# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

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

data_aks82
_database_code_depnum_ccdc_archive 'CCDC 2088890'
loop_
_audit_author_name
_audit_author_address
'Kallol Mukherjee'
;University of Hyderabad
India
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 N2 O4 S'
_chemical_formula_sum            'C28 H28 N2 O4 S'
_chemical_formula_weight         488.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
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      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   22.7073(5)
_cell_length_b                   22.7073(5)
_cell_length_c                   9.0908(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4059.4(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    15371
_cell_measurement_temperature    292(110)
_cell_measurement_theta_max      21.7740
_cell_measurement_theta_min      2.0640
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            39105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292(110)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  22.00   0.50   12.00    --  -14.97 -94.00  30.00  112
  2  ω     19.00  69.00   0.50   12.00    --   16.22-125.00   0.00  100
  3  ω     16.00  74.00   0.50   12.00    --   16.22-136.00 -38.00  116
  4  ω    -23.00  42.00   0.50   12.00    --  -14.97  45.00  90.00  130
  5  ω     42.00  68.00   0.50   12.00    --   16.22  45.00  90.00   52
  6  ω    -10.00  90.00   0.50   12.00    --   16.22  30.00  90.00  200
  7  ω     -4.00  21.00   0.50   12.00    --   16.22  45.00  90.00   50
  8  ω    -55.00 -30.00   0.50   12.00    --  -14.97 136.00  26.00   50
  9  ω     45.00  70.00   0.50   12.00    --   16.22-133.00 139.00   50
 10  ω    -33.00  22.00   0.50   12.00    --  -14.97 -94.00 150.00  110
 11  ω    -53.00  34.00   0.50   12.00    --   16.22 -45.00 -90.00  174
 12  ω     41.00  81.00   0.50   12.00    --   16.22  45.00-120.00   80
 13  ω      4.00  29.00   0.50   12.00    --   16.22  45.00-120.00   50
 14  ω    -57.00  -1.00   0.50   12.00    --   16.22 -30.00-180.00  112
 15  ω    -67.00 -42.00   0.50   12.00    --  -14.97 133.00-152.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0358485000
_diffrn_orient_matrix_UB_12      0.0213650000
_diffrn_orient_matrix_UB_13      -0.0007447000
_diffrn_orient_matrix_UB_21      -0.0038668000
_diffrn_orient_matrix_UB_22      0.0286932000
_diffrn_orient_matrix_UB_23      0.0130022000
_diffrn_orient_matrix_UB_31      0.0010128000
_diffrn_orient_matrix_UB_32      -0.0046122000
_diffrn_orient_matrix_UB_33      0.0769152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                3797
_reflns_number_total             5690
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C4(H4), C16(H16), C22(H22), C20(H20), C21(H21), C8(H8),
 C11(H11), C9(H9), C14(H14), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,
 H26C), C23(H23A,H23B,H23C)
;
_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
S1 S 0.93426(5) 0.60616(5) 0.35441(13) 0.0570(3) Uani 1 1 d . . . . .
O1 O 0.89513(13) 0.63940(15) 0.3412(4) 0.0719(8) Uani 1 1 d . . . . .
O2 O 0.81178(15) 0.48031(15) 0.3239(4) 0.0798(10) Uani 1 1 d . . . . .
O3 O 0.85784(14) 0.45084(16) 0.1408(4) 0.0849(11) Uani 1 1 d . . . . .
N1 N 0.92214(17) 0.54939(19) 0.2452(4) 0.0651(10) Uani 1 1 d . . . . .
N2 N 0.97900(19) 0.56182(19) 0.5606(5) 0.0718(10) Uani 1 1 d . . . . .
O4 O 1.16477(18) 0.6888(2) 0.1007(5) 0.1009(12) Uani 1 1 d . . . . .
C24 C 0.8586(2) 0.4925(2) 0.2442(5) 0.0606(11) Uani 1 1 d . . . . .
C6 C 1.0513(2) 0.7267(2) 0.4079(5) 0.0642(11) Uani 1 1 d . . . . .
C3 C 1.1245(2) 0.6993(3) 0.1974(5) 0.0687(11) Uani 1 1 d . . . . .
C17 C 0.9306(2) 0.5779(2) 0.5409(5) 0.0593(10) Uani 1 1 d . . . . .
C2 C 1.0572(2) 0.6520(2) 0.2240(5) 0.0625(11) Uani 1 1 d . . . . .
H2 H 1.036148 0.611227 0.172326 0.075 Uiso 1 1 calc R . . . .
C1 C 1.02141(19) 0.6659(2) 0.3281(4) 0.0558(10) Uani 1 1 d . . . . .
C25 C 0.7955(2) 0.3892(2) 0.0942(6) 0.0769(14) Uani 1 1 d . . . . .
C5 C 1.1192(2) 0.7726(2) 0.3738(6) 0.0796(14) Uani 1 1 d . . . . .
H5 H 1.140854 0.814028 0.423157 0.096 Uiso 1 1 calc R . . . .
C7 C 1.0148(3) 0.7451(2) 0.5208(7) 0.0797(14) Uani 1 1 d . . . . .
C15 C 0.9853(3) 0.7492(3) 0.7752(7) 0.0878(16) Uani 1 1 d . . . . .
C4 C 1.1548(2) 0.7600(2) 0.2738(6) 0.0802(15) Uani 1 1 d . . . . .
H4 H 1.199997 0.792154 0.255639 0.096 Uiso 1 1 calc R . . . .
C16 C 1.0203(3) 0.7324(2) 0.6597(7) 0.0872(16) Uani 1 1 d . . . . .
H16 H 1.046342 0.712729 0.685301 0.105 Uiso 1 1 calc R . . . .
C10 C 0.9497(3) 0.7789(3) 0.7356(8) 0.0937(17) Uani 1 1 d . . . . .
C22 C 0.9852(3) 0.5437(3) 0.6967(7) 0.0922(16) Uani 1 1 d . . . . .
H22 H 1.018880 0.532642 0.714105 0.111 Uiso 1 1 calc R . . . .
C18 C 0.8856(2) 0.5751(2) 0.6480(6) 0.0757(14) Uani 1 1 d . . . . .
C20 C 0.8970(4) 0.5554(3) 0.7874(7) 0.1000(19) Uani 1 1 d . . . . .
H20 H 0.869485 0.552748 0.865883 0.120 Uiso 1 1 calc R . . . .
C21 C 0.9461(4) 0.5406(3) 0.8099(7) 0.107(2) Uani 1 1 d . . . . .
H21 H 0.953005 0.528156 0.903020 0.128 Uiso 1 1 calc R . . . .
C19 C 0.8299(3) 0.5914(3) 0.6230(7) 0.1005(18) Uani 1 1 d . . . . .
H19A H 0.849454 0.638484 0.597283 0.151 Uiso 1 1 calc GR . . . .
H19B H 0.803512 0.582338 0.711276 0.151 Uiso 1 1 calc GR . . . .
H19C H 0.801059 0.563656 0.544517 0.151 Uiso 1 1 calc GR . . . .
C8 C 0.9781(3) 0.7778(3) 0.4829(7) 0.0943(17) Uani 1 1 d . . . . .
H8 H 0.975134 0.787350 0.384619 0.113 Uiso 1 1 calc R . . . .
C27 C 0.7478(3) 0.4098(3) 0.0284(8) 0.0997(17) Uani 1 1 d . . . . .
H27A H 0.738179 0.435069 0.099700 0.150 Uiso 1 1 calc GR . . . .
H27B H 0.706301 0.369969 0.000182 0.150 Uiso 1 1 calc GR . . . .
H27C H 0.768596 0.437714 -0.056580 0.150 Uiso 1 1 calc GR . . . .
C11 C 0.9133(4) 0.7933(4) 0.8497(12) 0.128(3) Uani 1 1 d . . . . .
H11 H 0.887857 0.813653 0.824907 0.154 Uiso 1 1 calc R . . . .
C9 C 0.9470(4) 0.7958(3) 0.5869(9) 0.111(2) Uani 1 1 d . . . . .
H9 H 0.924325 0.818768 0.560712 0.134 Uiso 1 1 calc R . . . .
C28 C 0.8232(3) 0.3607(4) -0.0199(9) 0.137(3) Uani 1 1 d . . . . .
H28A H 0.846044 0.393899 -0.095658 0.205 Uiso 1 1 calc GR . . . .
H28B H 0.786310 0.320315 -0.062233 0.205 Uiso 1 1 calc GR . . . .
H28C H 0.854609 0.349792 0.025937 0.205 Uiso 1 1 calc GR . . . .
C26 C 0.7623(3) 0.3397(3) 0.2195(8) 0.1017(19) Uani 1 1 d . . . . .
H26A H 0.794555 0.329130 0.262561 0.153 Uiso 1 1 calc GR . . . .
H26B H 0.724036 0.298739 0.183064 0.153 Uiso 1 1 calc GR . . . .
H26C H 0.747243 0.359717 0.292642 0.153 Uiso 1 1 calc GR . . . .
C14 C 0.9881(5) 0.7327(3) 0.9200(9) 0.123(2) Uani 1 1 d . . . . .
H14 H 1.013195 0.712065 0.945343 0.147 Uiso 1 1 calc R . . . .
C12 C 0.9164(5) 0.7773(4) 0.9875(13) 0.147(4) Uani 1 1 d . . . . .
H12 H 0.893289 0.786547 1.060196 0.176 Uiso 1 1 calc R . . . .
C13 C 0.9548(6) 0.7462(4) 1.0247(10) 0.146(3) Uani 1 1 d . . . . .
H13 H 0.957020 0.734967 1.122110 0.176 Uiso 1 1 calc R . . . .
C23 C 1.1404(4) 0.6202(4) 0.0515(9) 0.130(2) Uani 1 1 d . . . . .
H23A H 1.109685 0.610219 -0.029387 0.195 Uiso 1 1 calc GR . . . .
H23B H 1.117127 0.589182 0.130782 0.195 Uiso 1 1 calc GR . . . .
H23C H 1.178190 0.615348 0.020462 0.195 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.430(3) . ?
S1 N1 1.539(4) . ?
S1 C17 1.800(5) . ?
S1 C1 1.769(4) . ?
O2 C24 1.199(5) . ?
O3 C24 1.328(5) . ?
O3 C25 1.470(5) . ?
N1 C24 1.373(5) . ?
N2 C17 1.331(6) . ?
N2 C22 1.333(7) . ?
O4 C3 1.374(6) . ?
O4 C23 1.439(7) . ?
C6 C1 1.398(6) . ?
C6 C5 1.398(6) . ?
C6 C7 1.504(7) . ?
C3 C2 1.380(6) . ?
C3 C4 1.380(7) . ?
C17 C18 1.390(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.383(6) . ?
C25 C27 1.503(7) . ?
C25 C28 1.514(7) . ?
C25 C26 1.511(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.339(7) . ?
C7 C16 1.314(8) . ?
C7 C8 1.409(8) . ?
C15 C16 1.478(8) . ?
C15 C10 1.336(8) . ?
C15 C14 1.379(10) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C10 C11 1.461(10) . ?
C10 C9 1.413(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.338(9) . ?
C18 C20 1.411(9) . ?
C18 C19 1.502(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.331(9) . ?
C21 H21 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.359(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.315(13) . ?
C9 H9 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.343(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.411(13) . ?
C13 H13 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 119.3(2) . . ?
O1 S1 C17 109.7(2) . . ?
O1 S1 C1 109.61(19) . . ?
N1 S1 C17 110.6(2) . . ?
N1 S1 C1 102.60(19) . . ?
C1 S1 C17 103.62(18) . . ?
C24 O3 C25 123.1(3) . . ?
C24 N1 S1 117.1(3) . . ?
C17 N2 C22 116.0(5) . . ?
C3 O4 C23 117.3(4) . . ?
O2 C24 O3 124.6(4) . . ?
O2 C24 N1 127.4(4) . . ?
O3 C24 N1 107.9(4) . . ?
C1 C6 C7 124.4(4) . . ?
C5 C6 C1 115.6(4) . . ?
C5 C6 C7 120.0(4) . . ?
O4 C3 C2 123.5(5) . . ?
O4 C3 C4 116.9(4) . . ?
C2 C3 C4 119.6(5) . . ?
N2 C17 S1 109.1(3) . . ?
N2 C17 C18 125.6(5) . . ?
C18 C17 S1 125.2(4) . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C6 C1 S1 119.5(3) . . ?
C2 C1 S1 118.5(3) . . ?
C2 C1 C6 122.0(4) . . ?
O3 C25 C27 108.5(4) . . ?
O3 C25 C28 101.4(4) . . ?
O3 C25 C26 112.1(4) . . ?
C27 C25 C28 112.2(6) . . ?
C27 C25 C26 111.3(4) . . ?
C26 C25 C28 111.0(5) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 C6 123.3(5) . . ?
C4 C5 H5 118.3 . . ?
C16 C7 C6 117.9(5) . . ?
C16 C7 C8 119.8(6) . . ?
C8 C7 C6 122.2(6) . . ?
C10 C15 C16 118.7(6) . . ?
C10 C15 C14 121.1(6) . . ?
C14 C15 C16 120.3(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C7 C16 C15 120.1(6) . . ?
C7 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C10 C11 118.3(7) . . ?
C15 C10 C9 120.8(6) . . ?
C9 C10 C11 120.9(7) . . ?
N2 C22 H22 118.0 . . ?
N2 C22 C21 124.1(6) . . ?
C21 C22 H22 118.0 . . ?
C17 C18 C20 113.3(5) . . ?
C17 C18 C19 125.0(5) . . ?
C20 C18 C19 121.6(5) . . ?
C18 C20 H20 119.1 . . ?
C21 C20 C18 121.9(6) . . ?
C21 C20 H20 119.1 . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 119.1(6) . . ?
C20 C21 H21 120.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H11 120.0 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.5(8) . . ?
C13 C14 H14 119.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(8) . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.568 277.3 71.8 ?

_olex2_submission_original_sample_id AKS82
_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 1.624
_oxdiff_exptl_absorpt_empirical_full_min 0.633
####################################################################### 
# 
# 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_AKS95
_audit_block_doi                 10.5517/ccdc.csd.cc28st1y
_database_code_depnum_ccdc_archive 'CCDC 2109210'
loop_
_audit_author_name
_audit_author_address
'kallol Mukherjee'
;University of Hyderabad
India
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_chemical_formula_moiety         'C25 H32 N2 O5 S'
_chemical_formula_sum            'C25 H32 N2 O5 S'
_chemical_formula_weight         472.61
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C H N O S'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   9.2225(2)
_cell_length_b                   15.1104(3)
_cell_length_c                   18.1484(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2529.08(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14452
_cell_measurement_temperature    111(15)
_cell_measurement_theta_max      26.7550
_cell_measurement_theta_min      2.2360
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.2411
_exptl_crystal_description       block
_exptl_crystal_F_000             1008.9858
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17182
_diffrn_reflns_theta_full        26.3699
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00   4.00   0.50   25.00    --  -14.97 -94.00  60.00   78
  2  ω    -53.00  43.00   0.50   25.00    --   16.22 -61.00  60.00  192
  3  ω    -34.00  13.00   0.50   25.00    --  -14.97 -94.00 120.00   94
  4  ω     43.00  80.00   0.50   25.00    --   16.22  35.00 142.00   74
  5  ω    -60.00   2.00   0.50   25.00    --  -14.97 110.00  -4.00  124
  6  ω    -51.00  44.00   0.50   25.00    --  -14.97  92.00 -90.00  190
  7  ω    -35.00  14.00   0.50   25.00    --   16.22 -94.00   0.00   98
  8  ω    -44.00  38.00   0.50   25.00    --   16.22 -45.00-150.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0466965000
_diffrn_orient_matrix_UB_12      -0.0093118000
_diffrn_orient_matrix_UB_13      -0.0301022000
_diffrn_orient_matrix_UB_21      -0.0589591000
_diffrn_orient_matrix_UB_22      -0.0187498000
_diffrn_orient_matrix_UB_23      -0.0196079000
_diffrn_orient_matrix_UB_31      -0.0161501000
_diffrn_orient_matrix_UB_32      0.0419916000
_diffrn_orient_matrix_UB_33      -0.0154140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.972
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                4889
_reflns_number_total             5105
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3602
_refine_diff_density_min         -0.2472
_refine_diff_density_rms         0.0382
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             9.0742
_refine_ls_goodness_of_fit_ref   1.0345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.0345
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+0.5513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0749
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C2(H2), C3(H3), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C23(H23a,H23b,H23c), C25(H25a,H25b,H25c), C24(H24a,H24b,
 H24c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,
 H14b,H14c)
;
_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 0.68374(4) 0.66571(2) 0.17588(2) 0.01478(9) Uani 1.000000 .
O1 O 0.83340(12) 0.44803(7) 0.21805(6) 0.0213(2) Uani 1.000000 .
O3 O 0.78737(12) 0.71388(7) 0.13187(6) 0.0200(2) Uani 1.000000 .
O2 O 0.95018(13) 0.57998(8) 0.22375(7) 0.0263(3) Uani 1.000000 .
O5 O 0.29986(14) 0.99972(8) 0.09605(6) 0.0290(3) Uani 1.000000 .
O4 O 0.48788(15) 0.92640(9) 0.04754(6) 0.0329(3) Uani 1.000000 .
N1 N 0.70549(14) 0.56618(8) 0.19239(7) 0.0170(3) Uani 1.000000 .
N2 N 0.52526(16) 0.69277(9) 0.06092(8) 0.0245(3) Uani 1.000000 .
C6 C 0.58433(16) 0.81083(10) 0.25438(8) 0.0162(3) Uani 1.000000 .
C9 C 0.40213(18) 0.95047(10) 0.10299(9) 0.0197(3) Uani 1.000000 .
C5 C 0.54692(16) 0.85106(9) 0.32093(9) 0.0175(3) Uani 1.000000 .
H5 H 0.50246(16) 0.90629(9) 0.31977(9) 0.0210(4) Uiso 1.000000 R
C7 C 0.55109(16) 0.85386(9) 0.18349(8) 0.0161(3) Uani 1.000000 .
H7 H 0.60966(16) 0.84100(9) 0.14318(8) 0.0193(4) Uiso 1.000000 R
C21 C 0.84204(17) 0.53661(10) 0.21294(8) 0.0172(3) Uani 1.000000 .
C1 C 0.64966(16) 0.72637(10) 0.25805(8) 0.0157(3) Uani 1.000000 .
C15 C 0.50951(17) 0.66608(10) 0.13007(8) 0.0176(3) Uani 1.000000 .
C16 C 0.37929(17) 0.64417(10) 0.16444(9) 0.0197(3) Uani 1.000000 .
C8 C 0.44222(17) 0.90985(10) 0.17420(9) 0.0196(3) Uani 1.000000 .
H8 H 0.38718(17) 0.92465(10) 0.21533(9) 0.0236(4) Uiso 1.000000 R
C4 C 0.57365(17) 0.81162(10) 0.38927(8) 0.0178(3) Uani 1.000000 .
C2 C 0.67796(16) 0.68643(9) 0.32493(8) 0.0179(3) Uani 1.000000 .
H2 H 0.72118(16) 0.63086(9) 0.32645(8) 0.0215(4) Uiso 1.000000 R
C20 C 0.36369(19) 0.61144(12) 0.24225(9) 0.0262(4) Uani 1.000000 .
H20a H 0.4392(8) 0.5696(6) 0.2527(2) 0.0393(6) Uiso 1.000000 GR
H20b H 0.3709(13) 0.66047(16) 0.27569(10) 0.0393(6) Uiso 1.000000 GR
H20c H 0.2710(6) 0.5834(7) 0.2480(2) 0.0393(6) Uiso 1.000000 GR
C3 C 0.64173(18) 0.72947(11) 0.38980(8) 0.0200(3) Uani 1.000000 .
H3 H 0.66340(18) 0.70285(11) 0.43467(8) 0.0240(4) Uiso 1.000000 R
C22 C 0.96156(18) 0.39361(11) 0.23763(10) 0.0251(4) Uani 1.000000 .
C17 C 0.25573(19) 0.65607(11) 0.12066(10) 0.0269(4) Uani 1.000000 .
H17 H 0.16449(19) 0.64427(11) 0.14015(10) 0.0323(5) Uiso 1.000000 R
C18 C 0.2682(2) 0.68508(12) 0.04902(10) 0.0319(4) Uani 1.000000 .
H18 H 0.1861(2) 0.69355(12) 0.02014(10) 0.0383(5) Uiso 1.000000 R
C11 C 0.5301(2) 0.86052(11) 0.45997(9) 0.0248(4) Uani 1.000000 .
C19 C 0.4044(2) 0.70136(12) 0.02078(10) 0.0320(4) Uani 1.000000 .
H19 H 0.4126(2) 0.71903(12) -0.02813(10) 0.0384(5) Uiso 1.000000 R
C23 C 1.07328(18) 0.40077(12) 0.17725(11) 0.0301(4) Uani 1.000000 .
H23a H 1.0292(4) 0.3867(8) 0.13078(14) 0.0452(6) Uiso 1.000000 GR
H23b H 1.1106(10) 0.4600(3) 0.1757(5) 0.0452(6) Uiso 1.000000 GR
H23c H 1.1511(7) 0.3602(6) 0.1868(4) 0.0452(6) Uiso 1.000000 GR
C25 C 1.0206(2) 0.41989(14) 0.31249(10) 0.0377(5) Uani 1.000000 .
H25a H 1.0625(14) 0.4779(4) 0.3095(2) 0.0565(7) Uiso 1.000000 GR
H25b H 0.9431(4) 0.4201(9) 0.3479(2) 0.0565(7) Uiso 1.000000 GR
H25c H 1.0934(11) 0.3782(6) 0.3275(4) 0.0565(7) Uiso 1.000000 GR
C24 C 0.8970(2) 0.30097(12) 0.23903(13) 0.0410(5) Uani 1.000000 .
H24a H 0.8219(12) 0.2983(3) 0.2756(6) 0.0615(8) Uiso 1.000000 GR
H24b H 0.8570(15) 0.2873(4) 0.1915(3) 0.0615(8) Uiso 1.000000 GR
H24c H 0.9714(4) 0.25890(16) 0.2509(8) 0.0615(8) Uiso 1.000000 GR
C10 C 0.4447(3) 0.96079(17) -0.02344(11) 0.0529(7) Uani 1.000000 .
H10a H 0.5128(11) 0.9419(9) -0.06024(19) 0.0793(10) Uiso 1.000000 GR
H10b H 0.3499(8) 0.9390(9) -0.0357(4) 0.0793(10) Uiso 1.000000 GR
H10c H 0.4428(17) 1.02427(17) -0.0216(3) 0.0793(10) Uiso 1.000000 GR
C12 C 0.5336(3) 0.80073(15) 0.52722(11) 0.0488(6) Uani 1.000000 .
H12a H 0.4720(14) 0.7505(6) 0.5190(4) 0.0731(9) Uiso 1.000000 GR
H12b H 0.6311(4) 0.7810(9) 0.5357(5) 0.0731(9) Uiso 1.000000 GR
H12c H 0.4999(17) 0.8330(4) 0.5695(2) 0.0731(9) Uiso 1.000000 GR
C13 C 0.3742(3) 0.89446(17) 0.45278(11) 0.0511(6) Uani 1.000000 .
H13a H 0.3704(4) 0.9401(8) 0.4160(7) 0.0766(10) Uiso 1.000000 GR
H13b H 0.3118(4) 0.8466(3) 0.4386(9) 0.0766(10) Uiso 1.000000 GR
H13c H 0.3427(7) 0.9180(10) 0.4992(3) 0.0766(10) Uiso 1.000000 GR
C14 C 0.6313(3) 0.93868(18) 0.47095(13) 0.0671(9) Uani 1.000000 .
H14a H 0.7278(6) 0.91752(18) 0.4801(11) 0.1007(13) Uiso 1.000000 GR
H14b H 0.6312(18) 0.9748(8) 0.4274(5) 0.1007(13) Uiso 1.000000 GR
H14c H 0.5990(14) 0.9731(8) 0.5122(7) 0.1007(13) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4426(11) . ?
S1 N1 1.5466(12) . ?
S1 C1 1.7784(15) . ?
S1 C15 1.8093(15) . ?
O1 C21 1.3440(18) . ?
O1 C22 1.4832(18) . ?
O2 C21 1.2094(19) . ?
O5 C9 1.2080(19) . ?
O4 C9 1.331(2) . ?
O4 C10 1.445(2) . ?
N1 C21 1.3873(19) . ?
N2 C15 1.326(2) . ?
N2 C19 1.338(2) . ?
C6 C5 1.395(2) . ?
C6 C7 1.474(2) . ?
C6 C1 1.413(2) . ?
C9 C8 1.478(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.398(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.324(2) . ?
C1 C2 1.380(2) . ?
C15 C16 1.393(2) . ?
C16 C20 1.503(2) . ?
C16 C17 1.401(2) . ?
C8 H8 0.9300 . ?
C4 C3 1.391(2) . ?
C4 C11 1.534(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(2) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C3 H3 0.9300 . ?
C22 C23 1.508(2) . ?
C22 C25 1.516(3) . ?
C22 C24 1.521(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C11 C12 1.519(2) . ?
C11 C13 1.532(3) . ?
C11 C14 1.518(3) . ?
C19 H19 0.9300 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 O3 120.79(7) . . ?
C1 S1 O3 108.75(7) . . ?
C1 S1 N1 111.21(7) . . ?
C15 S1 O3 109.41(7) . . ?
C15 S1 N1 101.96(7) . . ?
C15 S1 C1 103.11(7) . . ?
C22 O1 C21 121.43(13) . . ?
C10 O4 C9 114.36(14) . . ?
C21 N1 S1 118.89(10) . . ?
C19 N2 C15 116.97(15) . . ?
C7 C6 C5 120.80(13) . . ?
C1 C6 C5 117.26(13) . . ?
C1 C6 C7 121.90(13) . . ?
O4 C9 O5 123.60(14) . . ?
C8 C9 O5 122.85(15) . . ?
C8 C9 O4 113.53(13) . . ?
H5 C5 C6 118.70(8) . . ?
C4 C5 C6 122.59(13) . . ?
C4 C5 H5 118.70(9) . . ?
H7 C7 C6 118.28(8) . . ?
C8 C7 C6 123.43(14) . . ?
C8 C7 H7 118.28(10) . . ?
O2 C21 O1 125.27(14) . . ?
N1 C21 O1 106.59(13) . . ?
N1 C21 O2 128.14(14) . . ?
C6 C1 S1 120.08(11) . . ?
C2 C1 S1 118.60(11) . . ?
C2 C1 C6 121.13(13) . . ?
N2 C15 S1 109.79(12) . . ?
C16 C15 S1 123.99(12) . . ?
C16 C15 N2 126.18(15) . . ?
C20 C16 C15 125.55(14) . . ?
C17 C16 C15 114.64(14) . . ?
C17 C16 C20 119.81(15) . . ?
C7 C8 C9 124.52(14) . . ?
H8 C8 C9 117.74(8) . . ?
H8 C8 C7 117.74(10) . . ?
C3 C4 C5 117.79(14) . . ?
C11 C4 C5 119.38(14) . . ?
C11 C4 C3 122.82(14) . . ?
H2 C2 C1 120.12(9) . . ?
C3 C2 C1 119.75(13) . . ?
C3 C2 H2 120.12(9) . . ?
H20a C20 C16 109.5 . . ?
H20b C20 C16 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C16 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C2 C3 C4 121.44(14) . . ?
H3 C3 C4 119.28(9) . . ?
H3 C3 C2 119.28(9) . . ?
C23 C22 O1 109.30(13) . . ?
C25 C22 O1 110.82(14) . . ?
C25 C22 C23 112.78(15) . . ?
C24 C22 O1 101.67(13) . . ?
C24 C22 C23 110.22(16) . . ?
C24 C22 C25 111.49(16) . . ?
H17 C17 C16 119.73(10) . . ?
C18 C17 C16 120.55(16) . . ?
C18 C17 H17 119.73(11) . . ?
H18 C18 C17 120.52(11) . . ?
C19 C18 C17 118.96(16) . . ?
C19 C18 H18 120.52(10) . . ?
C12 C11 C4 112.34(14) . . ?
C13 C11 C4 109.60(15) . . ?
C13 C11 C12 106.70(17) . . ?
C14 C11 C4 108.88(15) . . ?
C14 C11 C12 110.14(19) . . ?
C14 C11 C13 109.13(19) . . ?
C18 C19 N2 122.63(16) . . ?
H19 C19 N2 118.68(10) . . ?
H19 C19 C18 118.68(10) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H25a C25 C22 109.5 . . ?
H25b C25 C22 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C22 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H24a C24 C22 109.5 . . ?
H24b C24 C22 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C22 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H10a C10 O4 109.5 . . ?
H10b C10 O4 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 O4 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C11 109.5 . . ?
H14b C14 C11 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C11 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?


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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'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'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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'

_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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.741
