# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_sf2
_database_code_depnum_ccdc_archive 'CCDC 2273606'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-11-12
_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         'C23 H19 N O3 S'
_chemical_formula_sum            'C23 H19 N O3 S'
_chemical_formula_weight         389.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.14881(14)
_cell_length_b                   8.79337(7)
_cell_length_c                   15.81288(19)
_cell_angle_alpha                90
_cell_angle_beta                 112.2723(12)
_cell_angle_gamma                90
_cell_volume                     1949.27(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10818
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.8130
_cell_measurement_theta_min      5.8470
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.753
_diffrn_reflns_theta_min         5.662
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  -9.00   1.00   25.00    --  -41.71 -77.00  30.00  109
  2  ω    -50.00  33.00   1.00   25.00    --  -41.71  38.00 -60.00   83
  3  ω    -50.00  33.00   1.00   25.00    --  -41.71  38.00   0.00   83
  4  ω     -4.00  83.00   1.00   25.00    --   41.71 -99.00  30.00   87
  5  ω     18.00  98.00   1.00   25.00    --   41.71-125.00-120.00   80
  6  ω     18.00  98.00   1.00   25.00    --   41.71-125.00 -90.00   80
  7  ω     17.00 116.00   1.00   25.00    --   41.71  38.00 120.00   99
  8  ω     81.00 178.00   1.00  100.00    --  114.00  77.00  60.00   97
  9  ω     85.00 178.00   1.00  100.00    --  114.00  61.00  60.00   93
 10  ω     81.00 178.00   1.00  100.00    --  114.00  77.00  90.00   97
 11  ω    100.00 178.00   1.00  100.00    --  114.00 111.00-180.00   78
 12  ω     88.00 178.00   1.00  100.00    --  114.00  45.00  60.00   90
 13  ω     86.00 178.00   1.00  100.00    --  114.00  30.00 150.00   92
 14  ω     85.00 178.00   1.00  100.00    --  114.00  61.00  30.00   93
 15  ω     38.00  91.00   1.00  100.00    --  114.00 -30.00  90.00   53
 16  ω     41.00  98.00   1.00  100.00    --  114.00 -45.00 150.00   57
 17  ω     85.00 178.00   1.00  100.00    --  114.00  61.00 120.00   93
 18  ω     85.00 178.00   1.00  100.00    --  114.00  61.00  90.00   93
 19  ω     41.00  98.00   1.00  100.00    --  114.00 -45.00  30.00   57
 20  ω     38.00 147.00   1.00  100.00    --  114.00 -77.00-150.00  109
 21  ω     86.00 178.00   1.00  100.00    --  114.00  30.00  90.00   92
 22  ω     88.00 178.00   1.00  100.00    --  114.00  45.00  90.00   90
 23  ω     42.00 113.00   1.00  100.00    --  114.00 -55.00-154.00   71
 24  ω     88.00 178.00   1.00  100.00    --  114.00  45.00-120.00   90
 25  ω     88.00 178.00   1.00  100.00    --  114.00  45.00 120.00   90
 26  ω     86.00 178.00   1.00  100.00    --  114.00  30.00 120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0762154000
_diffrn_orient_matrix_UB_12      0.0134815000
_diffrn_orient_matrix_UB_13      -0.0974436000
_diffrn_orient_matrix_UB_21      0.0557176000
_diffrn_orient_matrix_UB_22      -0.1145778000
_diffrn_orient_matrix_UB_23      -0.0344653000
_diffrn_orient_matrix_UB_31      -0.0562739000
_diffrn_orient_matrix_UB_32      -0.1319007000
_diffrn_orient_matrix_UB_33      0.0198797000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3656
_reflns_number_total             4102
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.727
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.056
_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)+(0.0833P)²+0.4459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1333
_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:
 C10(H10A,H10B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
C1 C 0.56862(14) 0.6800(2) 1.09823(13) 0.0480(4) Uani 1 1 d . . . . .
H1A H 0.614321 0.758838 1.131522 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.603226 0.588248 1.093632 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.526893 0.656165 1.131005 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.50770(11) 0.73819(19) 1.00120(11) 0.0357(3) Uani 1 1 d . . . . .
C3 C 0.52543(12) 0.7009(2) 0.92074(13) 0.0412(4) Uani 1 1 d . . . . .
H3 H 0.577181 0.634508 0.927621 0.049 Uiso 1 1 calc R . . . .
C4 C 0.47143(12) 0.7558(2) 0.83159(12) 0.0407(4) Uani 1 1 d . . . . .
H4 H 0.486308 0.727403 0.780539 0.049 Uiso 1 1 calc R . . . .
C5 C 0.39807(11) 0.85002(18) 0.82246(11) 0.0335(3) Uani 1 1 d . . . . .
C6 C 0.37885(12) 0.8884(2) 0.90178(11) 0.0363(3) Uani 1 1 d . . . . .
H6 H 0.326874 0.954368 0.894693 0.044 Uiso 1 1 calc R . . . .
C7 C 0.43358(12) 0.8327(2) 0.99042(11) 0.0377(4) Uani 1 1 d . . . . .
H7 H 0.418539 0.861197 1.041354 0.045 Uiso 1 1 calc R . . . .
O8A O 0.38002(11) 0.91144(19) 0.65000(9) 0.0570(4) Uani 1 1 d . . . . .
O8B O 0.29287(13) 1.06492(15) 0.72554(10) 0.0588(4) Uani 1 1 d . . . . .
S8 S 0.32830(3) 0.92192(5) 0.70962(3) 0.03998(15) Uani 1 1 d . . . . .
N9 N 0.23859(10) 0.81286(14) 0.66053(9) 0.0318(3) Uani 1 1 d . . . . .
C10 C 0.16426(13) 0.8195(2) 0.69840(11) 0.0378(4) Uani 1 1 d . . . . .
H10A H 0.176872 0.746242 0.749164 0.045 Uiso 1 1 calc R . . . .
H10B H 0.158618 0.923069 0.720453 0.045 Uiso 1 1 calc R . . . .
C11 C 0.07928(13) 0.7781(2) 0.62009(12) 0.0402(4) Uani 1 1 d . . . . .
C12 C 0.01935(13) 0.7381(2) 0.54908(13) 0.0445(4) Uani 1 1 d . . . . .
C13 C -0.03836(13) 0.6891(3) 0.45225(14) 0.0503(5) Uani 1 1 d . . . . .
H13A H -0.077285 0.599485 0.453726 0.060 Uiso 1 1 calc R . . . .
H13B H -0.082610 0.772219 0.420489 0.060 Uiso 1 1 calc R . . . .
O14 O 0.01967(9) 0.65122(15) 0.40087(9) 0.0425(3) Uani 1 1 d . . . . .
C15 C 0.07357(12) 0.77076(19) 0.39324(11) 0.0351(3) Uani 1 1 d . . . . .
C16 C 0.03528(13) 0.8827(2) 0.32458(12) 0.0444(4) Uani 1 1 d . . . . .
H16 H -0.029689 0.875239 0.284417 0.053 Uiso 1 1 calc R . . . .
C17 C 0.08831(16) 1.0003(2) 0.31430(12) 0.0467(4) Uani 1 1 d . . . . .
H17 H 0.061860 1.074388 0.267773 0.056 Uiso 1 1 calc R . . . .
C18 C 0.18029(15) 1.00784(19) 0.37290(12) 0.0413(4) Uani 1 1 d . . . . .
H18 H 0.219273 1.089485 0.368253 0.050 Uiso 1 1 calc R . . . .
C19 C 0.21933(12) 0.89556(19) 0.44116(11) 0.0345(3) Uani 1 1 d . . . . .
H19 H 0.284422 0.903497 0.480914 0.041 Uiso 1 1 calc R . . . .
C20 C 0.16631(11) 0.77523(17) 0.45199(10) 0.0301(3) Uani 1 1 d . . . . .
C21 C 0.20926(10) 0.64918(17) 0.52059(10) 0.0295(3) Uani 1 1 d . . . . .
C22 C 0.21125(11) 0.50338(18) 0.48479(11) 0.0341(3) Uani 1 1 d . . . . .
H22 H 0.184441 0.486820 0.420658 0.041 Uiso 1 1 calc R . . . .
C23 C 0.25295(12) 0.38304(19) 0.54428(13) 0.0402(4) Uani 1 1 d . . . . .
H23 H 0.255456 0.285081 0.519948 0.048 Uiso 1 1 calc R . . . .
C24 C 0.29225(12) 0.40496(19) 0.64194(13) 0.0400(4) Uani 1 1 d . . . . .
H24 H 0.320991 0.321783 0.681025 0.048 Uiso 1 1 calc R . . . .
C25 C 0.28848(11) 0.54682(19) 0.67950(11) 0.0354(3) Uani 1 1 d . . . . .
H25 H 0.312282 0.560940 0.743843 0.042 Uiso 1 1 calc R . . . .
C26 C 0.24843(10) 0.66875(16) 0.61952(10) 0.0290(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.547(2) . ?
C2 C3 1.434(2) . ?
C2 C7 1.355(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.349(2) . ?
C5 C6 1.431(2) . ?
C5 S8 1.8086(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(2) . ?
C7 H7 0.9500 . ?
O8A S8 1.4391(15) . ?
O8B S8 1.4266(16) . ?
S8 N9 1.6030(13) . ?
N9 C10 1.463(2) . ?
N9 C26 1.4567(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.454(3) . ?
C11 C12 1.198(3) . ?
C12 C13 1.510(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 O14 1.444(2) . ?
O14 C15 1.364(2) . ?
C15 C16 1.417(2) . ?
C15 C20 1.360(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.416(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(2) . ?
C20 C21 1.514(2) . ?
C21 C22 1.406(2) . ?
C21 C26 1.458(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.442(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(2) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 124.21(16) . . ?
C7 C2 C1 118.81(16) . . ?
C7 C2 C3 116.97(15) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 C2 124.89(16) . . ?
C4 C3 H3 117.6 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.14(15) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 C6 118.94(15) . . ?
C4 C5 S8 118.02(13) . . ?
C6 C5 S8 123.04(13) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 C5 123.23(15) . . ?
C7 C6 H6 118.4 . . ?
C2 C7 C6 118.84(15) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
O8A S8 C5 111.36(9) . . ?
O8A S8 N9 102.51(7) . . ?
O8B S8 C5 104.62(8) . . ?
O8B S8 O8A 120.44(10) . . ?
O8B S8 N9 107.82(9) . . ?
N9 S8 C5 109.86(7) . . ?
C10 N9 S8 114.86(11) . . ?
C26 N9 S8 121.66(11) . . ?
C26 N9 C10 116.21(12) . . ?
N9 C10 H10A 111.3 . . ?
N9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C11 C10 N9 102.22(13) . . ?
C11 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
C12 C11 C10 169.47(18) . . ?
C11 C12 C13 167.38(18) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O14 C13 C12 113.23(14) . . ?
O14 C13 H13A 108.9 . . ?
O14 C13 H13B 108.9 . . ?
C15 O14 C13 112.60(14) . . ?
O14 C15 C16 121.22(16) . . ?
C20 C15 O14 117.39(14) . . ?
C20 C15 C16 121.35(16) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.18(17) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 121.3 . . ?
C18 C17 C16 117.31(16) . . ?
C18 C17 H17 121.3 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.85(17) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.37(16) . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 115.93(14) . . ?
C15 C20 C21 121.35(14) . . ?
C19 C20 C21 122.60(14) . . ?
C22 C21 C20 116.61(13) . . ?
C22 C21 C26 118.51(14) . . ?
C26 C21 C20 124.88(13) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.51(15) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.15(15) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.64(15) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.17(15) . . ?
C26 C25 H25 120.9 . . ?
N9 C26 C21 120.78(13) . . ?
C25 C26 N9 116.96(13) . . ?
C25 C26 C21 121.96(14) . . ?

_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 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.876
####################################################################### 
# 
# 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_sf7
_database_code_depnum_ccdc_archive 'CCDC 2273607'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 N2 O6'
_chemical_formula_sum            'C16 H10 N2 O6'
_chemical_formula_weight         326.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2  colourless block   0.01 0.10 0.20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.2109(2)
_cell_length_b                   7.63020(10)
_cell_length_c                   27.8997(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2812.34(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.9710
_cell_measurement_theta_min      4.5740
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
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    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            79612
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         86.849
_diffrn_reflns_theta_min         3.168
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -34.00   0.50    0.50    --  -47.90 -50.00-133.00  170
  2  ω    -56.00  25.00   0.50    0.50    --  -47.90  50.00  12.00  162
  3  ω    -23.00  56.00   0.50    0.50    --   47.90 -50.00-133.00  158
  4  ω     35.00 120.00   0.50    0.50    --   47.90  50.00  12.00  170
  5  ω    -56.00 -19.00   0.50    2.00    --  -91.75  50.00  12.00   74
  6  ω   -163.00 -78.00   0.50    2.00    --  -91.75 -50.00-133.00  170
  7  ω    100.00 178.00   0.50    2.00    --  113.25  50.00  12.00  156
  8  ω   -119.00 -73.00   0.50    0.50    --  -47.90-125.00  30.00   92
  9  ω   -119.00 -73.00   0.50    0.50    --  -47.90-125.00 -60.00   92
 10  ω   -119.00 -73.00   0.50    0.50    --  -47.90-125.00  60.00   92
 11  ω   -119.00 -33.00   0.50    0.50    --  -47.90 -57.00 120.00  172
 12  ω     36.00 121.00   0.50    0.50    --   47.90  37.00-180.00  170
 13  ω    -26.00  23.00   0.50    0.50    --   47.90 -19.00-120.00   98
 14  ω   -163.00 -76.00   0.50    2.00    --  -91.75 -58.00 136.36  174
 15  ω   -163.00 -72.00   0.50    2.00    --  -91.75 -70.00 120.19  182
 16  ω   -163.00 -69.00   0.50    2.00    --  -91.75 -77.00 150.00  188
 17  ω   -163.00 -69.00   0.50    2.00    --  -91.75 -77.00 120.00  188
 18  ω   -163.00 -77.00   0.50    2.00    --  -91.75 -54.00 155.69  172
 19  ω   -163.00 -76.00   0.50    2.00    --  -91.75 -60.00 117.81  174
 20  ω    -50.00 -20.00   0.50    2.00    --  -91.75  45.00-180.00   60
 21  ω    -50.00 -20.00   0.50    2.00    --  -91.75  45.00 150.00   60
 22  ω   -163.00 -69.00   0.50    2.00    --  -91.75 -77.00  90.00  188
 23  ω    101.00 178.00   0.50    2.00    --  113.25  45.00 -90.00  154
 24  ω     42.00  72.00   0.50    2.00    --  113.25 -61.00  90.00   60
 25  ω     91.00 178.00   0.50    2.00    --  113.25  77.00 129.05  174
 26  ω     42.00 111.00   0.50    2.00    --  113.25-125.00-180.00  138
 27  ω     97.00 178.00   0.50    2.00    --  113.25  61.00 150.00  162
 28  ω     97.00 178.00   0.50    2.00    --  113.25  61.00 120.00  162
 29  ω     42.00  72.00   0.50    2.00    --  113.25 -61.00-150.00   60
 30  ω     42.00 111.00   0.50    2.00    --  113.25-125.00  90.00  138
 31  ω    101.00 178.00   0.50    2.00    --  113.25  45.00-180.00  154
 32  ω     95.00 178.00   0.50    2.00    --  113.25 125.00   0.00  166
 33  ω    101.00 178.00   0.50    2.00    --  113.25  45.00-150.00  154
 34  ω     42.00  72.00   0.50    2.00    --  113.25 -61.00  60.00   60
 35  ω     91.00 178.00   0.50    2.00    --  113.25  77.00  30.00  174
 36  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00 -60.00  128
 37  ω    101.00 178.00   0.50    2.00    --  113.25  45.00 -30.00  154
 38  ω     91.00 178.00   0.50    2.00    --  113.25  77.00  60.00  174
 39  ω     95.00 178.00   0.50    2.00    --  113.25 125.00  90.00  166
 40  ω     95.00 178.00   0.50    2.00    --  113.25 125.00-120.00  166
 41  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00-150.00  128
 42  ω     91.00 178.00   0.50    2.00    --  113.25  77.00 120.00  174
 43  ω     42.00  72.00   0.50    2.00    --  113.25 -61.00-180.00   60
 44  ω     42.00  72.00   0.50    2.00    --  113.25 -61.00 150.00   60
 45  ω    101.00 178.00   0.50    2.00    --  113.25  45.00 -60.00  154
 46  ω     91.00 178.00   0.50    2.00    --  113.25  77.00  90.00  174
 47  ω    101.00 178.00   0.50    2.00    --  113.25  30.00 120.00  154
 48  ω     42.00 111.00   0.50    2.00    --  113.25-125.00  30.00  138
 49  ω    100.00 178.00   0.50    2.00    --  113.25  15.00 120.00  156
 50  ω   -119.00 -25.00   0.50    0.50    --  -47.90 -77.00  30.00  188
 51  ω   -119.00 -25.00   0.50    0.50    --  -47.90 -77.00 120.00  188
 52  ω   -119.00 -25.00   0.50    0.50    --  -47.90 -77.00  60.00  188
 53  ω   -119.00 -25.00   0.50    0.50    --  -47.90 -77.00 -30.00  188
 54  ω   -119.00 -25.00   0.50    0.50    --  -47.90 -77.00-150.00  188
 55  ω   -119.00 -25.00   0.50    0.50    --  -47.90 -77.00 -90.00  188
 56  ω     34.00  96.00   0.50    0.50    --   47.90-125.00  90.00  124
 57  ω     36.00 121.00   0.50    0.50    --   47.90  37.00 -60.00  170
 58  ω     34.00  96.00   0.50    0.50    --   47.90-125.00 150.00  124
 59  ω   -163.00-101.00   0.50    2.00    --  -91.75 -77.00   0.00  124
 60  ω   -163.00 -69.00   0.50    2.00    --  -91.75 -77.00 -71.83  188
 61  ω     42.00  72.00   0.50    2.00    --  113.25 -61.00   0.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607336000
_diffrn_orient_matrix_UB_12      -0.0013078000
_diffrn_orient_matrix_UB_13      0.0526536000
_diffrn_orient_matrix_UB_21      -0.1085068000
_diffrn_orient_matrix_UB_22      0.0960693000
_diffrn_orient_matrix_UB_23      0.0099007000
_diffrn_orient_matrix_UB_31      -0.1591894000
_diffrn_orient_matrix_UB_32      -0.0659722000
_diffrn_orient_matrix_UB_33      0.0133907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2849
_reflns_number_total             3102
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_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 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.119
_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)+(0.0597P)²+3.0954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17)
;
_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
O1 O 0.52626(10) 0.55645(17) 0.29868(4) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.50506(14) 0.7429(3) 0.30186(6) 0.0236(4) Uani 1 1 d . . . . .
H2A H 0.447761 0.773488 0.280576 0.028 Uiso 1 1 calc R U . . .
H2B H 0.565062 0.810947 0.291571 0.028 Uiso 1 1 calc R U . . .
C3 C 0.47965(14) 0.7857(2) 0.35175(7) 0.0234(4) Uani 1 1 d . . . . .
C4 C 0.46089(15) 0.7808(2) 0.39358(7) 0.0241(4) Uani 1 1 d . . . . .
C5 C 0.45050(16) 0.7328(3) 0.44446(7) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.497932 0.802640 0.464200 0.031 Uiso 1 1 calc R U . . .
H5B H 0.380691 0.756694 0.455589 0.031 Uiso 1 1 calc R U . . .
O6 O 0.47316(10) 0.54769(17) 0.44916(4) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.56681(14) 0.5014(2) 0.43102(6) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.65484(15) 0.5436(3) 0.45525(7) 0.0244(4) Uani 1 1 d . . . . .
H8 H 0.651421 0.604522 0.484899 0.029 Uiso 1 1 calc R U . . .
C9 C 0.74818(15) 0.4969(3) 0.43630(7) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.808565 0.526053 0.452986 0.031 Uiso 1 1 calc R U . . .
C10 C 0.75342(15) 0.4077(3) 0.39303(7) 0.0253(4) Uani 1 1 d . . . . .
H10 H 0.816998 0.377638 0.379409 0.030 Uiso 1 1 calc R U . . .
C11 C 0.66401(14) 0.3635(2) 0.37010(6) 0.0212(4) Uani 1 1 d . . . . .
N11 N 0.67212(12) 0.2627(2) 0.32532(6) 0.0258(4) Uani 1 1 d . . . . .
O11A O 0.60412(11) 0.15986(19) 0.31490(5) 0.0293(3) Uani 1 1 d . . . . .
O11B O 0.74768(12) 0.2858(3) 0.30047(5) 0.0408(4) Uani 1 1 d . . . . .
C12 C 0.56854(13) 0.4066(2) 0.38794(6) 0.0193(4) Uani 1 1 d . . . . .
C13 C 0.47168(13) 0.3696(2) 0.36235(6) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.39398(14) 0.2653(2) 0.38084(6) 0.0201(4) Uani 1 1 d . . . . .
N14 N 0.40770(13) 0.1740(2) 0.42679(5) 0.0241(3) Uani 1 1 d . . . . .
O14A O 0.33118(12) 0.1342(2) 0.44960(5) 0.0370(4) Uani 1 1 d . . . . .
O14B O 0.49365(11) 0.13973(18) 0.44037(5) 0.0279(3) Uani 1 1 d . . . . .
C15 C 0.30219(15) 0.2412(3) 0.35794(7) 0.0253(4) Uani 1 1 d . . . . .
H15 H 0.251274 0.169403 0.371811 0.030 Uiso 1 1 calc R U . . .
C16 C 0.28584(14) 0.3238(3) 0.31438(7) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.223683 0.307284 0.297865 0.031 Uiso 1 1 calc R U . . .
C17 C 0.36007(14) 0.4305(2) 0.29490(6) 0.0223(4) Uani 1 1 d . . . . .
H17 H 0.348361 0.488640 0.265297 0.027 Uiso 1 1 calc R U . . .
C18 C 0.45119(13) 0.4524(2) 0.31853(6) 0.0198(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.453(2) . ?
O1 C18 1.386(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.468(3) . ?
C3 C4 1.194(3) . ?
C4 C5 1.472(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 O6 1.450(2) . ?
O6 C7 1.383(2) . ?
C7 C8 1.383(3) . ?
C7 C12 1.403(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 N11 1.471(2) . ?
C11 C12 1.395(2) . ?
N11 O11A 1.228(2) . ?
N11 O11B 1.228(2) . ?
C12 C13 1.492(2) . ?
C13 C14 1.398(2) . ?
C13 C18 1.403(2) . ?
C14 N14 1.470(2) . ?
C14 C15 1.383(3) . ?
N14 O14A 1.232(2) . ?
N14 O14B 1.225(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?

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
C18 O1 C2 113.49(13) . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
O1 C2 C3 108.63(15) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C4 C3 C2 165.3(2) . . ?
C3 C4 C5 165.8(2) . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O6 C5 C4 108.08(15) . . ?
O6 C5 H5A 110.1 . . ?
O6 C5 H5B 110.1 . . ?
C7 O6 C5 113.62(14) . . ?
O6 C7 C8 120.93(16) . . ?
O6 C7 C12 117.39(15) . . ?
C8 C7 C12 121.66(17) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.07(17) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.10(17) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.61(18) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 N11 117.23(16) . . ?
C10 C11 C12 123.28(17) . . ?
C12 C11 N11 119.47(16) . . ?
O11A N11 C11 118.81(15) . . ?
O11A N11 O11B 123.56(17) . . ?
O11B N11 C11 117.63(17) . . ?
C7 C12 C13 119.56(16) . . ?
C11 C12 C7 116.22(16) . . ?
C11 C12 C13 124.06(16) . . ?
C14 C13 C12 124.11(16) . . ?
C14 C13 C18 115.89(16) . . ?
C18 C13 C12 119.82(16) . . ?
C13 C14 N14 120.07(16) . . ?
C15 C14 C13 123.31(17) . . ?
C15 C14 N14 116.63(16) . . ?
O14A N14 C14 117.76(16) . . ?
O14B N14 C14 119.02(15) . . ?
O14B N14 O14A 123.21(16) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.78(17) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.06(17) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.01(17) . . ?
C18 C17 H17 120.0 . . ?
O1 C18 C13 117.93(15) . . ?
C17 C18 O1 120.12(16) . . ?
C17 C18 C13 121.95(17) . . ?

_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 2.384
_oxdiff_exptl_absorpt_empirical_full_min 0.614
####################################################################### 
# 
# 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_mw50
_database_code_depnum_ccdc_archive 'CCDC 2273609'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-26
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 N2 O6 S2'
_chemical_formula_sum            'C22 H24 N2 O6 S2'
_chemical_formula_weight         476.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2 S   colourless block 0.02 0.06 0.12    Wills'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6603(3)
_cell_length_b                   11.3987(2)
_cell_length_c                   14.7403(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.075(2)
_cell_angle_gamma                90
_cell_volume                     2205.45(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.0880
_cell_measurement_theta_min      4.9600
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64880
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.438
_diffrn_reflns_theta_min         4.980
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -27.00   0.50    1.25    --  -48.98 -66.00 -60.00  190
  2  ω    -71.00  24.00   0.50    1.25    --  -48.98  66.00  74.00  190
  3  ω    -24.00  71.00   0.50    1.25    --   49.23 -66.00 -60.00  190
  4  ω     28.00 122.00   0.50    1.25    --   49.23  66.00  74.00  188
  5  ω   -155.00 -61.00   0.50    5.00    --  -82.46 -66.00 -60.00  188
  6  ω    -79.00  -9.00   0.50    5.00    --  -82.46  66.00  74.00  140
  7  ω     36.00  79.00   0.50    5.00    --  108.40 -66.00 -60.00   86
  8  ω     87.00 178.00   0.50    5.00    --  108.40  66.00  74.00  182
  9  ω   -121.00 -79.00   0.50    1.25    --  -48.98-125.00   0.00   84
 10  ω     23.00 118.00   0.50    1.25    --   49.23  77.00-150.00  190
 11  ω    -29.00  26.00   0.50    1.25    --   49.23 -19.00 -60.00  110
 12  ω    -71.00  -8.00   0.50    5.00    --  -82.46  61.00 120.00  126
 13  ω    -35.00  -3.00   0.50    5.00    --  -82.46  30.00 -90.00   64
 14  ω    -51.00  -4.00   0.50    5.00    --  -82.46  45.00-150.00   94
 15  ω   -157.00 -62.00   0.50    5.00    --  -82.46 -61.00   0.00  190
 16  ω   -151.00 -83.00   0.50    5.00    --  -82.46 -94.00-180.00  136
 17  ω    -35.00  -3.00   0.50    5.00    --  -82.46  30.00  90.00   64
 18  ω   -160.00 -66.00   0.50    5.00    --  -82.46 -45.00-150.00  188
 19  ω    -35.00  -3.00   0.50    5.00    --  -82.46  30.00-120.00   64
 20  ω    -71.00  -8.00   0.50    5.00    --  -82.46  61.00  30.00  126
 21  ω   -157.00 -62.00   0.50    5.00    --  -82.46 -61.00-180.00  190
 22  ω     92.00 178.00   0.50    5.00    --  108.40  45.00 120.00  172
 23  ω     34.00  71.00   0.50    5.00    --  108.40 -61.00 -90.00   74
 24  ω     40.00 105.00   0.50    5.00    --  108.40 -94.00  30.00  130
 25  ω     82.00 177.00   0.50    5.00    --  108.40  77.00 150.00  190
 26  ω     88.00 178.00   0.50    5.00    --  108.40  30.00 150.00  180
 27  ω     82.00 177.00   0.50    5.00    --  108.40  77.00-180.00  190
 28  ω     92.00 178.00   0.50    5.00    --  108.40  45.00 -30.00  172
 29  ω     34.00  71.00   0.50    5.00    --  108.40 -61.00 150.00   74
 30  ω     40.00 102.50   0.50    5.00    --  108.40 -94.00-120.00  125
 31  ω     88.00 178.00   0.50    5.00    --  108.40  30.00 -90.00  180
 32  ω     95.00 178.00   0.50    5.00    --  108.40 125.00   0.00  166
 33  ω     88.00 178.00   0.50    5.00    --  108.40  61.00-150.00  180
 34  ω     92.00 178.00   0.50    5.00    --  108.40  45.00   0.00  172
 35  ω     88.00 178.00   0.50    5.00    --  108.40  30.00  60.00  180
 36  ω     40.00 106.00   0.50    5.00    --  108.40 -77.00  30.00  132
 37  ω     34.00  71.00   0.50    5.00    --  108.40 -61.00 -60.00   74
 38  ω     82.00 177.00   0.50    5.00    --  108.40  77.00  90.00  190
 39  ω     88.00 178.00   0.50    5.00    --  108.40  30.00-180.00  180
 40  ω     34.00  71.00   0.50    5.00    --  108.40 -61.00-180.00   74
 41  ω     36.00  97.50   0.50    5.00    --  108.40-125.00  30.00  123
 42  ω     34.00  71.00   0.50    5.00    --  108.40 -61.00-120.00   74
 43  ω   -117.00 -40.00   0.50    1.25    --  -48.98 -77.00-150.00  154
 44  ω   -117.00 -22.00   0.50    1.25    --  -48.98 -77.00  90.00  190
 45  ω   -117.00 -62.50   0.50    1.25    --  -48.98 -77.00 -90.00  109
 46  ω   -117.00 -22.00   0.50    1.25    --  -48.98 -77.00 -30.00  190
 47  ω   -117.00 -22.00   0.50    1.25    --  -48.98 -77.00  30.00  190
 48  ω   -117.00 -22.00   0.50    1.25    --  -48.98 -77.00 150.00  190
 49  ω     34.00 104.00   0.50    1.25    --   49.23-125.00-150.00  140
 50  ω   -151.00 -56.00   0.50    5.00    --  -82.46 -77.00 -30.00  190
 51  ω   -151.00 -87.00   0.50    5.00    --  -82.46 -77.00 -90.00  128
 52  ω   -151.00 -56.00   0.50    5.00    --  -82.46 -77.00  60.00  190
 53  ω   -151.00 -56.00   0.50    5.00    --  -82.46 -77.00 120.00  190
 54  ω   -151.00 -56.00   0.50    5.00    --  -82.46 -77.00 150.00  190
 55  ω     34.00  71.00   0.50    5.00    --  108.40 -61.00  60.00   74
 56  ω     82.00 177.00   0.50    5.00    --  108.40  77.00 -90.00  190
 57  ω     36.00 112.00   0.50    5.00    --  108.40-125.00 150.00  152
 58  ω     40.00  83.00   0.50    5.00    --  108.40 -94.00 -90.00   86
 59  ω     40.00 105.00   0.50    5.00    --  108.40 -94.00 150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0748639000
_diffrn_orient_matrix_UB_12      0.1015972000
_diffrn_orient_matrix_UB_13      -0.0367212000
_diffrn_orient_matrix_UB_21      0.0416196000
_diffrn_orient_matrix_UB_22      0.0126130000
_diffrn_orient_matrix_UB_23      -0.0865754000
_diffrn_orient_matrix_UB_31      -0.0802265000
_diffrn_orient_matrix_UB_32      -0.0882965000
_diffrn_orient_matrix_UB_33      -0.0546392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4142
_reflns_number_total             4739
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.075
_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)+(0.0421P)²+1.6272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1049
_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:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C16(H16A,H16B), C2(H2A,H2B),
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C12(H12), C13(H13), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S25 S 0.24414(3) 0.35502(4) 0.46005(3) 0.02577(12) Uani 1 1 d . . . . .
S27 S 0.30379(4) 0.96883(4) 0.37776(3) 0.03004(13) Uani 1 1 d . . . . .
O6 O 0.12018(10) 0.77920(12) 0.21312(9) 0.0270(3) Uani 1 1 d . . . . .
N20 N 0.24434(11) 0.50045(13) 0.46968(10) 0.0222(3) Uani 1 1 d . . . . .
O1 O 0.27221(11) 0.45861(12) 0.25214(10) 0.0301(3) Uani 1 1 d . . . . .
O25A O 0.17064(11) 0.32137(12) 0.37447(11) 0.0343(3) Uani 1 1 d . . . . .
C21 C 0.16354(13) 0.56380(16) 0.40391(12) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.35403(13) 0.74638(16) 0.35485(12) 0.0219(4) Uani 1 1 d . . . . .
O25B O 0.23663(13) 0.30372(13) 0.54690(11) 0.0410(4) Uani 1 1 d . . . . .
C8 C 0.18579(13) 0.63913(15) 0.33744(12) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.10402(14) 0.70461(16) 0.28204(12) 0.0245(4) Uani 1 1 d . . . . .
C9 C 0.28999(13) 0.64954(15) 0.32272(12) 0.0207(3) Uani 1 1 d . . . . .
N15 N 0.32719(12) 0.83175(13) 0.41700(10) 0.0230(3) Uani 1 1 d . . . . .
O27A O 0.32051(15) 0.97841(14) 0.28679(12) 0.0497(4) Uani 1 1 d . . . . .
O27B O 0.35813(13) 1.04554(13) 0.45226(12) 0.0442(4) Uani 1 1 d . . . . .
C11 C 0.42276(15) 0.56985(18) 0.25859(13) 0.0297(4) Uani 1 1 d . . . . .
H11 H 0.446447 0.508438 0.226545 0.036 Uiso 1 1 calc R U . . .
C10 C 0.32755(14) 0.56099(16) 0.27546(13) 0.0249(4) Uani 1 1 d . . . . .
C17 C 0.39111(14) 0.70117(16) 0.55636(12) 0.0238(4) Uani 1 1 d . . . . .
H17A H 0.446699 0.693549 0.615637 0.029 Uiso 1 1 calc R U . . .
H17B H 0.403895 0.643697 0.510588 0.029 Uiso 1 1 calc R U . . .
C24 C 0.00635(14) 0.69873(18) 0.29419(14) 0.0294(4) Uani 1 1 d . . . . .
H24 H -0.046447 0.747311 0.257581 0.035 Uiso 1 1 calc R U . . .
C12 C 0.48274(15) 0.66762(19) 0.28831(13) 0.0305(4) Uani 1 1 d . . . . .
H12 H 0.546884 0.674561 0.275394 0.037 Uiso 1 1 calc R U . . .
C18 C 0.28999(14) 0.67240(16) 0.57602(13) 0.0245(4) Uani 1 1 d . . . . .
H18A H 0.291953 0.700509 0.640047 0.029 Uiso 1 1 calc R U . . .
H18B H 0.234722 0.715102 0.530232 0.029 Uiso 1 1 calc R U . . .
C13 C 0.44878(14) 0.75573(18) 0.33716(13) 0.0263(4) Uani 1 1 d . . . . .
H13 H 0.490261 0.822584 0.358599 0.032 Uiso 1 1 calc R U . . .
C26 C 0.36626(15) 0.32750(18) 0.44971(15) 0.0315(4) Uani 1 1 d . . . . .
H26A H 0.373584 0.363347 0.391512 0.047 Uiso 1 1 calc R U . . .
H26B H 0.376887 0.242620 0.447702 0.047 Uiso 1 1 calc R U . . .
H26C H 0.416877 0.361073 0.504100 0.047 Uiso 1 1 calc R U . . .
C19 C 0.26577(15) 0.54280(17) 0.56947(13) 0.0258(4) Uani 1 1 d . . . . .
H19A H 0.324099 0.498654 0.609882 0.031 Uiso 1 1 calc R U . . .
H19B H 0.205673 0.527938 0.592969 0.031 Uiso 1 1 calc R U . . .
C16 C 0.39285(15) 0.82376(17) 0.51733(13) 0.0270(4) Uani 1 1 d . . . . .
H16A H 0.368028 0.880236 0.556951 0.032 Uiso 1 1 calc R U . . .
H16B H 0.463768 0.845207 0.519802 0.032 Uiso 1 1 calc R U . . .
C4 C 0.10989(16) 0.6253(2) 0.10433(14) 0.0327(4) Uani 1 1 d . . . . .
C3 C 0.15617(17) 0.53514(19) 0.11542(14) 0.0344(5) Uani 1 1 d . . . . .
C2 C 0.22659(18) 0.43848(19) 0.15249(14) 0.0356(5) Uani 1 1 d . . . . .
H2A H 0.189389 0.362929 0.142895 0.043 Uiso 1 1 calc R U . . .
H2B H 0.280123 0.435082 0.118982 0.043 Uiso 1 1 calc R U . . .
C22 C 0.06528(14) 0.55368(18) 0.41319(13) 0.0283(4) Uani 1 1 d . . . . .
H22 H 0.051932 0.499036 0.456948 0.034 Uiso 1 1 calc R U . . .
C5 C 0.06759(15) 0.73989(19) 0.11877(14) 0.0309(4) Uani 1 1 d . . . . .
H5A H 0.077648 0.796870 0.071460 0.037 Uiso 1 1 calc R U . . .
H5B H -0.006358 0.732878 0.111832 0.037 Uiso 1 1 calc R U . . .
C23 C -0.01332(15) 0.6221(2) 0.35956(14) 0.0315(4) Uani 1 1 d . . . . .
H23 H -0.079800 0.616427 0.367605 0.038 Uiso 1 1 calc R U . . .
C28 C 0.17383(17) 0.9904(2) 0.36666(16) 0.0389(5) Uani 1 1 d . . . . .
H28A H 0.133217 0.942654 0.314452 0.058 Uiso 1 1 calc R U . . .
H28B H 0.156832 1.073452 0.353896 0.058 Uiso 1 1 calc R U . . .
H28C H 0.158855 0.967299 0.425447 0.058 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
S25 N20 1.6637(16) . ?
S25 O25A 1.4301(15) . ?
S25 O25B 1.4365(15) . ?
S25 C26 1.745(2) . ?
S27 N15 1.6661(15) . ?
S27 O27A 1.4254(16) . ?
S27 O27B 1.4388(16) . ?
S27 C28 1.754(2) . ?
O6 C7 1.388(2) . ?
O6 C5 1.448(2) . ?
N20 C21 1.445(2) . ?
N20 C19 1.498(2) . ?
O1 C10 1.381(2) . ?
O1 C2 1.446(2) . ?
C21 C8 1.398(2) . ?
C21 C22 1.391(3) . ?
C14 C9 1.407(3) . ?
C14 N15 1.451(2) . ?
C14 C13 1.393(2) . ?
C8 C7 1.402(3) . ?
C8 C9 1.503(2) . ?
C7 C24 1.396(3) . ?
C9 C10 1.402(2) . ?
N15 C16 1.505(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(3) . ?
C11 C12 1.381(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.524(2) . ?
C17 C16 1.514(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(3) . ?
C13 H13 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C4 C3 1.194(3) . ?
C4 C5 1.467(3) . ?
C3 C2 1.465(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C23 H23 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N20 S25 C26 101.98(9) . . ?
O25A S25 N20 109.07(8) . . ?
O25A S25 O25B 118.10(9) . . ?
O25A S25 C26 109.23(9) . . ?
O25B S25 N20 109.17(9) . . ?
O25B S25 C26 108.09(10) . . ?
N15 S27 C28 104.83(10) . . ?
O27A S27 N15 109.46(9) . . ?
O27A S27 O27B 119.23(11) . . ?
O27A S27 C28 108.85(11) . . ?
O27B S27 N15 107.22(9) . . ?
O27B S27 C28 106.30(11) . . ?
C7 O6 C5 112.09(14) . . ?
C21 N20 S25 117.26(12) . . ?
C21 N20 C19 113.77(14) . . ?
C19 N20 S25 113.58(12) . . ?
C10 O1 C2 116.04(15) . . ?
C8 C21 N20 120.23(15) . . ?
C22 C21 N20 118.12(16) . . ?
C22 C21 C8 121.51(17) . . ?
C9 C14 N15 119.76(15) . . ?
C13 C14 C9 121.35(17) . . ?
C13 C14 N15 118.49(16) . . ?
C21 C8 C7 116.25(16) . . ?
C21 C8 C9 123.23(15) . . ?
C7 C8 C9 120.50(15) . . ?
O6 C7 C8 119.31(16) . . ?
O6 C7 C24 118.33(16) . . ?
C24 C7 C8 122.36(17) . . ?
C14 C9 C8 122.61(15) . . ?
C10 C9 C14 116.95(16) . . ?
C10 C9 C8 120.43(16) . . ?
C14 N15 S27 117.86(12) . . ?
C14 N15 C16 113.18(14) . . ?
C16 N15 S27 113.75(12) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.20(18) . . ?
O1 C10 C9 118.79(16) . . ?
O1 C10 C11 119.36(17) . . ?
C11 C10 C9 121.63(18) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.41(16) . . ?
C7 C24 H24 120.1 . . ?
C23 C24 C7 119.83(18) . . ?
C23 C24 H24 120.1 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.62(17) . . ?
C13 C12 H12 120.2 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 113.09(15) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.19(18) . . ?
C12 C13 H13 119.9 . . ?
S25 C26 H26A 109.5 . . ?
S25 C26 H26B 109.5 . . ?
S25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N20 C19 C18 110.95(14) . . ?
N20 C19 H19A 109.4 . . ?
N20 C19 H19B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N15 C16 C17 111.19(14) . . ?
N15 C16 H16A 109.4 . . ?
N15 C16 H16B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C3 C4 C5 164.0(2) . . ?
C4 C3 C2 165.1(2) . . ?
O1 C2 C3 108.25(16) . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.94(18) . . ?
C23 C22 H22 119.5 . . ?
O6 C5 C4 107.70(16) . . ?
O6 C5 H5A 110.2 . . ?
O6 C5 H5B 110.2 . . ?
C4 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C24 C23 C22 119.00(18) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
S27 C28 H28A 109.5 . . ?
S27 C28 H28B 109.5 . . ?
S27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
S25 N20 C21 C8 -114.39(16) . . . . ?
S25 N20 C21 C22 69.94(19) . . . . ?
S25 N20 C19 C18 166.33(12) . . . . ?
S27 N15 C16 C17 166.65(13) . . . . ?
O6 C7 C24 C23 177.49(18) . . . . ?
N20 C21 C8 C7 -174.64(16) . . . . ?
N20 C21 C8 C9 6.7(3) . . . . ?
N20 C21 C22 C23 172.67(17) . . . . ?
O25A S25 N20 C21 10.26(15) . . . . ?
O25A S25 N20 C19 146.29(13) . . . . ?
C21 N20 C19 C18 -56.1(2) . . . . ?
C21 C8 C7 O6 -178.54(15) . . . . ?
C21 C8 C7 C24 2.2(3) . . . . ?
C21 C8 C9 C14 -105.3(2) . . . . ?
C21 C8 C9 C10 74.6(2) . . . . ?
C21 C22 C23 C24 1.9(3) . . . . ?
C14 C9 C10 O1 172.82(15) . . . . ?
C14 C9 C10 C11 -1.8(3) . . . . ?
C14 N15 C16 C17 -55.3(2) . . . . ?
O25B S25 N20 C21 -120.11(14) . . . . ?
O25B S25 N20 C19 15.91(15) . . . . ?
C8 C21 C22 C23 -2.9(3) . . . . ?
C8 C7 C24 C23 -3.2(3) . . . . ?
C8 C9 C10 O1 -7.1(2) . . . . ?
C8 C9 C10 C11 178.23(16) . . . . ?
C7 O6 C5 C4 -62.73(19) . . . . ?
C7 C8 C9 C14 76.1(2) . . . . ?
C7 C8 C9 C10 -103.9(2) . . . . ?
C7 C24 C23 C22 1.1(3) . . . . ?
C9 C14 N15 S27 -116.75(15) . . . . ?
C9 C14 N15 C16 107.04(18) . . . . ?
C9 C14 C13 C12 -1.1(3) . . . . ?
C9 C8 C7 O6 0.1(3) . . . . ?
C9 C8 C7 C24 -179.15(17) . . . . ?
N15 C14 C9 C8 9.7(2) . . . . ?
N15 C14 C9 C10 -170.22(15) . . . . ?
N15 C14 C13 C12 171.64(16) . . . . ?
O27A S27 N15 C14 -3.06(17) . . . . ?
O27A S27 N15 C16 132.92(14) . . . . ?
O27B S27 N15 C14 -133.73(14) . . . . ?
O27B S27 N15 C16 2.25(15) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C10 O1 C2 C3 -60.3(2) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C17 C18 C19 N20 -68.37(19) . . . . ?
C12 C11 C10 O1 -174.77(16) . . . . ?
C12 C11 C10 C9 -0.2(3) . . . . ?
C18 C17 C16 N15 -72.24(19) . . . . ?
C13 C14 C9 C8 -177.61(16) . . . . ?
C13 C14 C9 C10 2.4(2) . . . . ?
C13 C14 N15 S27 70.40(19) . . . . ?
C13 C14 N15 C16 -65.8(2) . . . . ?
C26 S25 N20 C21 125.70(14) . . . . ?
C26 S25 N20 C19 -98.28(14) . . . . ?
C19 N20 C21 C8 109.67(18) . . . . ?
C19 N20 C21 C22 -66.0(2) . . . . ?
C16 C17 C18 C19 152.57(16) . . . . ?
C4 C3 C2 O1 13.4(10) . . . . ?
C3 C4 C5 O6 7.5(9) . . . . ?
C2 O1 C10 C9 111.88(19) . . . . ?
C2 O1 C10 C11 -73.4(2) . . . . ?
C22 C21 C8 C7 0.9(3) . . . . ?
C22 C21 C8 C9 -177.75(17) . . . . ?
C5 O6 C7 C8 112.85(18) . . . . ?
C5 O6 C7 C24 -67.8(2) . . . . ?
C5 C4 C3 C2 -11.3(15) . . . . ?
C28 S27 N15 C14 113.56(15) . . . . ?
C28 S27 N15 C16 -110.46(14) . . . . ?

_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 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.712
####################################################################### 
# 
# 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_mw14
_database_code_depnum_ccdc_archive 'CCDC 2273608'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2021-11-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N2 O6 S2'
_chemical_formula_sum            'C34 H32 N2 O6 S2'
_chemical_formula_weight         628.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 S'
_chemical_oxdiff_usercomment     
'C20 H20 N2 O2 S colourless block   0.14 0.2 0.2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.96210(10)
_cell_length_b                   17.2319(2)
_cell_length_c                   17.6310(2)
_cell_angle_alpha                90.8900(10)
_cell_angle_beta                 108.0600(10)
_cell_angle_gamma                105.6680(10)
_cell_volume                     3030.74(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    70932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4490
_cell_measurement_theta_min      2.5910
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            146215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.646
_diffrn_reflns_theta_min         2.652
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  31.00   1.00    3.00    --   34.00  87.00 -26.45   33
  2  ω     -4.00  24.00   1.00    3.00    --   34.00  91.00 171.39   28
  3  ω     -4.00  24.00   1.00    3.00    --   34.00  91.00-110.46   28
  4  ω   -116.00 -17.00   1.00    3.00    --  -41.82 -37.00 -30.00   99
  5  ω    -70.00  31.00   1.00    3.00    --  -41.82  57.00 150.00  101
  6  ω   -116.00 -17.00   1.00    3.00    --  -41.82 -37.00  60.00   99
  7  ω   -116.00 -17.00   1.00    3.00    --  -41.82 -37.00 150.00   99
  8  ω    -30.00  70.00   1.00    3.00    --   41.82 -57.00 -30.00  100
  9  ω     27.00  98.00   1.00    3.00    --   41.82-125.00 -90.00   71
 10  ω     16.00  42.00   1.00    3.00    --   50.00  81.00-118.97   26
 11  ω     16.00  42.00   1.00    3.00    --   50.00  81.00  28.82   26
 12  ω     16.00  42.00   1.00    3.00    --   50.00  81.00 -90.07   26
 13  ω     16.00  42.00   1.00    3.00    --   50.00  82.00  -4.84   26
 14  ω     16.00  42.00   1.00    3.00    --   50.00  81.00-176.31   26
 15  ω     16.00  42.00   1.00    3.00    --   50.00  82.00 111.00   26
 16  ω     16.00  42.00   1.00    3.00    --   50.00  81.00 102.04   26
 17  ω     31.00 135.00   1.00    3.00    --   62.00  69.00 -20.22  104
 18  ω     35.00 139.00   1.00    3.00    --   66.00  69.00  19.97  104
 19  ω     35.00 140.00   1.00    3.00    --   66.00  70.00 -60.63  105
 20  ω     35.00 140.00   1.00    3.00    --   66.00  71.00  60.78  105
 21  ω     35.00 140.00   1.00    3.00    --   66.00  71.00  95.42  105
 22  ω     39.00 143.00   1.00    3.00    --   70.00  69.00 135.96  104
 23  ω     39.00 144.00   1.00    3.00    --   70.00  71.00-101.45  105
 24  ω     39.00 144.00   1.00    3.00    --   70.00  70.00 165.08  105
 25  ω     39.00 144.00   1.00    3.00    --   70.00  70.00-155.15  105
 26  ω     40.00 143.00   1.00    3.00    --   70.00  67.00  44.65  103
 27  ω     39.00 143.00   1.00    3.00    --   70.00  69.00-126.91  104
 28  ω     49.00 151.00   1.00   12.00    --   78.00  59.00 -44.16  102
 29  ω     51.00 156.00   1.00   12.00    --   82.00  71.00-141.87  105
 30  ω     55.00 160.00   1.00   12.00    --   86.00  70.00-121.76  105
 31  ω     60.00 163.00   1.00   12.00    --   90.00  67.00 -90.35  103
 32  ω     78.00 178.00   1.00   12.00    --  107.00  61.00 150.00  100
 33  ω     78.00 178.00   1.00   12.00    --  107.00  61.00   0.00  100
 34  ω     78.00 178.00   1.00   12.00    --  107.00  61.00 -90.00  100
 35  ω     34.00 133.00   1.00   12.00    --  107.00 -45.00 -90.00   99
 36  ω     81.00 178.00   1.00   12.00    --  107.00  45.00 120.00   97
 37  ω     24.00 107.00   1.00   12.00    --  107.00 -94.00 -60.00   83
 38  ω     24.00 107.00   1.00   12.00    --  107.00 -94.00  90.00   83
 39  ω     37.00 127.00   1.00   12.00    --  107.00-145.00 -80.50   90
 40  ω     78.00 178.00   1.00   12.00    --  107.00  59.00 174.59  100
 41  ω     81.00 178.00   1.00   12.00    --  107.00  45.00   0.00   97
 42  ω     78.00 178.00   1.00   12.00    --  107.00  61.00 120.00  100
 43  ω     78.00 178.00   1.00   12.00    --  107.00  61.00-180.00  100
 44  ω     79.00 178.00   1.00   12.00    --  107.00  58.00  10.33   99
 45  ω     34.00 133.00   1.00   12.00    --  107.00 -45.00  90.00   99
 46  ω     97.00 178.00   1.00   12.00    --  107.00 125.00-150.00   81
 47  ω     34.00 112.00   1.00   12.00    --  107.00-125.00 -30.00   78
 48  ω     78.00 178.00   1.00   12.00    --  107.00  61.00-150.00  100
 49  ω     82.00 178.00   1.00   12.00    --  107.00  42.00 103.00   96
 50  ω     35.00 136.00   1.00   12.00    --  107.00 -61.00  30.00  101
 51  ω     78.00 178.00   1.00   12.00    --  107.00  61.00 -60.00  100
 52  ω     78.00 178.00   1.00   12.00    --  107.00  61.00  90.00  100
 53  ω     97.00 178.00   1.00   12.00    --  107.00 125.00 -90.00   81
 54  ω     78.00 178.00   1.00   12.00    --  107.00  61.00  30.00  100
 55  ω     35.00 136.00   1.00   12.00    --  107.00 -61.00 -90.00  101
 56  ω     79.00 178.00   1.00   12.00    --  107.00  54.00 -30.79   99
 57  ω     34.00 112.00   1.00   12.00    --  107.00-125.00 -60.00   78
 58  ω     97.00 178.00   1.00   12.00    --  107.00 125.00   0.00   81
 59  ω     97.00 178.00   1.00   12.00    --  107.00 125.00-120.00   81
 60  ω     34.00 112.00   1.00   12.00    --  107.00-125.00 120.00   78
 61  ω     34.00 112.00   1.00   12.00    --  107.00-125.00  90.00   78
 62  ω     24.00 107.00   1.00   12.00    --  107.00 -94.00   0.00   83
 63  ω     81.00 178.00   1.00   12.00    --  107.00  45.00 -60.00   97
 64  ω     34.00 112.00   1.00   12.00    --  107.00-125.00-150.00   78
 65  ω     78.00 178.00   1.00   12.00    --  107.00  61.00 -30.00  100
 66  ω     78.00 178.00   1.00   12.00    --  107.00  61.00-120.00  100
 67  ω     81.00 178.00   1.00   12.00    --  107.00  45.00 150.00   97
 68  ω     78.00 178.00   1.00   12.00    --  107.00  61.00  60.00  100
 69  ω      2.00  30.00   1.00    3.00    --   38.00  88.00  85.47   28
 70  ω    -74.00  34.00   1.00    3.00    --  -41.82  77.00 -30.00  108
 71  ω    -74.00  34.00   1.00    3.00    --  -41.82  77.00-180.00  108
 72  ω    -74.00  34.00   1.00    3.00    --  -41.82  77.00-150.00  108
 73  ω    -74.00  34.00   1.00    3.00    --  -41.82  77.00 -60.00  108
 74  ω   -114.00 -14.00   1.00    3.00    --  -41.82 -57.00-150.00  100
 75  ω    -74.00  34.00   1.00    3.00    --  -41.82  77.00 -90.00  108
 76  ω    -74.00  34.00   1.00    3.00    --  -41.82  77.00   0.00  108
 77  ω    -74.00  34.00   1.00    3.00    --  -41.82  77.00-120.00  108
 78  ω     27.00  98.00   1.00    3.00    --   41.82-125.00-180.00   71
 79  ω     16.00  42.00   1.00    3.00    --   50.00  81.00 -29.32   26
 80  ω     27.00 132.00   1.00    3.00    --   58.00  71.00-171.89  105
 81  ω     27.00 132.00   1.00    3.00    --   58.00  70.00  -1.69  105
 82  ω     27.00 132.00   1.00    3.00    --   58.00  71.00 -30.60  105
 83  ω     31.00 136.00   1.00    3.00    --   62.00  71.00  48.58  105
 84  ω     31.00 136.00   1.00    3.00    --   62.00  71.00 140.94  105
 85  ω     31.00 136.00   1.00    3.00    --   62.00  71.00 -64.25  105
 86  ω     31.00 135.00   1.00    3.00    --   62.00  69.00 -96.77  104
 87  ω     44.00 143.00   1.00    3.00    --   70.00  46.00 104.17   99
 88  ω     39.00 144.00   1.00    3.00    --   70.00  70.00 -60.21  105
 89  ω     45.00 143.00   1.00    3.00    --   70.00  43.00  10.80   98
 90  ω     42.00 143.00   1.00    3.00    --   70.00  58.00 112.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1025351000
_diffrn_orient_matrix_UB_12      0.0011093000
_diffrn_orient_matrix_UB_13      -0.0434353000
_diffrn_orient_matrix_UB_21      -0.0027642000
_diffrn_orient_matrix_UB_22      0.0856526000
_diffrn_orient_matrix_UB_23      -0.0225644000
_diffrn_orient_matrix_UB_31      0.1153947000
_diffrn_orient_matrix_UB_32      0.0371962000
_diffrn_orient_matrix_UB_33      0.0784084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11192
_reflns_number_total             12178
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.020
_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)+(0.0465P)²+1.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0921
_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:
 C111(H11A,H11B), C110(H11C,H11D), C210(H21A,H21B), C212(H21C,H21D), C109(H10A,
 H10B), C112(H11E,H11F), C211(H21E,H21F), C127(H12A,H12B), C209(H20A,H20B),
 C230(H23A,H23B), C130(H13A,H13B), C227(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C123(H123), C124(H124), C122(H122), C101(H101), C105(H105), C238(H238),
 C217(H217), C115(H115), C215(H215), C138(H138), C216(H216), C104(H104),
 C102(H102), C116(H116), C117(H117), C134(H134), C137(H137), C234(H234),
 C237(H237), C235(H235), C224(H224), C222(H222), C135(H135), C223(H223),
 C205(H205), C201(H201), C204(H204), C202(H202)
2.c Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F), C3B(H3BA,
 H3BB,H3BC)
;
_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
S107 S 0.28273(3) 0.13040(2) 0.06432(2) 0.02193(8) Uani 1 1 d . . . . .
S132 S 0.63870(4) -0.04259(2) 0.40171(2) 0.02413(8) Uani 1 1 d . . . . .
S232 S 0.24094(3) 0.64636(2) 0.47041(2) 0.02351(8) Uani 1 1 d . . . . .
S207 S 0.24616(4) 0.48296(2) 0.09299(2) 0.02797(9) Uani 1 1 d . . . . .
O126 O 0.54743(10) -0.12924(6) 0.18820(6) 0.0242(2) Uani 1 1 d . . . . .
O32A O 0.22359(11) 0.57209(6) 0.50614(6) 0.0290(2) Uani 1 1 d . . . . .
O2 O 0.22445(10) 0.05704(6) 0.01126(6) 0.0269(2) Uani 1 1 d . . . . .
O231 O 0.35104(11) 0.38887(6) 0.28581(6) 0.0264(2) Uani 1 1 d . . . . .
O131 O 0.18661(10) -0.08812(6) 0.08607(6) 0.0275(2) Uani 1 1 d . . . . .
O226 O 0.08930(11) 0.42941(6) 0.39415(6) 0.0288(2) Uani 1 1 d . . . . .
O1 O 0.33613(11) 0.20415(7) 0.03326(7) 0.0315(2) Uani 1 1 d . . . . .
O3 O 0.58907(11) -0.12570(6) 0.36936(7) 0.0308(2) Uani 1 1 d . . . . .
O32B O 0.33260(11) 0.71903(7) 0.51927(7) 0.0334(2) Uani 1 1 d . . . . .
O4 O 0.65093(11) -0.02149(7) 0.48350(6) 0.0337(2) Uani 1 1 d . . . . .
O7A O 0.16357(13) 0.49476(8) 0.01586(7) 0.0397(3) Uani 1 1 d . . . . .
O7B O 0.23721(14) 0.40238(7) 0.11292(7) 0.0399(3) Uani 1 1 d . . . . .
N213 N 0.27750(12) 0.63191(7) 0.38727(7) 0.0220(2) Uani 1 1 d . . . . .
N113 N 0.54490(12) 0.00824(7) 0.34131(7) 0.0214(2) Uani 1 1 d . . . . .
N108 N 0.40049(12) 0.11477(7) 0.14459(7) 0.0208(2) Uani 1 1 d . . . . .
N208 N 0.21985(13) 0.53253(7) 0.16605(7) 0.0254(3) Uani 1 1 d . . . . .
C120 C 0.46469(13) -0.01257(8) 0.16460(8) 0.0192(3) Uani 1 1 d . . . . .
C214 C 0.35833(14) 0.57702(8) 0.38957(8) 0.0206(3) Uani 1 1 d . . . . .
C121 C 0.47315(13) 0.06041(8) 0.12923(8) 0.0196(3) Uani 1 1 d . . . . .
C123 C 0.63816(14) 0.03941(9) 0.07385(8) 0.0235(3) Uani 1 1 d . . . . .
H123 H 0.695020 0.056210 0.042367 0.028 Uiso 1 1 calc R U . . .
C125 C 0.54824(14) -0.05749(8) 0.15322(8) 0.0206(3) Uani 1 1 d . . . . .
C119 C 0.36939(13) -0.04506(8) 0.21003(8) 0.0197(3) Uani 1 1 d . . . . .
C219 C 0.30542(13) 0.50513(8) 0.33682(8) 0.0198(3) Uani 1 1 d . . . . .
C220 C 0.16216(14) 0.47535(8) 0.28280(8) 0.0216(3) Uani 1 1 d . . . . .
C114 C 0.41017(14) -0.03941(8) 0.29442(8) 0.0207(3) Uani 1 1 d . . . . .
C106 C 0.16502(14) 0.14573(8) 0.10717(8) 0.0216(3) Uani 1 1 d . . . . .
C124 C 0.63431(14) -0.03155(9) 0.10952(8) 0.0229(3) Uani 1 1 d . . . . .
H124 H 0.691062 -0.062784 0.104053 0.027 Uiso 1 1 calc R U . . .
C122 C 0.55827(14) 0.08588(8) 0.08443(8) 0.0221(3) Uani 1 1 d . . . . .
H122 H 0.561638 0.135362 0.060993 0.027 Uiso 1 1 calc R U . . .
C233 C 0.08395(14) 0.66467(9) 0.42967(8) 0.0237(3) Uani 1 1 d . . . . .
C218 C 0.39490(14) 0.45972(8) 0.33743(8) 0.0218(3) Uani 1 1 d . . . . .
C101 C 0.16657(15) 0.22383(9) 0.12873(9) 0.0264(3) Uani 1 1 d . . . . .
H101 H 0.228380 0.269393 0.118384 0.032 Uiso 1 1 calc R U . . .
C133 C 0.79799(15) -0.00176(9) 0.39193(9) 0.0252(3) Uani 1 1 d . . . . .
C105 C 0.07231(14) 0.07827(9) 0.11928(9) 0.0243(3) Uani 1 1 d . . . . .
H105 H 0.070127 0.025049 0.102697 0.029 Uiso 1 1 calc R U . . .
C225 C 0.05979(15) 0.43531(9) 0.31261(9) 0.0253(3) Uani 1 1 d . . . . .
C111 C 0.48870(14) 0.13908(8) 0.32610(8) 0.0237(3) Uani 1 1 d . . . . .
H11A H 0.476766 0.183566 0.356663 0.028 Uiso 1 1 calc R U . . .
H11B H 0.398971 0.106996 0.290470 0.028 Uiso 1 1 calc R U . . .
C238 C -0.02952(15) 0.59921(9) 0.39708(9) 0.0270(3) Uani 1 1 d . . . . .
H238 H -0.023228 0.545295 0.398081 0.032 Uiso 1 1 calc R U . . .
C110 C 0.57441(14) 0.17561(9) 0.27462(9) 0.0249(3) Uani 1 1 d . . . . .
H11C H 0.640690 0.226990 0.303484 0.030 Uiso 1 1 calc R U . . .
H11D H 0.624415 0.137905 0.266608 0.030 Uiso 1 1 calc R U . . .
C217 C 0.52685(14) 0.48379(9) 0.38747(9) 0.0255(3) Uani 1 1 d . . . . .
H217 H 0.584810 0.452117 0.385603 0.031 Uiso 1 1 calc R U . . .
C103 C -0.01448(14) 0.16826(9) 0.18107(8) 0.0267(3) Uani 1 1 d . . . . .
C115 C 0.32100(15) -0.07455(9) 0.33433(9) 0.0252(3) Uani 1 1 d . . . . .
H115 H 0.350782 -0.070516 0.391296 0.030 Uiso 1 1 calc R U . . .
C215 C 0.49035(14) 0.60052(9) 0.44030(8) 0.0246(3) Uani 1 1 d . . . . .
H215 H 0.523126 0.649267 0.475500 0.029 Uiso 1 1 calc R U . . .
C210 C 0.19090(16) 0.66213(9) 0.21104(9) 0.0286(3) Uani 1 1 d . . . . .
H21A H 0.131162 0.629625 0.238350 0.034 Uiso 1 1 calc R U . . .
H21B H 0.155133 0.707474 0.190669 0.034 Uiso 1 1 calc R U . . .
C138 C 0.82905(15) -0.03745(9) 0.33171(9) 0.0274(3) Uani 1 1 d . . . . .
H138 H 0.764965 -0.082050 0.295804 0.033 Uiso 1 1 calc R U . . .
C216 C 0.57459(14) 0.55351(9) 0.44002(9) 0.0272(3) Uani 1 1 d . . . . .
H216 H 0.664288 0.569113 0.475635 0.033 Uiso 1 1 calc R U . . .
C104 C -0.01678(15) 0.09047(9) 0.15608(9) 0.0260(3) Uani 1 1 d . . . . .
H104 H -0.080846 0.044891 0.164502 0.031 Uiso 1 1 calc R U . . .
C212 C 0.32927(16) 0.71063(8) 0.35679(9) 0.0273(3) Uani 1 1 d . . . . .
H21C H 0.421310 0.738613 0.392429 0.033 Uiso 1 1 calc R U . . .
H21D H 0.271860 0.745958 0.357744 0.033 Uiso 1 1 calc R U . . .
C109 C 0.49175(15) 0.19218(8) 0.19334(9) 0.0247(3) Uani 1 1 d . . . . .
H10A H 0.438096 0.227761 0.200857 0.030 Uiso 1 1 calc R U . . .
H10B H 0.552216 0.220660 0.164483 0.030 Uiso 1 1 calc R U . . .
C221 C 0.12323(15) 0.48355(9) 0.20002(9) 0.0257(3) Uani 1 1 d . . . . .
C102 C 0.07629(15) 0.23440(9) 0.16570(9) 0.0283(3) Uani 1 1 d . . . . .
H102 H 0.076712 0.287691 0.180688 0.034 Uiso 1 1 calc R U . . .
C118 C 0.23443(14) -0.08574(8) 0.16851(8) 0.0226(3) Uani 1 1 d . . . . .
C228 C 0.16616(17) 0.31527(9) 0.39384(9) 0.0305(3) Uani 1 1 d . . . . .
C112 C 0.54870(15) 0.08514(9) 0.38441(8) 0.0250(3) Uani 1 1 d . . . . .
H11E H 0.642732 0.114676 0.415561 0.030 Uiso 1 1 calc R U . . .
H11F H 0.498155 0.071704 0.422570 0.030 Uiso 1 1 calc R U . . .
C129 C 0.25540(16) -0.19954(9) 0.05720(9) 0.0299(3) Uani 1 1 d . . . . .
C236 C -0.16310(16) 0.69305(10) 0.36039(9) 0.0301(3) Uani 1 1 d . . . . .
C116 C 0.18935(15) -0.11526(9) 0.29137(9) 0.0282(3) Uani 1 1 d . . . . .
H116 H 0.129108 -0.139918 0.318764 0.034 Uiso 1 1 calc R U . . .
C117 C 0.14532(15) -0.12014(9) 0.20868(9) 0.0272(3) Uani 1 1 d . . . . .
H117 H 0.054224 -0.146956 0.179190 0.033 Uiso 1 1 calc R U . . .
C211 C 0.33047(15) 0.69674(9) 0.27191(9) 0.0269(3) Uani 1 1 d . . . . .
H21E H 0.384002 0.658990 0.270905 0.032 Uiso 1 1 calc R U . . .
H21F H 0.374954 0.748881 0.255979 0.032 Uiso 1 1 calc R U . . .
C127 C 0.50372(16) -0.19991(9) 0.13051(9) 0.0282(3) Uani 1 1 d . . . . .
H12A H 0.511962 -0.248551 0.158480 0.034 Uiso 1 1 calc R U . . .
H12B H 0.559511 -0.192442 0.094998 0.034 Uiso 1 1 calc R U . . .
C128 C 0.36356(17) -0.20976(9) 0.08342(9) 0.0294(3) Uani 1 1 d . . . . .
C229 C 0.25018(17) 0.30682(9) 0.36741(9) 0.0302(3) Uani 1 1 d . . . . .
C206 C 0.41304(17) 0.53287(10) 0.10120(9) 0.0314(3) Uani 1 1 d . . . . .
C209 C 0.18803(16) 0.60929(9) 0.14044(9) 0.0290(3) Uani 1 1 d . . . . .
H20A H 0.098086 0.595835 0.099284 0.035 Uiso 1 1 calc R U . . .
H20B H 0.254127 0.639673 0.116015 0.035 Uiso 1 1 calc R U . . .
C134 C 0.89141(16) 0.06274(10) 0.44471(10) 0.0326(3) Uani 1 1 d . . . . .
H134 H 0.870176 0.085457 0.486699 0.039 Uiso 1 1 calc R U . . .
C230 C 0.35120(16) 0.31752(9) 0.32741(9) 0.0294(3) Uani 1 1 d . . . . .
H23A H 0.440682 0.324188 0.367388 0.035 Uiso 1 1 calc R U . . .
H23B H 0.329667 0.269474 0.288881 0.035 Uiso 1 1 calc R U . . .
C137 C 0.95563(16) -0.00641(10) 0.32533(9) 0.0300(3) Uani 1 1 d . . . . .
H137 H 0.978533 -0.031357 0.285377 0.036 Uiso 1 1 calc R U . . .
C130 C 0.13996(16) -0.16763(9) 0.04276(9) 0.0304(3) Uani 1 1 d . . . . .
H13A H 0.100030 -0.164509 -0.015334 0.036 Uiso 1 1 calc R U . . .
H13B H 0.070754 -0.203638 0.061638 0.036 Uiso 1 1 calc R U . . .
C227 C 0.07027(16) 0.34800(10) 0.41577(9) 0.0311(3) Uani 1 1 d . . . . .
H22A H -0.022471 0.314434 0.386830 0.037 Uiso 1 1 calc R U . . .
H22B H 0.085766 0.347978 0.474151 0.037 Uiso 1 1 calc R U . . .
C234 C 0.07543(16) 0.74358(9) 0.43009(9) 0.0280(3) Uani 1 1 d . . . . .
H234 H 0.153200 0.787828 0.454114 0.034 Uiso 1 1 calc R U . . .
C237 C -0.15228(16) 0.61403(10) 0.36304(9) 0.0302(3) Uani 1 1 d . . . . .
H237 H -0.230561 0.569590 0.341088 0.036 Uiso 1 1 calc R U . . .
C136 C 1.05028(16) 0.06032(10) 0.37584(10) 0.0311(3) Uani 1 1 d . . . . .
C235 C -0.04804(16) 0.75702(9) 0.39501(9) 0.0305(3) Uani 1 1 d . . . . .
H235 H -0.054053 0.810992 0.394644 0.037 Uiso 1 1 calc R U . . .
C224 C -0.07242(16) 0.40431(10) 0.26323(10) 0.0341(3) Uani 1 1 d . . . . .
H224 H -0.139558 0.378304 0.285464 0.041 Uiso 1 1 calc R U . . .
C222 C -0.00837(17) 0.45128(10) 0.15056(10) 0.0355(4) Uani 1 1 d . . . . .
H222 H -0.031458 0.456693 0.094742 0.043 Uiso 1 1 calc R U . . .
C135 C 1.01670(17) 0.09418(10) 0.43593(11) 0.0350(3) Uani 1 1 d . . . . .
H135 H 1.080106 0.139313 0.471396 0.042 Uiso 1 1 calc R U . . .
C3A C -0.10819(17) 0.18002(11) 0.22421(10) 0.0365(4) Uani 1 1 d . . . . .
H3AA H -0.173178 0.127798 0.222861 0.055 Uiso 1 1 calc R U . . .
H3AB H -0.155751 0.217991 0.197773 0.055 Uiso 1 1 calc R U . . .
H3AC H -0.056623 0.201918 0.280089 0.055 Uiso 1 1 calc R U . . .
C36A C 1.18402(17) 0.09515(11) 0.36504(12) 0.0387(4) Uani 1 1 d . . . . .
H36A H 1.214667 0.051207 0.348671 0.058 Uiso 1 1 calc R U . . .
H36B H 1.248944 0.124569 0.415792 0.058 Uiso 1 1 calc R U . . .
H36C H 1.175876 0.132461 0.323590 0.058 Uiso 1 1 calc R U . . .
C223 C -0.10651(17) 0.41116(11) 0.18199(11) 0.0400(4) Uani 1 1 d . . . . .
H223 H -0.196423 0.388594 0.147881 0.048 Uiso 1 1 calc R U . . .
C205 C 0.4400(2) 0.58883(11) 0.04891(12) 0.0424(4) Uani 1 1 d . . . . .
H205 H 0.368690 0.601988 0.009878 0.051 Uiso 1 1 calc R U . . .
C36B C -0.29636(18) 0.70836(12) 0.32092(12) 0.0444(4) Uani 1 1 d . . . . .
H36D H -0.296122 0.732497 0.270984 0.067 Uiso 1 1 calc R U . . .
H36E H -0.311697 0.745575 0.357190 0.067 Uiso 1 1 calc R U . . .
H36F H -0.367927 0.656974 0.308929 0.067 Uiso 1 1 calc R U . . .
C201 C 0.5159(2) 0.51004(13) 0.15621(11) 0.0461(4) Uani 1 1 d . . . . .
H201 H 0.496789 0.470163 0.190809 0.055 Uiso 1 1 calc R U . . .
C204 C 0.5714(2) 0.62555(12) 0.05381(15) 0.0547(5) Uani 1 1 d . . . . .
H204 H 0.589892 0.664707 0.018439 0.066 Uiso 1 1 calc R U . . .
C203 C 0.6764(2) 0.60626(14) 0.10926(14) 0.0579(6) Uani 1 1 d . . . . .
C202 C 0.6463(2) 0.54672(17) 0.15929(13) 0.0598(6) Uani 1 1 d . . . . .
H202 H 0.717232 0.531234 0.196166 0.072 Uiso 1 1 calc R U . . .
C3B C 0.8203(3) 0.6476(2) 0.1162(2) 0.0957(12) Uani 1 1 d . . . . .
H3BA H 0.868256 0.606829 0.118371 0.144 Uiso 1 1 calc R U . . .
H3BB H 0.863207 0.685613 0.165170 0.144 Uiso 1 1 calc R U . . .
H3BC H 0.822720 0.677289 0.069419 0.144 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
S107 O2 1.4276(11) . ?
S107 O1 1.4408(10) . ?
S107 N108 1.6759(12) . ?
S107 C106 1.7572(14) . ?
S132 O3 1.4260(11) . ?
S132 O4 1.4378(11) . ?
S132 N113 1.6718(11) . ?
S132 C133 1.7609(15) . ?
S232 O32A 1.4280(11) . ?
S232 O32B 1.4388(11) . ?
S232 N213 1.6668(12) . ?
S232 C233 1.7638(14) . ?
S207 O7A 1.4336(11) . ?
S207 O7B 1.4228(11) . ?
S207 N208 1.6737(13) . ?
S207 C206 1.7576(17) . ?
O126 C125 1.3893(16) . ?
O126 C127 1.4462(17) . ?
O231 C218 1.3881(17) . ?
O231 C230 1.4415(17) . ?
O131 C118 1.3797(17) . ?
O131 C130 1.4382(18) . ?
O226 C225 1.3840(18) . ?
O226 C227 1.4368(18) . ?
N213 C214 1.4536(17) . ?
N213 C212 1.4989(17) . ?
N113 C114 1.4511(18) . ?
N113 C112 1.5014(17) . ?
N108 C121 1.4540(16) . ?
N108 C109 1.4931(17) . ?
N208 C221 1.4557(19) . ?
N208 C209 1.4984(17) . ?
C120 C121 1.4058(18) . ?
C120 C125 1.4035(18) . ?
C120 C119 1.5044(18) . ?
C214 C219 1.4063(19) . ?
C214 C215 1.389(2) . ?
C121 C122 1.3906(18) . ?
C123 H123 0.9500 . ?
C123 C124 1.380(2) . ?
C123 C122 1.385(2) . ?
C125 C124 1.3848(19) . ?
C119 C114 1.4080(19) . ?
C119 C118 1.403(2) . ?
C219 C220 1.5029(19) . ?
C219 C218 1.4082(18) . ?
C220 C225 1.404(2) . ?
C220 C221 1.409(2) . ?
C114 C115 1.3919(19) . ?
C106 C101 1.3871(19) . ?
C106 C105 1.391(2) . ?
C124 H124 0.9500 . ?
C122 H122 0.9500 . ?
C233 C238 1.389(2) . ?
C233 C234 1.388(2) . ?
C218 C217 1.384(2) . ?
C101 H101 0.9500 . ?
C101 C102 1.390(2) . ?
C133 C138 1.392(2) . ?
C133 C134 1.383(2) . ?
C105 H105 0.9500 . ?
C105 C104 1.385(2) . ?
C225 C224 1.389(2) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C110 1.5263(19) . ?
C111 C112 1.5146(19) . ?
C238 H238 0.9500 . ?
C238 C237 1.388(2) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C109 1.518(2) . ?
C217 H217 0.9500 . ?
C217 C216 1.379(2) . ?
C103 C104 1.396(2) . ?
C103 C102 1.388(2) . ?
C103 C3A 1.506(2) . ?
C115 H115 0.9500 . ?
C115 C116 1.381(2) . ?
C215 H215 0.9500 . ?
C215 C216 1.384(2) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 C211 1.522(2) . ?
C210 C209 1.518(2) . ?
C138 H138 0.9500 . ?
C138 C137 1.386(2) . ?
C216 H216 0.9500 . ?
C104 H104 0.9500 . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C212 C211 1.517(2) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C221 C222 1.387(2) . ?
C102 H102 0.9500 . ?
C118 C117 1.392(2) . ?
C228 C229 1.193(2) . ?
C228 C227 1.462(2) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C129 C128 1.194(2) . ?
C129 C130 1.466(2) . ?
C236 C237 1.399(2) . ?
C236 C235 1.389(2) . ?
C236 C36B 1.507(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.380(2) . ?
C117 H117 0.9500 . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C127 C128 1.464(2) . ?
C229 C230 1.461(2) . ?
C206 C205 1.382(2) . ?
C206 C201 1.393(2) . ?
C209 H20A 0.9900 . ?
C209 H20B 0.9900 . ?
C134 H134 0.9500 . ?
C134 C135 1.392(2) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C137 H137 0.9500 . ?
C137 C136 1.394(2) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C227 H22A 0.9900 . ?
C227 H22B 0.9900 . ?
C234 H234 0.9500 . ?
C234 C235 1.387(2) . ?
C237 H237 0.9500 . ?
C136 C135 1.392(2) . ?
C136 C36A 1.499(2) . ?
C235 H235 0.9500 . ?
C224 H224 0.9500 . ?
C224 C223 1.379(2) . ?
C222 H222 0.9500 . ?
C222 C223 1.386(2) . ?
C135 H135 0.9500 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C223 H223 0.9500 . ?
C205 H205 0.9500 . ?
C205 C204 1.383(3) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C201 H201 0.9500 . ?
C201 C202 1.382(3) . ?
C204 H204 0.9500 . ?
C204 C203 1.382(3) . ?
C203 C202 1.402(4) . ?
C203 C3B 1.511(3) . ?
C202 H202 0.9500 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 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
O2 S107 O1 118.46(6) . . ?
O2 S107 N108 107.90(6) . . ?
O2 S107 C106 109.01(6) . . ?
O1 S107 N108 110.10(6) . . ?
O1 S107 C106 108.45(6) . . ?
N108 S107 C106 101.60(6) . . ?
O3 S132 O4 119.46(7) . . ?
O3 S132 N113 107.93(6) . . ?
O3 S132 C133 108.54(7) . . ?
O4 S132 N113 109.33(6) . . ?
O4 S132 C133 107.09(7) . . ?
N113 S132 C133 103.31(6) . . ?
O32A S232 O32B 118.49(7) . . ?
O32A S232 N213 108.28(6) . . ?
O32A S232 C233 109.27(7) . . ?
O32B S232 N213 110.98(6) . . ?
O32B S232 C233 107.51(7) . . ?
N213 S232 C233 100.86(6) . . ?
O7A S207 N208 110.46(7) . . ?
O7A S207 C206 107.05(8) . . ?
O7B S207 O7A 118.67(8) . . ?
O7B S207 N208 107.02(6) . . ?
O7B S207 C206 108.90(8) . . ?
N208 S207 C206 103.73(7) . . ?
C125 O126 C127 113.48(10) . . ?
C218 O231 C230 112.94(10) . . ?
C118 O131 C130 115.32(11) . . ?
C225 O226 C227 114.56(11) . . ?
C214 N213 S232 116.20(9) . . ?
C214 N213 C212 112.96(11) . . ?
C212 N213 S232 111.66(9) . . ?
C114 N113 S132 115.58(9) . . ?
C114 N113 C112 113.10(11) . . ?
C112 N113 S132 111.85(9) . . ?
C121 N108 S107 115.79(9) . . ?
C121 N108 C109 112.46(11) . . ?
C109 N108 S107 112.25(9) . . ?
C221 N208 S207 114.75(10) . . ?
C221 N208 C209 112.09(12) . . ?
C209 N208 S207 111.29(9) . . ?
C121 C120 C119 123.83(11) . . ?
C125 C120 C121 116.35(12) . . ?
C125 C120 C119 119.78(12) . . ?
C219 C214 N213 119.88(12) . . ?
C215 C214 N213 118.32(12) . . ?
C215 C214 C219 121.63(12) . . ?
C120 C121 N108 120.08(11) . . ?
C122 C121 N108 118.06(12) . . ?
C122 C121 C120 121.66(12) . . ?
C124 C123 H123 120.3 . . ?
C124 C123 C122 119.32(12) . . ?
C122 C123 H123 120.3 . . ?
O126 C125 C120 119.39(12) . . ?
C124 C125 O126 118.63(12) . . ?
C124 C125 C120 121.96(12) . . ?
C114 C119 C120 122.81(12) . . ?
C118 C119 C120 120.23(12) . . ?
C118 C119 C114 116.91(12) . . ?
C214 C219 C220 123.83(12) . . ?
C214 C219 C218 116.05(12) . . ?
C218 C219 C220 120.11(12) . . ?
C225 C220 C219 120.99(12) . . ?
C225 C220 C221 116.33(13) . . ?
C221 C220 C219 122.65(12) . . ?
C119 C114 N113 119.83(12) . . ?
C115 C114 N113 118.82(12) . . ?
C115 C114 C119 121.23(13) . . ?
C101 C106 S107 120.02(11) . . ?
C101 C106 C105 121.39(13) . . ?
C105 C106 S107 118.59(10) . . ?
C123 C124 C125 120.41(12) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C121 C122 H122 119.9 . . ?
C123 C122 C121 120.27(13) . . ?
C123 C122 H122 119.9 . . ?
C238 C233 S232 118.95(11) . . ?
C234 C233 S232 119.96(12) . . ?
C234 C233 C238 121.08(14) . . ?
O231 C218 C219 119.52(12) . . ?
C217 C218 O231 118.34(12) . . ?
C217 C218 C219 122.14(13) . . ?
C106 C101 H101 120.5 . . ?
C106 C101 C102 118.97(14) . . ?
C102 C101 H101 120.5 . . ?
C138 C133 S132 118.59(12) . . ?
C134 C133 S132 120.47(11) . . ?
C134 C133 C138 120.91(14) . . ?
C106 C105 H105 120.8 . . ?
C104 C105 C106 118.46(13) . . ?
C104 C105 H105 120.8 . . ?
O226 C225 C220 119.47(13) . . ?
O226 C225 C224 118.45(13) . . ?
C224 C225 C220 122.02(14) . . ?
H11A C111 H11B 107.7 . . ?
C110 C111 H11A 108.9 . . ?
C110 C111 H11B 108.9 . . ?
C112 C111 H11A 108.9 . . ?
C112 C111 H11B 108.9 . . ?
C112 C111 C110 113.27(12) . . ?
C233 C238 H238 120.6 . . ?
C237 C238 C233 118.75(14) . . ?
C237 C238 H238 120.6 . . ?
C111 C110 H11C 109.1 . . ?
C111 C110 H11D 109.1 . . ?
H11C C110 H11D 107.8 . . ?
C109 C110 C111 112.62(12) . . ?
C109 C110 H11C 109.1 . . ?
C109 C110 H11D 109.1 . . ?
C218 C217 H217 119.8 . . ?
C216 C217 C218 120.34(13) . . ?
C216 C217 H217 119.8 . . ?
C104 C103 C3A 120.56(14) . . ?
C102 C103 C104 118.67(13) . . ?
C102 C103 C3A 120.77(14) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 C114 120.21(13) . . ?
C116 C115 H115 119.9 . . ?
C214 C215 H215 119.7 . . ?
C216 C215 C214 120.56(13) . . ?
C216 C215 H215 119.7 . . ?
H21A C210 H21B 107.7 . . ?
C211 C210 H21A 108.9 . . ?
C211 C210 H21B 108.9 . . ?
C209 C210 H21A 108.9 . . ?
C209 C210 H21B 108.9 . . ?
C209 C210 C211 113.41(13) . . ?
C133 C138 H138 120.8 . . ?
C137 C138 C133 118.49(14) . . ?
C137 C138 H138 120.8 . . ?
C217 C216 C215 119.24(13) . . ?
C217 C216 H216 120.4 . . ?
C215 C216 H216 120.4 . . ?
C105 C104 C103 121.45(14) . . ?
C105 C104 H104 119.3 . . ?
C103 C104 H104 119.3 . . ?
N213 C212 H21C 109.4 . . ?
N213 C212 H21D 109.4 . . ?
N213 C212 C211 110.98(11) . . ?
H21C C212 H21D 108.0 . . ?
C211 C212 H21C 109.4 . . ?
C211 C212 H21D 109.4 . . ?
N108 C109 C110 110.57(11) . . ?
N108 C109 H10A 109.5 . . ?
N108 C109 H10B 109.5 . . ?
C110 C109 H10A 109.5 . . ?
C110 C109 H10B 109.5 . . ?
H10A C109 H10B 108.1 . . ?
C220 C221 N208 119.78(13) . . ?
C222 C221 N208 118.48(13) . . ?
C222 C221 C220 121.55(14) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 120.99(13) . . ?
C103 C102 H102 119.5 . . ?
O131 C118 C119 119.42(12) . . ?
O131 C118 C117 118.84(13) . . ?
C117 C118 C119 121.65(13) . . ?
C229 C228 C227 163.15(16) . . ?
N113 C112 C111 111.31(11) . . ?
N113 C112 H11E 109.4 . . ?
N113 C112 H11F 109.4 . . ?
C111 C112 H11E 109.4 . . ?
C111 C112 H11F 109.4 . . ?
H11E C112 H11F 108.0 . . ?
C128 C129 C130 163.78(16) . . ?
C237 C236 C36B 120.78(16) . . ?
C235 C236 C237 118.36(14) . . ?
C235 C236 C36B 120.85(15) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.01(13) . . ?
C117 C116 H116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C116 C117 C118 119.96(14) . . ?
C116 C117 H117 120.0 . . ?
C210 C211 H21E 108.9 . . ?
C210 C211 H21F 108.9 . . ?
C212 C211 C210 113.17(12) . . ?
C212 C211 H21E 108.9 . . ?
C212 C211 H21F 108.9 . . ?
H21E C211 H21F 107.8 . . ?
O126 C127 H12A 110.2 . . ?
O126 C127 H12B 110.2 . . ?
O126 C127 C128 107.43(12) . . ?
H12A C127 H12B 108.5 . . ?
C128 C127 H12A 110.2 . . ?
C128 C127 H12B 110.2 . . ?
C129 C128 C127 162.82(16) . . ?
C228 C229 C230 164.56(16) . . ?
C205 C206 S207 119.89(14) . . ?
C205 C206 C201 120.95(17) . . ?
C201 C206 S207 118.93(14) . . ?
N208 C209 C210 111.28(11) . . ?
N208 C209 H20A 109.4 . . ?
N208 C209 H20B 109.4 . . ?
C210 C209 H20A 109.4 . . ?
C210 C209 H20B 109.4 . . ?
H20A C209 H20B 108.0 . . ?
C133 C134 H134 120.2 . . ?
C133 C134 C135 119.59(15) . . ?
C135 C134 H134 120.2 . . ?
O231 C230 C229 107.72(11) . . ?
O231 C230 H23A 110.2 . . ?
O231 C230 H23B 110.2 . . ?
C229 C230 H23A 110.2 . . ?
C229 C230 H23B 110.2 . . ?
H23A C230 H23B 108.5 . . ?
C138 C137 H137 119.0 . . ?
C138 C137 C136 121.92(14) . . ?
C136 C137 H137 119.0 . . ?
O131 C130 C129 107.76(12) . . ?
O131 C130 H13A 110.2 . . ?
O131 C130 H13B 110.2 . . ?
C129 C130 H13A 110.2 . . ?
C129 C130 H13B 110.2 . . ?
H13A C130 H13B 108.5 . . ?
O226 C227 C228 107.64(12) . . ?
O226 C227 H22A 110.2 . . ?
O226 C227 H22B 110.2 . . ?
C228 C227 H22A 110.2 . . ?
C228 C227 H22B 110.2 . . ?
H22A C227 H22B 108.5 . . ?
C233 C234 H234 120.4 . . ?
C235 C234 C233 119.16(14) . . ?
C235 C234 H234 120.4 . . ?
C238 C237 C236 121.35(15) . . ?
C238 C237 H237 119.3 . . ?
C236 C237 H237 119.3 . . ?
C137 C136 C36A 120.80(15) . . ?
C135 C136 C137 118.21(14) . . ?
C135 C136 C36A 120.98(16) . . ?
C236 C235 H235 119.4 . . ?
C234 C235 C236 121.25(14) . . ?
C234 C235 H235 119.4 . . ?
C225 C224 H224 119.9 . . ?
C223 C224 C225 120.19(15) . . ?
C223 C224 H224 119.9 . . ?
C221 C222 H222 119.8 . . ?
C223 C222 C221 120.47(15) . . ?
C223 C222 H222 119.8 . . ?
C134 C135 C136 120.83(16) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 H135 119.6 . . ?
C103 C3A H3AA 109.5 . . ?
C103 C3A H3AB 109.5 . . ?
C103 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C136 C36A H36A 109.5 . . ?
C136 C36A H36B 109.5 . . ?
C136 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C224 C223 C222 119.39(15) . . ?
C224 C223 H223 120.3 . . ?
C222 C223 H223 120.3 . . ?
C206 C205 H205 120.2 . . ?
C206 C205 C204 119.52(19) . . ?
C204 C205 H205 120.2 . . ?
C236 C36B H36D 109.5 . . ?
C236 C36B H36E 109.5 . . ?
C236 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C206 C201 H201 120.8 . . ?
C202 C201 C206 118.5(2) . . ?
C202 C201 H201 120.8 . . ?
C205 C204 H204 119.4 . . ?
C203 C204 C205 121.1(2) . . ?
C203 C204 H204 119.4 . . ?
C204 C203 C202 118.34(19) . . ?
C204 C203 C3B 121.3(3) . . ?
C202 C203 C3B 120.3(3) . . ?
C201 C202 C203 121.5(2) . . ?
C201 C202 H202 119.2 . . ?
C203 C202 H202 119.2 . . ?
C203 C3B H3BA 109.5 . . ?
C203 C3B H3BB 109.5 . . ?
C203 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?

_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 1.511
_oxdiff_exptl_absorpt_empirical_full_min 0.815
