.5 . . ?
C006 C00F H00H 119.8 . . ?
C00K C00F C006 120.4(3) . . ?
C00K C00F H00H 119.8 . . ?
C00B C00G H00I 120.7 . . ?
C00B C00G C00H 118.5(3) . . ?
C00H C00G H00I 120.7 . . ?
C007 C00H H00J 120.1 . . ?
C00G C00H C007 119.9(3) . . ?
C00G C00H H00J 120.1 . . ?
C00A C00I H00K 120.1 . . ?
C00N C00I C00A 119.9(3) . . ?
C00N C00I H00K 120.1 . . ?
C00D C00J H00L 120.1 . . ?
C00K C00J C00D 119.8(3) . . ?
C00K C00J H00L 120.1 . . ?
C00F C00K H00M 120.1 . . ?
C00J C00K C00F 119.8(3) . . ?
C00J C00K H00M 120.1 . . ?
C00E C00L H00N 120.7 . . ?
C00E C00L C00M 118.6(3) . . ?
C00M C00L H00N 120.7 . . ?
C00L C00M H00O 119.8 . . ?
C00N C00M C00L 120.3(3) . . ?
C00N C00M H00O 119.8 . . ?
C00I C00N H00P 119.6 . . ?
C00M C00N C00I 120.9(3) . . ?
C00M C00N H00P 119.6 . . ?

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
N001 C004 C007 C00H 177.5(2) . . . . ?
N001 C006 C00F C00K -175.7(2) . . . . ?
O002 C008 C00A C00E 176.7(3) . . . . ?
O002 C008 C00A C00I -4.0(4) . . . . ?
O002 C008 C00C C009 2.0(4) . . . . ?
N003 C004 C007 C00H -0.6(4) . . . . ?
N003 C00B C00G C00H -1.1(4) . . . . ?
C004 N001 C006 C005 73.7(3) . . . . ?
C004 N001 C006 C00F -110.3(3) . . . . ?
C004 N003 C00B C00G 1.4(4) . . . . ?
C004 C007 C00H C00G 0.9(4) . . . . ?
C005 C006 C00F C00K 0.2(4) . . . . ?
C005 C009 C00C C008 -179.4(2) . . . . ?
C005 C00D C00J C00K 0.7(4) . . . . ?
C006 N001 C004 N003 175.1(2) . . . . ?
C006 N001 C004 C007 -3.2(4) . . . . ?
C006 C005 C009 C00C 80.6(3) . . . . ?
C006 C005 C00D C00J -1.6(4) . . . . ?
C006 C00F C00K C00J -1.1(4) . . . . ?
C008 C00A C00E C00L 177.8(3) . . . . ?
C008 C00A C00I C00N -178.3(3) . . . . ?
C009 C005 C006 N001 1.5(4) . . . . ?
C009 C005 C006 C00F -174.3(2) . . . . ?
C009 C005 C00D C00J 173.9(2) . . . . ?
C00A C008 C00C C009 -177.7(2) . . . . ?
C00A C00E C00L C00M 0.3(4) . . . . ?
C00A C00I C00N C00M 0.6(5) . . . . ?
C00B N003 C004 N001 -178.8(2) . . . . ?
C00B N003 C004 C007 -0.5(4) . . . . ?
C00B C00G C00H C007 -0.1(4) . . . . ?
C00C C008 C00A C00E -3.6(4) . . . . ?
C00C C008 C00A C00I 175.7(2) . . . . ?
C00D C005 C006 N001 177.0(2) . . . . ?
C00D C005 C006 C00F 1.1(4) . . . . ?
C00D C005 C009 C00C -94.6(3) . . . . ?
C00D C00J C00K C00F 0.7(4) . . . . ?
C00E C00A C00I C00N 1.0(4) . . . . ?
C00E C00L C00M C00N 1.4(4) . . . . ?
C00I C00A C00E C00L -1.5(4) . . . . ?
C00L C00M C00N C00I -1.8(5) . . . . ?


_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 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_cmrv_dg_339_autored
_database_code_depnum_ccdc_archive 'CCDC 2372581'
loop_
_audit_author_name
_audit_author_address
'Jatin Patra'
;IIT Bombay
India
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N O3 S'
_chemical_formula_sum            'C23 H19 N O3 S'
_chemical_formula_weight         389.45
_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 0.0033 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'

_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                   9.7427(6)
_cell_length_b                   20.8546(7)
_cell_length_c                   10.5793(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.951(7)
_cell_angle_gamma                90
_cell_volume                     1948.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.6860
_cell_measurement_theta_min      1.9290
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1468
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -102.01 130.99   1.00    4.00   9.41 -12.98 -31.50    --   233
  2  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25  20.08  124
  3  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25 173.08  124
  4  φ    -14.27 177.73   1.00    4.00  77.88 -12.98  31.50    --   192
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075009000
_diffrn_orient_matrix_UB_12      -0.0331667000
_diffrn_orient_matrix_UB_13      -0.0102418000
_diffrn_orient_matrix_UB_21      0.0785585000
_diffrn_orient_matrix_UB_22      0.0018117000
_diffrn_orient_matrix_UB_23      0.0438576000
_diffrn_orient_matrix_UB_31      -0.0147184000
_diffrn_orient_matrix_UB_32      -0.0071541000
_diffrn_orient_matrix_UB_33      0.0587452000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2674
_reflns_number_total             3436
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.046
_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)+(0.0827P)²+0.6910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R)
2.c Idealised Me refined as rotating group:
 C00S(H00C,H00K,H00S)
;
_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
S01 S 0.54475(7) 0.61152(3) 0.86892(7) 0.0330(2) Uani 1 1 d . . . . .
O002 O 0.6592(2) 0.64958(8) 0.8543(2) 0.0400(5) Uani 1 1 d . . . . .
O003 O 0.5853(2) 0.56719(9) 0.98158(19) 0.0400(5) Uani 1 1 d . . . . .
O004 O 0.6164(2) 0.78608(9) 1.0123(2) 0.0434(5) Uani 1 1 d . . . . .
N005 N 0.4231(2) 0.66288(9) 0.8870(2) 0.0318(5) Uani 1 1 d . . . . .
C006 C 0.6179(3) 0.78564(11) 0.8978(3) 0.0329(6) Uani 1 1 d . . . . .
C007 C 0.7500(3) 0.81060(12) 0.8779(3) 0.0336(6) Uani 1 1 d . . . . .
C008 C 0.3772(3) 0.72202(12) 0.8123(3) 0.0329(6) Uani 1 1 d . . . . .
C009 C 0.4414(3) 0.57078(11) 0.7129(3) 0.0329(6) Uani 1 1 d . . . . .
C00A C 0.4807(3) 0.76120(12) 0.7710(3) 0.0342(6) Uani 1 1 d . . . . .
H00A H 0.424103 0.798192 0.714352 0.041 Uiso 1 1 calc R U . . .
H00B H 0.515800 0.734729 0.712690 0.041 Uiso 1 1 calc R U . . .
C00B C 0.1882(3) 0.68918(13) 0.8692(3) 0.0370(7) Uani 1 1 d . . . . .
C00C C 0.3021(3) 0.64234(12) 0.9191(3) 0.0331(6) Uani 1 1 d . . . . .
C00D C 0.2406(3) 0.73809(13) 0.8049(3) 0.0386(7) Uani 1 1 d . . . . .
H00D H 0.186812 0.776099 0.763248 0.046 Uiso 1 1 calc R U . . .
C00E C 0.4442(3) 0.59191(13) 0.5897(3) 0.0399(7) Uani 1 1 d . . . . .
H00E H 0.503189 0.628149 0.589486 0.048 Uiso 1 1 calc R U . . .
C00F C 0.7422(3) 0.82416(13) 0.7472(3) 0.0395(7) Uani 1 1 d . . . . .
H00F H 0.651552 0.815655 0.666665 0.047 Uiso 1 1 calc R U . . .
C00G C 0.8846(3) 0.82209(13) 0.9949(3) 0.0403(7) Uani 1 1 d . . . . .
H00G H 0.891346 0.812525 1.085105 0.048 Uiso 1 1 calc R U . . .
C00H C 0.3541(3) 0.51806(12) 0.7136(3) 0.0388(7) Uani 1 1 d . . . . .
H00H H 0.352965 0.503562 0.798292 0.047 Uiso 1 1 calc R U . . .
C00I C 0.0565(3) 0.68080(15) 0.8892(3) 0.0449(7) Uani 1 1 d . . . . .
H00I H -0.021411 0.712182 0.856992 0.054 Uiso 1 1 calc R U . . .
C00J C 0.2883(3) 0.58741(14) 0.9884(3) 0.0414(7) Uani 1 1 d . . . . .
H00J H 0.366449 0.556163 1.022382 0.050 Uiso 1 1 calc R U . . .
C00K C 0.2697(4) 0.50719(13) 0.4639(3) 0.0439(7) Uani 1 1 d . . . . .
C00L C 0.2691(4) 0.48714(14) 0.5896(3) 0.0456(7) Uani 1 1 d . . . . .
H00L H 0.208741 0.451385 0.589814 0.055 Uiso 1 1 calc R U . . .
C00M C 0.3597(3) 0.55941(13) 0.4669(3) 0.0435(7) Uani 1 1 d . . . . .
H00M H 0.363489 0.573155 0.382762 0.052 Uiso 1 1 calc R U . . .
C00N C 1.0082(4) 0.84724(14) 0.9807(3) 0.0470(8) Uani 1 1 d . . . . .
H00N H 1.099897 0.854922 1.060768 0.056 Uiso 1 1 calc R U . . .
C00O C 0.9980(4) 0.86121(14) 0.8493(3) 0.0492(8) Uani 1 1 d . . . . .
H00O H 1.082948 0.878630 0.839265 0.059 Uiso 1 1 calc R U . . .
C00P C 0.8658(3) 0.85007(15) 0.7330(3) 0.0470(8) Uani 1 1 d . . . . .
H00P H 0.859220 0.860139 0.643057 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.1559(4) 0.58050(16) 1.0054(3) 0.0496(8) Uani 1 1 d . . . . .
H00Q H 0.142511 0.543596 1.051662 0.060 Uiso 1 1 calc R U . . .
C00R C 0.0410(4) 0.62687(17) 0.9558(3) 0.0501(8) Uani 1 1 d . . . . .
H00R H -0.048969 0.620753 0.968591 0.060 Uiso 1 1 calc R U . . .
C00S C 0.1771(4) 0.47242(16) 0.3300(3) 0.0618(10) Uani 1 1 d . . . . .
H00C H 0.186506 0.426055 0.346565 0.093 Uiso 1 1 calc R U . . .
H00K H 0.213863 0.483589 0.259735 0.093 Uiso 1 1 calc R U . . .
H00S H 0.070603 0.484982 0.296637 0.093 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
S01 O002 1.4294(19) . ?
S01 O003 1.4262(19) . ?
S01 N005 1.668(2) . ?
S01 C009 1.749(3) . ?
O004 C006 1.217(3) . ?
N005 C008 1.431(3) . ?
N005 C00C 1.423(3) . ?
C006 C007 1.484(4) . ?
C006 C00A 1.527(4) . ?
C007 C00F 1.382(4) . ?
C007 C00G 1.393(4) . ?
C008 C00A 1.499(4) . ?
C008 C00D 1.341(4) . ?
C009 C00E 1.387(4) . ?
C009 C00H 1.392(4) . ?
C00A H00A 0.9900 . ?
C00A H00B 0.9900 . ?
C00B C00C 1.404(4) . ?
C00B C00D 1.435(4) . ?
C00B C00I 1.397(4) . ?
C00C C00J 1.397(4) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00M 1.387(4) . ?
C00F H00F 0.9500 . ?
C00F C00P 1.385(4) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.378(4) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.380(4) . ?
C00I H00I 0.9500 . ?
C00I C00R 1.369(4) . ?
C00J H00J 0.9500 . ?
C00J C00Q 1.383(4) . ?
C00K C00L 1.397(4) . ?
C00K C00M 1.391(4) . ?
C00K C00S 1.506(4) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00O 1.382(4) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.375(4) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.403(5) . ?
C00R H00R 0.9500 . ?
C00S H00C 0.9800 . ?
C00S H00K 0.9800 . ?
C00S H00S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 S01 N005 106.30(11) . . ?
O002 S01 C009 109.40(12) . . ?
O003 S01 O002 119.79(12) . . ?
O003 S01 N005 106.26(11) . . ?
O003 S01 C009 108.68(12) . . ?
N005 S01 C009 105.45(12) . . ?
C008 N005 S01 124.18(17) . . ?
C00C N005 S01 122.31(17) . . ?
C00C N005 C008 107.1(2) . . ?
O004 C006 C007 120.9(3) . . ?
O004 C006 C00A 120.2(2) . . ?
C007 C006 C00A 118.9(2) . . ?
C00F C007 C006 121.9(3) . . ?
C00F C007 C00G 119.2(3) . . ?
C00G C007 C006 118.9(2) . . ?
N005 C008 C00A 122.6(2) . . ?
C00D C008 N005 108.6(2) . . ?
C00D C008 C00A 128.3(2) . . ?
C00E C009 S01 120.1(2) . . ?
C00E C009 C00H 120.7(3) . . ?
C00H C009 S01 119.2(2) . . ?
C006 C00A H00A 109.2 . . ?
C006 C00A H00B 109.2 . . ?
C008 C00A C006 111.9(2) . . ?
C008 C00A H00A 109.2 . . ?
C008 C00A H00B 109.2 . . ?
H00A C00A H00B 107.9 . . ?
C00C C00B C00D 106.9(2) . . ?
C00I C00B C00C 119.1(3) . . ?
C00I C00B C00D 134.0(3) . . ?
C00B C00C N005 107.7(2) . . ?
C00J C00C N005 130.1(2) . . ?
C00J C00C C00B 122.2(3) . . ?
C008 C00D C00B 109.7(2) . . ?
C008 C00D H00D 125.1 . . ?
C00B C00D H00D 125.1 . . ?
C009 C00E H00E 120.5 . . ?
C009 C00E C00M 119.1(3) . . ?
C00M C00E H00E 120.5 . . ?
C007 C00F H00F 119.8 . . ?
C007 C00F C00P 120.3(3) . . ?
C00P C00F H00F 119.8 . . ?
C007 C00G H00G 119.8 . . ?
C00N C00G C007 120.5(3) . . ?
C00N C00G H00G 119.8 . . ?
C009 C00H H00H 120.4 . . ?
C00L C00H C009 119.1(3) . . ?
C00L C00H H00H 120.4 . . ?
C00B C00I H00I 120.4 . . ?
C00R C00I C00B 119.3(3) . . ?
C00R C00I H00I 120.4 . . ?
C00C C00J H00J 121.5 . . ?
C00Q C00J C00C 117.1(3) . . ?
C00Q C00J H00J 121.5 . . ?
C00L C00K C00S 120.7(3) . . ?
C00M C00K C00L 118.0(3) . . ?
C00M C00K C00S 121.4(3) . . ?
C00H C00L C00K 121.6(3) . . ?
C00H C00L H00L 119.2 . . ?
C00K C00L H00L 119.2 . . ?
C00E C00M C00K 121.6(3) . . ?
C00E C00M H00M 119.2 . . ?
C00K C00M H00M 119.2 . . ?
C00G C00N H00N 120.2 . . ?
C00G C00N C00O 119.6(3) . . ?
C00O C00N H00N 120.2 . . ?
C00N C00O H00O 119.8 . . ?
C00P C00O C00N 120.5(3) . . ?
C00P C00O H00O 119.8 . . ?
C00F C00P H00P 120.1 . . ?
C00O C00P C00F 119.9(3) . . ?
C00O C00P H00P 120.1 . . ?
C00J C00Q H00Q 119.3 . . ?
C00J C00Q C00R 121.4(3) . . ?
C00R C00Q H00Q 119.3 . . ?
C00I C00R C00Q 121.0(3) . . ?
C00I C00R H00R 119.5 . . ?
C00Q C00R H00R 119.5 . . ?
C00K C00S H00C 109.5 . . ?
C00K C00S H00K 109.5 . . ?
C00K C00S H00S 109.5 . . ?
H00C C00S H00K 109.5 . . ?
H00C C00S H00S 109.5 . . ?
H00K C00S H00S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 N005 C008 C00A -33.0(3) . . . . ?
S01 N005 C008 C00D 154.9(2) . . . . ?
S01 N005 C00C C00B -154.85(19) . . . . ?
S01 N005 C00C C00J 26.0(4) . . . . ?
S01 C009 C00E C00M -179.1(2) . . . . ?
S01 C009 C00H C00L 178.1(2) . . . . ?
O002 S01 N005 C008 38.7(2) . . . . ?
O002 S01 N005 C00C -173.14(19) . . . . ?
O002 S01 C009 C00E -19.3(2) . . . . ?
O002 S01 C009 C00H 162.1(2) . . . . ?
O003 S01 N005 C008 167.3(2) . . . . ?
O003 S01 N005 C00C -44.5(2) . . . . ?
O003 S01 C009 C00E -151.8(2) . . . . ?
O003 S01 C009 C00H 29.7(2) . . . . ?
O004 C006 C007 C00F -165.1(3) . . . . ?
O004 C006 C007 C00G 13.3(4) . . . . ?
O004 C006 C00A C008 -17.4(3) . . . . ?
N005 S01 C009 C00E 94.6(2) . . . . ?
N005 S01 C009 C00H -83.9(2) . . . . ?
N005 C008 C00A C006 -63.2(3) . . . . ?
N005 C008 C00D C00B -2.3(3) . . . . ?
N005 C00C C00J C00Q 179.5(3) . . . . ?
C006 C007 C00F C00P 177.1(3) . . . . ?
C006 C007 C00G C00N -177.9(2) . . . . ?
C007 C006 C00A C008 164.6(2) . . . . ?
C007 C00F C00P C00O 1.3(4) . . . . ?
C007 C00G C00N C00O 0.1(4) . . . . ?
C008 N005 C00C C00B -2.0(3) . . . . ?
C008 N005 C00C C00J 178.9(3) . . . . ?
C009 S01 N005 C008 -77.4(2) . . . . ?
C009 S01 N005 C00C 70.8(2) . . . . ?
C009 C00E C00M C00K 1.6(4) . . . . ?
C009 C00H C00L C00K 0.5(4) . . . . ?
C00A C006 C007 C00F 12.9(4) . . . . ?
C00A C006 C007 C00G -168.6(2) . . . . ?
C00A C008 C00D C00B -173.8(3) . . . . ?
C00B C00C C00J C00Q 0.5(4) . . . . ?
C00B C00I C00R C00Q 0.8(5) . . . . ?
C00C N005 C008 C00A 174.8(2) . . . . ?
C00C N005 C008 C00D 2.6(3) . . . . ?
C00C C00B C00D C008 1.0(3) . . . . ?
C00C C00B C00I C00R -0.6(4) . . . . ?
C00C C00J C00Q C00R -0.3(4) . . . . ?
C00D C008 C00A C006 107.3(3) . . . . ?
C00D C00B C00C N005 0.7(3) . . . . ?
C00D C00B C00C C00J 179.9(3) . . . . ?
C00D C00B C00I C00R 179.5(3) . . . . ?
C00E C009 C00H C00L -0.4(4) . . . . ?
C00F C007 C00G C00N 0.6(4) . . . . ?
C00G C007 C00F C00P -1.3(4) . . . . ?
C00G C00N C00O C00P -0.1(4) . . . . ?
C00H C009 C00E C00M -0.6(4) . . . . ?
C00I C00B C00C N005 -179.2(2) . . . . ?
C00I C00B C00C C00J 0.0(4) . . . . ?
C00I C00B C00D C008 -179.1(3) . . . . ?
C00J C00Q C00R C00I -0.3(5) . . . . ?
C00L C00K C00M C00E -1.4(4) . . . . ?
C00M C00K C00L C00H 0.4(5) . . . . ?
C00N C00O C00P C00F -0.6(5) . . . . ?
C00S C00K C00L C00H 179.5(3) . . . . ?
C00S C00K C00M C00E 179.5(3) . . . . ?

_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 3.721
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# 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_cmrv_dg_200_re_autored
_database_code_depnum_ccdc_archive 'CCDC 2372583'
loop_
_audit_author_name
_audit_author_address
'Jatin Patra'
;IIT Bombay
India
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 F N O4 S'
_chemical_formula_sum            'C23 H20 F N O4 S'
_chemical_formula_weight         425.46
_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 0.0033 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'
F F 0.0171 0.0103 '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'

_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                   21.0724(16)
_cell_length_b                   8.3789(4)
_cell_length_c                   11.4598(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.066(6)
_cell_angle_gamma                90
_cell_volume                     1985.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2165
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      20.7210
_cell_measurement_theta_min      2.6160
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40033
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.623
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -78.01 153.99   1.00    4.00   9.41 -12.98 -31.50    --   232
  2  ω    -65.46  -0.46   1.00    4.00    --  -15.96  94.56   1.16   65
  3  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25  20.08  124
  4  φ    -52.21 155.79   1.00    4.00  16.12 -12.98 -59.25    --   208
  5  ω    -55.98   0.02   1.00    4.00    --   -6.49  94.56 -34.84   56
  6  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25  71.08  124
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060272000
_diffrn_orient_matrix_UB_12      -0.0139243000
_diffrn_orient_matrix_UB_13      -0.0579715000
_diffrn_orient_matrix_UB_21      0.0335300000
_diffrn_orient_matrix_UB_22      -0.0072851000
_diffrn_orient_matrix_UB_23      0.0236515000
_diffrn_orient_matrix_UB_31      -0.0039605000
_diffrn_orient_matrix_UB_32      -0.0831565000
_diffrn_orient_matrix_UB_33      0.0076335000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2381
_reflns_number_total             3475
_reflns_odcompleteness_completeness 85.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.42
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+0.5165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00O(H00F,H00G)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
2.d Idealised Me refined as rotating group:
 C00U(H00H,H00L,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
S01 S 0.65444(4) 0.84214(8) 0.86232(7) 0.0263(2) Uani 1 1 d . . . . .
F002 F 0.95398(10) 0.0788(2) 0.42187(17) 0.0446(5) Uani 1 1 d . . . . .
O003 O 0.66975(11) 0.6781(2) 0.89072(18) 0.0312(5) Uani 1 1 d . . . . .
O004 O 0.64562(11) 0.9500(2) 0.95442(17) 0.0314(5) Uani 1 1 d . . . . .
O005 O 0.77543(10) 0.7877(2) 0.64420(19) 0.0327(6) Uani 1 1 d . . . . .
O006 O 0.92209(12) 0.7409(3) 0.6668(2) 0.0439(6) Uani 1 1 d . . . . .
N007 N 0.71431(12) 0.9019(3) 0.8018(2) 0.0284(6) Uani 1 1 d . . . . .
H007 H 0.719826 0.830889 0.748096 0.034 Uiso 1 1 d R U . . .
C008 C 0.76076(15) 1.0679(3) 0.6655(3) 0.0252(7) Uani 1 1 d . . . . .
C009 C 0.58473(15) 0.8476(3) 0.7503(2) 0.0219(7) Uani 1 1 d . . . . .
C00A C 0.72351(15) 1.0548(3) 0.7554(3) 0.0245(7) Uani 1 1 d . . . . .
C00B C 0.78777(15) 0.9239(3) 0.6159(2) 0.0256(7) Uani 1 1 d . . . . .
C00C C 0.53206(16) 0.9400(3) 0.7644(3) 0.0291(8) Uani 1 1 d . . . . .
H00C H 0.534269 1.005336 0.832817 0.035 Uiso 1 1 calc R U . . .
C00D C 0.58258(16) 0.7550(3) 0.6501(3) 0.0285(8) Uani 1 1 d . . . . .
H00D H 0.618973 0.693048 0.640414 0.034 Uiso 1 1 calc R U . . .
C00E C 0.77283(16) 1.2205(3) 0.6249(3) 0.0306(8) Uani 1 1 d . . . . .
H00E H 0.798096 1.231016 0.564993 0.037 Uiso 1 1 calc R U . . .
C00F C 0.89778(16) 0.6911(4) 0.5687(3) 0.0311(8) Uani 1 1 d . . . . .
C00G C 0.47256(16) 0.8422(3) 0.5768(3) 0.0297(8) Uani 1 1 d . . . . .
C00H C 0.91206(15) 0.5271(4) 0.5295(3) 0.0287(7) Uani 1 1 d . . . . .
C00I C 0.47644(16) 0.9361(3) 0.6783(3) 0.0302(8) Uani 1 1 d . . . . .
H00I H 0.440217 0.998441 0.688353 0.036 Uiso 1 1 calc R U . . .
C00J C 0.52683(16) 0.7534(3) 0.5642(3) 0.0301(8) Uani 1 1 d . . . . .
H00J H 0.525401 0.690440 0.494811 0.036 Uiso 1 1 calc R U . . .
C00K C 0.70020(16) 1.1930(3) 0.8011(3) 0.0313(8) Uani 1 1 d . . . . .
H00K H 0.675624 1.185161 0.862194 0.038 Uiso 1 1 calc R U . . .
C00L C 0.85326(16) 0.7927(3) 0.4802(3) 0.0313(8) Uani 1 1 d . . . . .
H00A H 0.813879 0.730214 0.448257 0.038 Uiso 1 1 calc R U . . .
H00B H 0.874983 0.817388 0.413085 0.038 Uiso 1 1 calc R U . . .
C00M C 0.96368(16) 0.2712(4) 0.5744(3) 0.0339(8) Uani 1 1 d . . . . .
H00M H 0.988826 0.199664 0.628864 0.041 Uiso 1 1 calc R U . . .
C00N C 0.94083(16) 0.2272(4) 0.4584(3) 0.0327(8) Uani 1 1 d . . . . .
C00O C 0.83333(17) 0.9475(3) 0.5304(3) 0.0344(8) Uani 1 1 d . . . . .
H00F H 0.872514 1.003670 0.572084 0.041 Uiso 1 1 calc R U . . .
H00G H 0.812120 1.016257 0.464073 0.041 Uiso 1 1 calc R U . . .
C00P C 0.89067(17) 0.4761(4) 0.4130(3) 0.0354(8) Uani 1 1 d . . . . .
H00P H 0.865800 0.546748 0.357387 0.043 Uiso 1 1 calc R U . . .
C00Q C 0.94909(16) 0.4219(4) 0.6095(3) 0.0323(8) Uani 1 1 d . . . . .
H00Q H 0.964433 0.454818 0.689258 0.039 Uiso 1 1 calc R U . . .
C00R C 0.74900(17) 1.3561(3) 0.6696(3) 0.0353(8) Uani 1 1 d . . . . .
H00R H 0.757396 1.458370 0.640214 0.042 Uiso 1 1 calc R U . . .
C00S C 0.71286(17) 1.3414(4) 0.7574(3) 0.0358(8) Uani 1 1 d . . . . .
H00S H 0.696386 1.434532 0.788336 0.043 Uiso 1 1 calc R U . . .
C00T C 0.90456(17) 0.3266(4) 0.3764(3) 0.0384(9) Uani 1 1 d . . . . .
H00T H 0.889555 0.292808 0.296798 0.046 Uiso 1 1 calc R U . . .
C00U C 0.41221(17) 0.8372(4) 0.4833(3) 0.0408(9) Uani 1 1 d . . . . .
H00H H 0.393049 0.730388 0.481028 0.061 Uiso 1 1 calc R U . . .
H00L H 0.422817 0.861880 0.405671 0.061 Uiso 1 1 calc R U . . .
H00N H 0.381293 0.916012 0.502010 0.061 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
S01 O003 1.435(2) . ?
S01 O004 1.428(2) . ?
S01 N007 1.630(3) . ?
S01 C009 1.756(3) . ?
F002 C00N 1.358(3) . ?
O005 C00B 1.228(3) . ?
O006 C00F 1.216(4) . ?
N007 H007 0.8800 . ?
N007 C00A 1.415(4) . ?
C008 C00A 1.415(4) . ?
C008 C00B 1.492(4) . ?
C008 C00E 1.401(4) . ?
C009 C00C 1.388(4) . ?
C009 C00D 1.379(4) . ?
C00A C00K 1.398(4) . ?
C00B C00O 1.510(4) . ?
C00C H00C 0.9500 . ?
C00C C00I 1.380(4) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.381(4) . ?
C00E H00E 0.9500 . ?
C00E C00R 1.379(4) . ?
C00F C00H 1.494(4) . ?
C00F C00L 1.505(4) . ?
C00G C00I 1.394(4) . ?
C00G C00J 1.395(4) . ?
C00G C00U 1.498(4) . ?
C00H C00P 1.392(4) . ?
C00H C00Q 1.397(4) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00S 1.386(4) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00L C00O 1.511(4) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.375(4) . ?
C00M C00Q 1.378(4) . ?
C00N C00T 1.373(4) . ?
C00O H00F 0.9900 . ?
C00O H00G 0.9900 . ?
C00P H00P 0.9500 . ?
C00P C00T 1.370(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00S 1.379(5) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00H 0.9800 . ?
C00U H00L 0.9800 . ?
C00U H00N 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S01 N007 103.41(13) . . ?
O003 S01 C009 108.12(13) . . ?
O004 S01 O003 119.60(13) . . ?
O004 S01 N007 109.92(13) . . ?
O004 S01 C009 108.32(13) . . ?
N007 S01 C009 106.75(13) . . ?
S01 N007 H007 107.9 . . ?
C00A N007 S01 127.7(2) . . ?
C00A N007 H007 107.6 . . ?
C00A C008 C00B 121.4(2) . . ?
C00E C008 C00A 118.3(3) . . ?
C00E C008 C00B 120.3(3) . . ?
C00C C009 S01 120.3(2) . . ?
C00D C009 S01 118.9(2) . . ?
C00D C009 C00C 120.8(3) . . ?
N007 C00A C008 118.6(2) . . ?
C00K C00A N007 121.7(3) . . ?
C00K C00A C008 119.5(3) . . ?
O005 C00B C008 122.4(3) . . ?
O005 C00B C00O 119.1(3) . . ?
C008 C00B C00O 118.5(2) . . ?
C009 C00C H00C 120.3 . . ?
C00I C00C C009 119.5(3) . . ?
C00I C00C H00C 120.3 . . ?
C009 C00D H00D 120.4 . . ?
C009 C00D C00J 119.1(3) . . ?
C00J C00D H00D 120.4 . . ?
C008 C00E H00E 119.1 . . ?
C00R C00E C008 121.7(3) . . ?
C00R C00E H00E 119.1 . . ?
O006 C00F C00H 121.3(3) . . ?
O006 C00F C00L 121.7(3) . . ?
C00H C00F C00L 116.9(3) . . ?
C00I C00G C00J 118.0(3) . . ?
C00I C00G C00U 121.2(3) . . ?
C00J C00G C00U 120.8(3) . . ?
C00P C00H C00F 121.6(3) . . ?
C00P C00H C00Q 118.3(3) . . ?
C00Q C00H C00F 120.1(3) . . ?
C00C C00I C00G 121.1(3) . . ?
C00C C00I H00I 119.5 . . ?
C00G C00I H00I 119.5 . . ?
C00D C00J C00G 121.6(3) . . ?
C00D C00J H00J 119.2 . . ?
C00G C00J H00J 119.2 . . ?
C00A C00K H00K 119.9 . . ?
C00S C00K C00A 120.1(3) . . ?
C00S C00K H00K 119.9 . . ?
C00F C00L H00A 108.7 . . ?
C00F C00L H00B 108.7 . . ?
C00F C00L C00O 114.3(3) . . ?
H00A C00L H00B 107.6 . . ?
C00O C00L H00A 108.7 . . ?
C00O C00L H00B 108.7 . . ?
C00N C00M H00M 120.9 . . ?
C00N C00M C00Q 118.1(3) . . ?
C00Q C00M H00M 120.9 . . ?
F002 C00N C00M 119.3(3) . . ?
F002 C00N C00T 117.7(3) . . ?
C00T C00N C00M 123.0(3) . . ?
C00B C00O C00L 113.1(2) . . ?
C00B C00O H00F 109.0 . . ?
C00B C00O H00G 109.0 . . ?
C00L C00O H00F 109.0 . . ?
C00L C00O H00G 109.0 . . ?
H00F C00O H00G 107.8 . . ?
C00H C00P H00P 119.2 . . ?
C00T C00P C00H 121.7(3) . . ?
C00T C00P H00P 119.2 . . ?
C00H C00Q H00Q 119.5 . . ?
C00M C00Q C00H 121.0(3) . . ?
C00M C00Q H00Q 119.5 . . ?
C00E C00R H00R 120.4 . . ?
C00E C00R C00S 119.3(3) . . ?
C00S C00R H00R 120.4 . . ?
C00K C00S H00S 119.5 . . ?
C00R C00S C00K 121.0(3) . . ?
C00R C00S H00S 119.5 . . ?
C00N C00T H00T 121.0 . . ?
C00P C00T C00N 118.0(3) . . ?
C00P C00T H00T 121.0 . . ?
C00G C00U H00H 109.5 . . ?
C00G C00U H00L 109.5 . . ?
C00G C00U H00N 109.5 . . ?
H00H C00U H00L 109.5 . . ?
H00H C00U H00N 109.5 . . ?
H00L C00U H00N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 N007 C00A C008 -153.8(2) . . . . ?
S01 N007 C00A C00K 30.1(4) . . . . ?
S01 C009 C00C C00I -176.5(2) . . . . ?
S01 C009 C00D C00J 177.2(2) . . . . ?
F002 C00N C00T C00P 179.5(3) . . . . ?
O003 S01 N007 C00A 179.1(2) . . . . ?
O003 S01 C009 C00C 127.6(2) . . . . ?
O003 S01 C009 C00D -50.4(3) . . . . ?
O004 S01 N007 C00A -52.1(3) . . . . ?
O004 S01 C009 C00C -3.4(3) . . . . ?
O004 S01 C009 C00D 178.6(2) . . . . ?
O005 C00B C00O C00L 5.8(4) . . . . ?
O006 C00F C00H C00P -172.3(3) . . . . ?
O006 C00F C00H C00Q 6.1(5) . . . . ?
O006 C00F C00L C00O -9.5(5) . . . . ?
N007 S01 C009 C00C -121.7(2) . . . . ?
N007 S01 C009 C00D 60.3(2) . . . . ?
N007 C00A C00K C00S 176.8(3) . . . . ?
C008 C00A C00K C00S 0.8(5) . . . . ?
C008 C00B C00O C00L -175.8(3) . . . . ?
C008 C00E C00R C00S 0.6(5) . . . . ?
C009 S01 N007 C00A 65.1(3) . . . . ?
C009 C00C C00I C00G -0.7(4) . . . . ?
C009 C00D C00J C00G -0.6(4) . . . . ?
C00A C008 C00B O005 5.2(4) . . . . ?
C00A C008 C00B C00O -173.1(3) . . . . ?
C00A C008 C00E C00R -0.5(5) . . . . ?
C00A C00K C00S C00R -0.7(5) . . . . ?
C00B C008 C00A N007 2.6(4) . . . . ?
C00B C008 C00A C00K 178.7(3) . . . . ?
C00B C008 C00E C00R -179.5(3) . . . . ?
C00C C009 C00D C00J -0.8(4) . . . . ?
C00D C009 C00C C00I 1.4(4) . . . . ?
C00E C008 C00A N007 -176.3(3) . . . . ?
C00E C008 C00A C00K -0.2(4) . . . . ?
C00E C008 C00B O005 -175.9(3) . . . . ?
C00E C008 C00B C00O 5.8(4) . . . . ?
C00E C00R C00S C00K 0.0(5) . . . . ?
C00F C00H C00P C00T 179.0(3) . . . . ?
C00F C00H C00Q C00M -178.9(3) . . . . ?
C00F C00L C00O C00B -70.4(4) . . . . ?
C00H C00F C00L C00O 171.9(3) . . . . ?
C00H C00P C00T C00N -0.3(5) . . . . ?
C00I C00G C00J C00D 1.3(4) . . . . ?
C00J C00G C00I C00C -0.7(4) . . . . ?
C00L C00F C00H C00P 6.4(5) . . . . ?
C00L C00F C00H C00Q -175.3(3) . . . . ?
C00M C00N C00T C00P -0.1(5) . . . . ?
C00N C00M C00Q C00H 0.1(5) . . . . ?
C00P C00H C00Q C00M -0.5(5) . . . . ?
C00Q C00H C00P C00T 0.6(5) . . . . ?
C00Q C00M C00N F002 -179.3(3) . . . . ?
C00Q C00M C00N C00T 0.3(5) . . . . ?
C00U C00G C00I C00C 179.8(3) . . . . ?
C00U C00G C00J C00D -179.2(3) . . . . ?

_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 2.871
_oxdiff_exptl_absorpt_empirical_full_min 0.342
