# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_20200794
_database_code_depnum_ccdc_archive 'CCDC 2245439'
loop_
_audit_author_name
_audit_author_address
Wang
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N2 O4 S2'
_chemical_formula_sum            'C30 H26 N2 O4 S2'
_chemical_formula_weight         542.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O4
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                   14.8339(3)
_cell_length_b                   12.30923(16)
_cell_length_c                   16.3416(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.684(2)
_cell_angle_gamma                90
_cell_volume                     2732.55(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9210
_cell_measurement_theta_min      3.5630
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10154
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         4.651
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  23.00   0.50    2.50    --  -33.50  57.00  60.00  150
  2  ω    -66.00 -32.00   0.50    2.50    --  -33.50 178.00   0.00   68
  3  ω    -99.00 -33.00   0.50    2.50    --  -33.50 178.00 -60.00  132
  4  ω   -101.00 -32.00   0.50    2.50    --  -33.50 -57.00 -30.00  138
  5  ω     66.00 106.00   0.50    2.50    --   36.47  77.00 -60.00   80
  6  ω     46.00  73.00   0.50    2.50    --   36.47 -99.00   0.00   54
  7  ω      3.00  29.00   0.50    2.50    --   36.47 -99.00   0.00   52
  8  ω     19.00  59.00   0.50    2.50    --   36.47  77.00 -60.00   80
  9  ω    -31.00  47.00   0.50    2.50    --   36.47 -57.00-180.00  156
 10  ω     57.00  82.00   0.50    2.50    --   36.47 178.00-120.00   50
 11  ω     64.00  93.00   0.50    2.50    --   36.47 178.00-150.00   58
 12  ω     41.00  97.00   0.50    6.00    --  108.00 -94.00 -60.00  112
 13  ω     47.00 134.00   0.50    6.00    --  108.00 -30.00  60.00  174
 14  ω     70.00 108.00   0.50    6.00    --  108.00-111.00  30.00   76
 15  ω     44.00 114.00   0.50    6.00    --  108.00 -61.00  90.00  140
 16  ω     71.00 170.00   0.50    6.00    --  108.00  15.00 -90.00  198
 17  ω     51.00 128.00   0.50    6.00    --  108.00 -45.00 150.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0928242000
_diffrn_orient_matrix_UB_12      0.0044774000
_diffrn_orient_matrix_UB_13      -0.0202230000
_diffrn_orient_matrix_UB_21      -0.0628266000
_diffrn_orient_matrix_UB_22      -0.0268524000
_diffrn_orient_matrix_UB_23      -0.0987642000
_diffrn_orient_matrix_UB_31      -0.0172035000
_diffrn_orient_matrix_UB_32      0.1221195000
_diffrn_orient_matrix_UB_33      -0.0209738000
_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                3916
_reflns_number_total             4869
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.031
_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)+(0.0704P)²+0.3164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
;
_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
S1 S 0.48288(4) 0.35161(4) 0.33617(4) 0.04876(17) Uani 1 1 d . . . . .
S2 S 0.76964(5) 0.43989(5) 0.26290(4) 0.05143(17) Uani 1 1 d . . . . .
O1 O 0.45034(14) 0.24790(13) 0.29695(13) 0.0655(5) Uani 1 1 d . . . . .
O2 O 0.54806(14) 0.36037(15) 0.42803(11) 0.0647(5) Uani 1 1 d . . . . .
O3 O 0.71325(15) 0.37341(16) 0.18738(12) 0.0701(5) Uani 1 1 d . . . . .
O4 O 0.85016(15) 0.50242(17) 0.26063(14) 0.0745(6) Uani 1 1 d . . . . .
N1 N 0.54271(14) 0.40775(14) 0.27782(12) 0.0451(4) Uani 1 1 d . . . . .
N2 N 0.79633(15) 0.65979(16) 0.40180(13) 0.0529(5) Uani 1 1 d . . . . .
C1 C 0.68576(16) 0.53248(17) 0.28106(14) 0.0445(5) Uani 1 1 d . . . . .
H1 H 0.6530 0.5817 0.2306 0.053 Uiso 1 1 calc R . . . .
C2 C 0.61599(16) 0.48364(16) 0.31838(14) 0.0418(5) Uani 1 1 d . . . . .
C3 C 0.49340(16) 0.40534(19) 0.18130(14) 0.0480(5) Uani 1 1 d . . . . .
C4 C 0.4878(2) 0.3089(3) 0.13588(19) 0.0679(7) Uani 1 1 d . . . . .
H4 H 0.5159 0.2458 0.1670 0.082 Uiso 1 1 calc R . . . .
C5 C 0.4405(3) 0.3075(3) 0.0446(2) 0.0881(10) Uani 1 1 d . . . . .
H5 H 0.4355 0.2427 0.0137 0.106 Uiso 1 1 calc R . . . .
C6 C 0.4007(3) 0.4003(4) -0.0013(2) 0.0946(12) Uani 1 1 d . . . . .
H6 H 0.3700 0.3984 -0.0634 0.113 Uiso 1 1 calc R . . . .
C7 C 0.4053(2) 0.4966(3) 0.0429(2) 0.0815(10) Uani 1 1 d . . . . .
H7 H 0.3777 0.5594 0.0110 0.098 Uiso 1 1 calc R . . . .
C8 C 0.45196(18) 0.4992(2) 0.13608(17) 0.0584(6) Uani 1 1 d . . . . .
H8 H 0.4549 0.5634 0.1671 0.070 Uiso 1 1 calc R . . . .
C9 C 0.37998(17) 0.43431(18) 0.31408(15) 0.0486(5) Uani 1 1 d . . . . .
C10 C 0.29383(19) 0.4105(2) 0.24202(18) 0.0633(7) Uani 1 1 d . . . . .
H10 H 0.2899 0.3511 0.2057 0.076 Uiso 1 1 calc R . . . .
C11 C 0.2135(2) 0.4770(3) 0.2250(2) 0.0763(8) Uani 1 1 d . . . . .
H11 H 0.1555 0.4631 0.1755 0.092 Uiso 1 1 calc R . . . .
C12 C 0.2173(2) 0.5645(2) 0.2804(2) 0.0725(8) Uani 1 1 d . . . . .
C13 C 0.3047(2) 0.5859(2) 0.3514(2) 0.0728(8) Uani 1 1 d . . . . .
H13 H 0.3086 0.6448 0.3884 0.087 Uiso 1 1 calc R . . . .
C14 C 0.3862(2) 0.5224(2) 0.36899(17) 0.0610(6) Uani 1 1 d . . . . .
H14 H 0.4449 0.5382 0.4171 0.073 Uiso 1 1 calc R . . . .
C15 C 0.1266(3) 0.6315(3) 0.2635(3) 0.1100(14) Uani 1 1 d . . . . .
H15A H 0.0910 0.6417 0.2004 0.165 Uiso 1 1 calc GR . . . .
H15B H 0.1455 0.7010 0.2920 0.165 Uiso 1 1 calc GR . . . .
H15C H 0.0855 0.5947 0.2874 0.165 Uiso 1 1 calc GR . . . .
C16 C 0.72806(17) 0.59093(17) 0.37195(14) 0.0457(5) Uani 1 1 d . . . . .
C17 C 0.65663(17) 0.53501(19) 0.39747(15) 0.0493(5) Uani 1 1 d . . . . .
H17 H 0.6440 0.5349 0.4488 0.059 Uiso 1 1 calc R . . . .
C18 C 0.82332(17) 0.6960(2) 0.49114(16) 0.0507(5) Uani 1 1 d . . . . .
C19 C 0.8242(2) 0.8056(2) 0.50931(19) 0.0704(7) Uani 1 1 d . . . . .
H19 H 0.8063 0.8556 0.4628 0.084 Uiso 1 1 calc R . . . .
C20 C 0.8515(3) 0.8418(3) 0.5962(2) 0.0804(9) Uani 1 1 d . . . . .
H20 H 0.8488 0.9156 0.6072 0.096 Uiso 1 1 calc R . . . .
C21 C 0.8818(2) 0.7710(3) 0.66506(19) 0.0740(8) Uani 1 1 d . . . . .
H21 H 0.9000 0.7958 0.7233 0.089 Uiso 1 1 calc R . . . .
C22 C 0.8857(3) 0.6626(3) 0.6487(2) 0.0791(9) Uani 1 1 d . . . . .
H22 H 0.9093 0.6140 0.6962 0.095 Uiso 1 1 calc R . . . .
C23 C 0.8548(2) 0.6246(2) 0.56216(18) 0.0672(7) Uani 1 1 d . . . . .
H23 H 0.8553 0.5504 0.5517 0.081 Uiso 1 1 calc R . . . .
C24 C 0.81413(16) 0.35772(18) 0.35925(15) 0.0469(5) Uani 1 1 d . . . . .
C25 C 0.90095(18) 0.3839(2) 0.42957(18) 0.0587(6) Uani 1 1 d . . . . .
H25 H 0.9353 0.4461 0.4269 0.070 Uiso 1 1 calc R . . . .
C26 C 0.9369(2) 0.3182(2) 0.50361(18) 0.0673(7) Uani 1 1 d . . . . .
H26 H 0.9953 0.3369 0.5510 0.081 Uiso 1 1 calc R . . . .
C27 C 0.8882(2) 0.2253(2) 0.50898(19) 0.0655(7) Uani 1 1 d . . . . .
C28 C 0.8000(2) 0.2008(2) 0.4378(2) 0.0693(7) Uani 1 1 d . . . . .
H28 H 0.7653 0.1391 0.4409 0.083 Uiso 1 1 calc R . . . .
C29 C 0.76287(19) 0.2656(2) 0.36306(18) 0.0601(6) Uani 1 1 d . . . . .
H29 H 0.7041 0.2476 0.3158 0.072 Uiso 1 1 calc R . . . .
C30 C 0.9302(3) 0.1506(3) 0.5894(2) 0.1057(13) Uani 1 1 d . . . . .
H30A H 0.8825 0.1403 0.6145 0.159 Uiso 1 1 calc GR . . . .
H30B H 0.9887 0.1825 0.6333 0.159 Uiso 1 1 calc GR . . . .
H30C H 0.9461 0.0816 0.5711 0.159 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4230(17) . ?
S1 O2 1.4261(18) . ?
S1 N1 1.6894(19) . ?
S1 C9 1.748(2) . ?
S2 O3 1.4363(19) . ?
S2 O4 1.434(2) . ?
S2 C1 1.798(2) . ?
S2 C24 1.762(2) . ?
N1 C2 1.384(3) . ?
N1 C3 1.448(3) . ?
N2 C16 1.259(3) . ?
N2 C18 1.421(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.520(3) . ?
C1 C16 1.539(3) . ?
C2 C16 2.026(3) . ?
C2 C17 1.345(3) . ?
C3 C4 1.384(3) . ?
C3 C8 1.376(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(3) . ?
C9 C14 1.387(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(4) . ?
C12 C13 1.375(4) . ?
C12 C15 1.506(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.458(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(4) . ?
C18 C23 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.350(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(3) . ?
C24 C29 1.381(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(4) . ?
C27 C28 1.391(4) . ?
C27 C30 1.518(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(4) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.38(12) . . ?
O1 S1 N1 105.83(10) . . ?
O1 S1 C9 108.63(11) . . ?
O2 S1 N1 105.99(10) . . ?
O2 S1 C9 109.88(11) . . ?
N1 S1 C9 104.98(10) . . ?
O3 S2 C1 107.47(11) . . ?
O3 S2 C24 108.70(11) . . ?
O4 S2 O3 119.17(12) . . ?
O4 S2 C1 107.63(11) . . ?
O4 S2 C24 108.33(11) . . ?
C24 S2 C1 104.60(10) . . ?
C2 N1 S1 119.70(14) . . ?
C2 N1 C3 119.44(18) . . ?
C3 N1 S1 117.15(15) . . ?
C16 N2 C18 117.4(2) . . ?
S2 C1 H1 113.3 . . ?
C2 C1 S2 116.32(15) . . ?
C2 C1 H1 113.3 . . ?
C2 C1 C16 82.94(15) . . ?
C16 C1 S2 114.51(15) . . ?
C16 C1 H1 113.3 . . ?
N1 C2 C1 127.24(18) . . ?
N1 C2 C16 175.84(17) . . ?
C1 C2 C16 48.93(12) . . ?
C17 C2 N1 137.8(2) . . ?
C17 C2 C1 94.88(18) . . ?
C17 C2 C16 45.97(13) . . ?
C4 C3 N1 119.8(2) . . ?
C8 C3 N1 119.3(2) . . ?
C8 C3 C4 120.9(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C7 119.0(3) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 S1 119.11(19) . . ?
C10 C9 C14 121.1(2) . . ?
C14 C9 S1 119.8(2) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(3) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C15 120.3(3) . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 C15 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 H14 120.4 . . ?
C13 C14 C9 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C1 129.9(2) . . ?
N2 C16 C2 177.35(19) . . ?
N2 C16 C17 140.4(2) . . ?
C1 C16 C2 48.13(11) . . ?
C17 C16 C1 89.65(17) . . ?
C17 C16 C2 41.53(12) . . ?
C2 C17 C16 92.51(18) . . ?
C2 C17 H17 133.7 . . ?
C16 C17 H17 133.7 . . ?
C19 C18 N2 120.1(2) . . ?
C23 C18 N2 121.7(2) . . ?
C23 C18 C19 118.1(2) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.4(3) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 S2 120.05(18) . . ?
C25 C24 C29 120.2(2) . . ?
C29 C24 S2 119.77(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 118.0(2) . . ?
C26 C27 C30 121.1(3) . . ?
C28 C27 C30 120.9(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 H29 120.5 . . ?
C28 C29 C24 119.0(2) . . ?
C28 C29 H29 120.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O1 0.98 2.49 3.266(3) 136.2 2_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C2 C1 172.04(16) . . . . ?
S1 N1 C2 C17 -3.3(4) . . . . ?
S1 N1 C3 C4 -74.5(3) . . . . ?
S1 N1 C3 C8 105.0(2) . . . . ?
S1 C9 C10 C11 -179.5(2) . . . . ?
S1 C9 C14 C13 -179.4(2) . . . . ?
S2 C1 C2 N1 -64.0(3) . . . . ?
S2 C1 C2 C16 113.90(18) . . . . ?
S2 C1 C2 C17 112.82(18) . . . . ?
S2 C1 C16 N2 66.6(3) . . . . ?
S2 C1 C16 C2 -115.75(17) . . . . ?
S2 C1 C16 C17 -114.77(17) . . . . ?
S2 C24 C25 C26 -178.2(2) . . . . ?
S2 C24 C29 C28 178.3(2) . . . . ?
O1 S1 N1 C2 -153.11(17) . . . . ?
O1 S1 N1 C3 48.71(19) . . . . ?
O1 S1 C9 C10 -23.1(2) . . . . ?
O1 S1 C9 C14 156.92(19) . . . . ?
O2 S1 N1 C2 -24.20(19) . . . . ?
O2 S1 N1 C3 177.61(17) . . . . ?
O2 S1 C9 C10 -156.7(2) . . . . ?
O2 S1 C9 C14 23.3(2) . . . . ?
O3 S2 C1 C2 71.65(18) . . . . ?
O3 S2 C1 C16 165.94(16) . . . . ?
O3 S2 C24 C25 151.0(2) . . . . ?
O3 S2 C24 C29 -27.4(2) . . . . ?
O4 S2 C1 C2 -158.84(16) . . . . ?
O4 S2 C1 C16 -64.55(18) . . . . ?
O4 S2 C24 C25 20.1(2) . . . . ?
O4 S2 C24 C29 -158.3(2) . . . . ?
N1 S1 C9 C10 89.7(2) . . . . ?
N1 S1 C9 C14 -90.2(2) . . . . ?
N1 C2 C17 C16 177.4(3) . . . . ?
N1 C3 C4 C5 179.6(2) . . . . ?
N1 C3 C8 C7 179.4(2) . . . . ?
N2 C16 C17 C2 177.3(3) . . . . ?
N2 C18 C19 C20 -179.3(3) . . . . ?
N2 C18 C23 C22 176.4(3) . . . . ?
C1 S2 C24 C25 -94.5(2) . . . . ?
C1 S2 C24 C29 87.1(2) . . . . ?
C1 C2 C17 C16 1.12(18) . . . . ?
C1 C16 C17 C2 -1.11(18) . . . . ?
C2 N1 C3 C4 127.3(2) . . . . ?
C2 N1 C3 C8 -53.3(3) . . . . ?
C2 C1 C16 N2 -177.7(3) . . . . ?
C2 C1 C16 C17 0.98(16) . . . . ?
C3 N1 C2 C1 -30.3(3) . . . . ?
C3 N1 C2 C17 154.4(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C3 C8 C7 -1.2(4) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C3 0.9(4) . . . . ?
C8 C3 C4 C5 0.2(4) . . . . ?
C9 S1 N1 C2 92.09(18) . . . . ?
C9 S1 N1 C3 -66.10(18) . . . . ?
C9 C10 C11 C12 -1.9(5) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C10 C11 C12 C13 2.2(5) . . . . ?
C10 C11 C12 C15 -176.2(3) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C14 C9 C10 C11 0.4(4) . . . . ?
C15 C12 C13 C14 177.3(3) . . . . ?
C16 N2 C18 C19 -125.6(3) . . . . ?
C16 N2 C18 C23 58.4(3) . . . . ?
C16 C1 C2 N1 -177.9(2) . . . . ?
C16 C1 C2 C17 -1.07(17) . . . . ?
C18 N2 C16 C1 -176.7(2) . . . . ?
C18 N2 C16 C17 5.4(4) . . . . ?
C18 C19 C20 C21 2.9(5) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 -2.8(5) . . . . ?
C21 C22 C23 C18 2.6(5) . . . . ?
C23 C18 C19 C20 -3.1(4) . . . . ?
C24 S2 C1 C2 -43.77(18) . . . . ?
C24 S2 C1 C16 50.51(18) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C25 C26 C27 C30 177.6(3) . . . . ?
C26 C27 C28 C29 1.4(5) . . . . ?
C27 C28 C29 C24 -0.7(4) . . . . ?
C29 C24 C25 C26 0.2(4) . . . . ?
C30 C27 C28 C29 -177.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.841
####################################################################### 
# 
# 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_202007102
_database_code_depnum_ccdc_archive 'CCDC 2245441'
loop_
_audit_author_name
_audit_author_address
Wang
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N2 O4 S2'
_chemical_formula_sum            'C30 H26 N2 O4 S2'
_chemical_formula_weight         542.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O4S1
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                   13.4850(4)
_cell_length_b                   19.8890(6)
_cell_length_c                   10.2754(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.645(3)
_cell_angle_gamma                90
_cell_volume                     2724.59(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4550
_cell_measurement_theta_min      4.4360
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10589
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_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     22.00  48.00   1.00    1.00    --    0.00  57.00 -90.00   26
  2  ω    -57.00 -32.00   1.00    4.25    --  -33.50 178.00  90.00   25
  3  ω    -94.00 -50.00   1.00    4.25    --  -33.50 178.00 150.00   44
  4  ω   -102.00 -50.00   1.00    4.25    --  -33.50 -57.00  30.00   52
  5  ω     78.00 107.00   1.00    4.25    --   36.47  37.00  60.00   29
  6  ω      2.00  67.00   1.00    4.25    --   36.47 -99.00-150.00   65
  7  ω     16.00  50.00   1.00    4.25    --   36.47  37.00  60.00   34
  8  ω     30.00  56.00   1.00    4.25    --   36.47 -99.00-120.00   26
  9  ω     76.00 110.00   1.00    4.25    --   36.47 178.00-120.00   34
 10  ω     65.00 105.00   1.00    4.25    --   36.47  77.00  60.00   40
 11  ω     22.00  51.00   1.00    4.25    --   36.47  77.00  60.00   29
 12  ω     -2.00  24.00   1.00    4.25    --   36.47 -99.00-120.00   26
 13  ω     51.00 106.00   1.00   12.50    --  108.00 -94.00  90.00   55
 14  ω    105.00 178.00   1.00   12.50    --  108.00 111.00  30.00   73
 15  ω     40.00  91.00   1.00   12.50    --  108.00 -94.00  30.00   51
 16  ω     38.00 144.00   1.00   12.50    --  108.00 -15.00  90.00  106
 17  ω     43.00 103.00   1.00   12.50    --  108.00-111.00-150.00   60
 18  ω    107.00 172.00   1.00   12.50    --  108.00  61.00 120.00   65
 19  ω     49.00  81.00   1.00   12.50    --  108.00-111.00 -30.00   32
 20  ω     55.00 132.00   1.00   12.50    --  108.00 -30.00   0.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188133000
_diffrn_orient_matrix_UB_12      -0.0760723000
_diffrn_orient_matrix_UB_13      -0.0169722000
_diffrn_orient_matrix_UB_21      -0.0141801000
_diffrn_orient_matrix_UB_22      0.0084810000
_diffrn_orient_matrix_UB_23      -0.1507482000
_diffrn_orient_matrix_UB_31      0.1131310000
_diffrn_orient_matrix_UB_32      -0.0116319000
_diffrn_orient_matrix_UB_33      0.0015202000
_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                3688
_reflns_number_total             4851
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.014
_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)+(0.0691P)²+0.3985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1357
_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:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67802(6) 0.43296(4) 0.07271(6) 0.0605(2) Uani 1 1 d . . . . .
S2 S 0.66002(4) 0.58582(3) 0.64914(6) 0.04651(17) Uani 1 1 d . . . . .
O1 O 0.75372(18) 0.38166(11) 0.0858(2) 0.0777(6) Uani 1 1 d . . . . .
O2 O 0.6047(2) 0.43546(14) -0.0437(2) 0.0893(8) Uani 1 1 d . . . . .
O3 O 0.58894(13) 0.53765(10) 0.67912(19) 0.0602(5) Uani 1 1 d . . . . .
O4 O 0.69886(15) 0.63559(10) 0.74282(19) 0.0663(6) Uani 1 1 d . . . . .
N1 N 0.68957(15) 0.36414(10) 0.3922(2) 0.0488(5) Uani 1 1 d . . . . .
N2 N 0.75818(13) 0.54187(10) 0.61651(19) 0.0426(4) Uani 1 1 d . . . . .
C1 C 0.7556(2) 0.29660(14) 0.5770(3) 0.0614(7) Uani 1 1 d . . . . .
H1 H 0.7416 0.2583 0.5257 0.074 Uiso 1 1 calc R . . . .
C2 C 0.7950(3) 0.29056(15) 0.7055(3) 0.0720(9) Uani 1 1 d . . . . .
H2 H 0.8076 0.2480 0.7419 0.086 Uiso 1 1 calc R . . . .
C3 C 0.8172(2) 0.34785(16) 0.7848(3) 0.0651(8) Uani 1 1 d . . . . .
H3 H 0.8438 0.3428 0.8731 0.078 Uiso 1 1 calc R . . . .
C4 C 0.80032(19) 0.41073(14) 0.7336(3) 0.0513(6) Uani 1 1 d . . . . .
H4 H 0.8157 0.4483 0.7867 0.062 Uiso 1 1 calc R . . . .
C5 C 0.75951(15) 0.41888(12) 0.5999(2) 0.0411(5) Uani 1 1 d . . . . .
C6 C 0.73555(17) 0.36120(12) 0.5201(2) 0.0453(5) Uani 1 1 d . . . . .
C7 C 0.66776(17) 0.42375(12) 0.3416(2) 0.0441(5) Uani 1 1 d . . . . .
C8 C 0.6079(2) 0.42572(14) 0.2059(2) 0.0538(6) Uani 1 1 d . . . . .
H8A H 0.5618 0.4634 0.2016 0.065 Uiso 1 1 calc R . . . .
H8B H 0.5679 0.3851 0.1932 0.065 Uiso 1 1 calc R . . . .
C9 C 0.7386(2) 0.51173(14) 0.0931(3) 0.0546(6) Uani 1 1 d . . . . .
C10 C 0.6845(2) 0.56983(17) 0.0699(3) 0.0730(9) Uani 1 1 d . . . . .
H10 H 0.6154 0.5682 0.0440 0.088 Uiso 1 1 calc R . . . .
C11 C 0.7332(3) 0.63062(18) 0.0855(4) 0.0855(11) Uani 1 1 d . . . . .
H11 H 0.6962 0.6700 0.0695 0.103 Uiso 1 1 calc R . . . .
C12 C 0.8349(3) 0.63485(18) 0.1238(4) 0.0807(10) Uani 1 1 d . . . . .
C13 C 0.8877(3) 0.57603(19) 0.1459(4) 0.0884(12) Uani 1 1 d . . . . .
H13 H 0.9568 0.5777 0.1711 0.106 Uiso 1 1 calc R . . . .
C14 C 0.8403(2) 0.51418(17) 0.1316(4) 0.0759(9) Uani 1 1 d . . . . .
H14 H 0.8771 0.4747 0.1480 0.091 Uiso 1 1 calc R . . . .
C15 C 0.8879(3) 0.7022(2) 0.1417(6) 0.140(2) Uani 1 1 d . . . . .
H15A H 0.8930 0.7211 0.0570 0.210 Uiso 1 1 calc GR . . . .
H15B H 0.9539 0.6960 0.1901 0.210 Uiso 1 1 calc GR . . . .
H15C H 0.8504 0.7320 0.1892 0.210 Uiso 1 1 calc GR . . . .
C16 C 0.9006(2) 0.57830(16) 0.5122(3) 0.0682(8) Uani 1 1 d . . . . .
H16 H 0.8682 0.5623 0.4318 0.082 Uiso 1 1 calc R . . . .
C17 C 0.9947(3) 0.6077(2) 0.5204(5) 0.0954(13) Uani 1 1 d . . . . .
H17 H 1.0258 0.6108 0.4457 0.114 Uiso 1 1 calc R . . . .
C18 C 1.0417(2) 0.63183(19) 0.6378(5) 0.0955(14) Uani 1 1 d . . . . .
H18 H 1.1047 0.6516 0.6429 0.115 Uiso 1 1 calc R . . . .
C19 C 0.9972(2) 0.62716(18) 0.7465(4) 0.0841(11) Uani 1 1 d . . . . .
H19 H 1.0295 0.6445 0.8257 0.101 Uiso 1 1 calc R . . . .
C20 C 0.9042(2) 0.59701(15) 0.7423(3) 0.0646(8) Uani 1 1 d . . . . .
H20 H 0.8749 0.5930 0.8183 0.078 Uiso 1 1 calc R . . . .
C21 C 0.85535(17) 0.57293(12) 0.6232(3) 0.0484(6) Uani 1 1 d . . . . .
C22 C 0.73671(16) 0.48208(11) 0.5386(2) 0.0401(5) Uani 1 1 d . . . . .
C23 C 0.69240(17) 0.48451(12) 0.4104(2) 0.0429(5) Uani 1 1 d . . . . .
H23 H 0.6785 0.5257 0.3686 0.051 Uiso 1 1 calc R . . . .
C24 C 0.60854(17) 0.62728(11) 0.5030(2) 0.0433(5) Uani 1 1 d . . . . .
C25 C 0.6588(2) 0.68124(13) 0.4592(3) 0.0571(7) Uani 1 1 d . . . . .
H25 H 0.7196 0.6956 0.5059 0.069 Uiso 1 1 calc R . . . .
C26 C 0.6177(2) 0.71350(14) 0.3451(3) 0.0651(8) Uani 1 1 d . . . . .
H26 H 0.6510 0.7501 0.3155 0.078 Uiso 1 1 calc R . . . .
C27 C 0.5274(2) 0.69242(14) 0.2735(3) 0.0558(6) Uani 1 1 d . . . . .
C28 C 0.47977(18) 0.63784(14) 0.3197(3) 0.0521(6) Uani 1 1 d . . . . .
H28 H 0.4194 0.6229 0.2728 0.063 Uiso 1 1 calc R . . . .
C29 C 0.51945(18) 0.60517(12) 0.4333(3) 0.0480(6) Uani 1 1 d . . . . .
H29 H 0.4864 0.5684 0.4628 0.058 Uiso 1 1 calc R . . . .
C30 C 0.4818(3) 0.72733(19) 0.1490(4) 0.0844(10) Uani 1 1 d . . . . .
H30A H 0.5330 0.7363 0.0957 0.127 Uiso 1 1 calc GR . . . .
H30B H 0.4520 0.7689 0.1706 0.127 Uiso 1 1 calc GR . . . .
H30C H 0.4313 0.6991 0.1012 0.127 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.435(2) . ?
S1 O2 1.434(2) . ?
S1 C8 1.782(3) . ?
S1 C9 1.765(3) . ?
S2 O3 1.421(2) . ?
S2 O4 1.4245(19) . ?
S2 N2 1.6620(19) . ?
S2 C24 1.761(2) . ?
N1 C6 1.368(3) . ?
N1 C7 1.310(3) . ?
N2 C21 1.441(3) . ?
N2 C22 1.438(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.353(4) . ?
C1 C6 1.421(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.407(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(3) . ?
C5 C6 1.419(3) . ?
C5 C22 1.419(3) . ?
C7 C8 1.504(3) . ?
C7 C23 1.414(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.369(4) . ?
C9 C14 1.370(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(5) . ?
C12 C13 1.370(5) . ?
C12 C15 1.516(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.388(4) . ?
C16 C21 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.348(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C22 C23 1.363(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(4) . ?
C24 C29 1.375(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(4) . ?
C27 C28 1.382(4) . ?
C27 C30 1.503(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C8 108.82(14) . . ?
O1 S1 C9 108.04(14) . . ?
O2 S1 O1 119.65(15) . . ?
O2 S1 C8 105.31(14) . . ?
O2 S1 C9 108.50(15) . . ?
C9 S1 C8 105.69(13) . . ?
O3 S2 O4 120.89(13) . . ?
O3 S2 N2 105.82(11) . . ?
O3 S2 C24 107.94(11) . . ?
O4 S2 N2 106.18(11) . . ?
O4 S2 C24 107.97(12) . . ?
N2 S2 C24 107.34(11) . . ?
C7 N1 C6 117.5(2) . . ?
C21 N2 S2 120.73(16) . . ?
C22 N2 S2 116.57(14) . . ?
C22 N2 C21 119.12(19) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.3(3) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 C22 124.1(2) . . ?
C6 C5 C22 116.4(2) . . ?
N1 C6 C1 117.7(2) . . ?
N1 C6 C5 123.5(2) . . ?
C5 C6 C1 118.7(2) . . ?
N1 C7 C8 116.7(2) . . ?
N1 C7 C23 123.6(2) . . ?
C23 C7 C8 119.6(2) . . ?
S1 C8 H8A 108.2 . . ?
S1 C8 H8B 108.2 . . ?
C7 C8 S1 116.21(18) . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 S1 120.2(2) . . ?
C10 C9 C14 120.3(3) . . ?
C14 C9 S1 119.4(2) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C15 121.5(4) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C15 120.7(3) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 119.2(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16 120.1 . . ?
C21 C16 H16 120.1 . . ?
C21 C16 C17 119.8(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C16 C21 N2 120.4(2) . . ?
C16 C21 C20 119.6(3) . . ?
C20 C21 N2 119.9(3) . . ?
C5 C22 N2 118.2(2) . . ?
C23 C22 N2 122.1(2) . . ?
C23 C22 C5 119.6(2) . . ?
C7 C23 H23 120.4 . . ?
C22 C23 C7 119.2(2) . . ?
C22 C23 H23 120.4 . . ?
C25 C24 S2 119.49(19) . . ?
C29 C24 S2 119.73(18) . . ?
C29 C24 C25 120.8(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C30 121.7(3) . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 C30 120.2(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 H29 120.3 . . ?
C28 C29 C24 119.3(2) . . ?
C28 C29 H29 120.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
S1 C9 C10 C11 -179.5(3) . . . . ?
S1 C9 C14 C13 179.2(3) . . . . ?
S2 N2 C21 C16 -116.7(3) . . . . ?
S2 N2 C21 C20 63.9(3) . . . . ?
S2 N2 C22 C5 -111.7(2) . . . . ?
S2 N2 C22 C23 66.0(3) . . . . ?
S2 C24 C25 C26 -179.7(2) . . . . ?
S2 C24 C29 C28 179.9(2) . . . . ?
O1 S1 C8 C7 52.0(2) . . . . ?
O1 S1 C9 C10 172.3(3) . . . . ?
O1 S1 C9 C14 -7.4(3) . . . . ?
O2 S1 C8 C7 -178.6(2) . . . . ?
O2 S1 C9 C10 41.1(3) . . . . ?
O2 S1 C9 C14 -138.6(3) . . . . ?
O3 S2 N2 C21 -160.03(19) . . . . ?
O3 S2 N2 C22 41.5(2) . . . . ?
O3 S2 C24 C25 173.8(2) . . . . ?
O3 S2 C24 C29 -6.9(2) . . . . ?
O4 S2 N2 C21 -30.4(2) . . . . ?
O4 S2 N2 C22 171.14(18) . . . . ?
O4 S2 C24 C25 41.5(2) . . . . ?
O4 S2 C24 C29 -139.2(2) . . . . ?
N1 C7 C8 S1 -94.7(2) . . . . ?
N1 C7 C23 C22 -3.5(4) . . . . ?
N2 S2 C24 C25 -72.6(2) . . . . ?
N2 S2 C24 C29 106.7(2) . . . . ?
N2 C22 C23 C7 -176.2(2) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C1 C6 N1 -175.7(3) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C5 C22 178.2(2) . . . . ?
C4 C5 C6 N1 175.4(2) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C4 C5 C22 N2 1.2(3) . . . . ?
C4 C5 C22 C23 -176.5(2) . . . . ?
C5 C22 C23 C7 1.5(3) . . . . ?
C6 N1 C7 C8 -173.9(2) . . . . ?
C6 N1 C7 C23 2.4(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C6 C5 C22 N2 178.95(19) . . . . ?
C6 C5 C22 C23 1.2(3) . . . . ?
C7 N1 C6 C1 177.5(2) . . . . ?
C7 N1 C6 C5 0.6(3) . . . . ?
C8 S1 C9 C10 -71.4(3) . . . . ?
C8 S1 C9 C14 108.9(3) . . . . ?
C8 C7 C23 C22 172.7(2) . . . . ?
C9 S1 C8 C7 -63.8(2) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C10 C11 C12 C15 -179.5(5) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C13 C14 C9 0.7(7) . . . . ?
C14 C9 C10 C11 0.2(5) . . . . ?
C15 C12 C13 C14 179.2(5) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C16 C21 N2 -179.3(3) . . . . ?
C17 C16 C21 C20 0.1(5) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C19 C20 C21 N2 -179.5(3) . . . . ?
C19 C20 C21 C16 1.1(4) . . . . ?
C21 N2 C22 C5 89.5(3) . . . . ?
C21 N2 C22 C23 -92.8(3) . . . . ?
C21 C16 C17 C18 -0.8(6) . . . . ?
C22 N2 C21 C16 41.2(3) . . . . ?
C22 N2 C21 C20 -138.2(2) . . . . ?
C22 C5 C6 N1 -2.4(3) . . . . ?
C22 C5 C6 C1 -179.2(2) . . . . ?
C23 C7 C8 S1 88.8(3) . . . . ?
C24 S2 N2 C21 84.9(2) . . . . ?
C24 S2 N2 C22 -73.57(19) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C24 C29 C28 -0.8(4) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C25 C26 C27 C30 179.9(3) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C24 0.2(4) . . . . ?
C29 C24 C25 C26 1.0(4) . . . . ?
C30 C27 C28 C29 -179.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.860
####################################################################### 
# 
# 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_202007103
_database_code_depnum_ccdc_archive 'CCDC 2245440'
loop_
_audit_author_name
_audit_author_address
Wang
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 N3 O6 S3'
_chemical_formula_sum            'C45 H39 N3 O6 S3'
_chemical_formula_weight         813.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O4S1
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                   11.7191(7)
_cell_length_b                   13.8788(10)
_cell_length_c                   14.3563(9)
_cell_angle_alpha                82.141(5)
_cell_angle_beta                 76.913(5)
_cell_angle_gamma                69.117(6)
_cell_volume                     2120.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8440
_cell_measurement_theta_min      4.0990
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.097
_diffrn_reflns_theta_max         67.097
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  -8.00   1.00    3.00    --  -33.50 -77.00-180.00   95
  2  ω    -42.00 -16.00   1.00    3.00    --  -33.50  77.00 -90.00   26
  3  ω    -98.00 -13.00   1.00    3.00    --  -33.50 -37.00-150.00   85
  4  ω     -7.00  36.00   1.00    3.00    --  -33.50  77.00 -90.00   43
  5  ω    -88.00 -33.00   1.00    3.00    --  -33.50 178.00 -30.00   55
  6  ω    -12.00  59.00   1.00    3.00    --   36.47 -37.00 -60.00   71
  7  ω     58.00 108.00   1.00    3.00    --   36.47 178.00  60.00   50
  8  ω     64.00  90.00   1.00    3.00    --   36.47  37.00 -60.00   26
  9  ω      3.00  77.00   1.00    3.00    --   36.47 -99.00-120.00   74
 10  ω     77.00 105.00   1.00    3.00    --   36.47  77.00  30.00   28
 11  ω     63.00 104.00   1.00    3.00    --   36.47  57.00-180.00   41
 12  ω     -3.00  75.00   1.00    3.00    --   36.47 -99.00 120.00   78
 13  ω     34.00  91.00   1.00    3.00    --   36.47  57.00 150.00   57
 14  ω     11.00  60.00   1.00    3.00    --   36.47  77.00  30.00   49
 15  ω    119.00 158.00   1.00    5.50    --  108.00  45.00  90.00   39
 16  ω     40.00 127.00   1.00    5.50    --  108.00 -61.00-120.00   87
 17  ω     83.00 110.00   1.00    5.50    --  108.00-111.00-120.00   27
 18  ω     37.00  78.00   1.00    5.50    --  108.00-111.00-120.00   41
 19  ω     49.00 124.00   1.00    5.50    --  108.00 -61.00 -30.00   75
 20  ω     41.00 115.00   1.00    5.50    --  108.00 -30.00-180.00   74
 21  ω     84.00 144.00   1.00    5.50    --  108.00 178.00 -90.00   60
 22  ω     88.00 175.00   1.00    5.50    --  108.00  45.00 -30.00   87
 23  ω    101.00 152.00   1.00    5.50    --  108.00 111.00 -90.00   51
 24  ω    143.00 178.00   1.00    5.50    --  108.00  45.00   0.00   35
 25  ω     60.00 150.00   1.00    5.50    --  108.00 -15.00 -90.00   90
 26  ω     74.00 110.00   1.00    5.50    --  108.00 -94.00 -30.00   36
 27  ω    132.00 175.00   1.00    5.50    --  108.00 111.00-120.00   43
 28  ω     54.00  80.00   1.00    5.50    --  108.00 -94.00-120.00   26
 29  ω     83.00 109.00   1.00    5.50    --  108.00 -94.00  30.00   26
 30  ω    106.00 132.00   1.00    5.50    --  108.00  45.00   0.00   26
 31  ω     87.00 134.00   1.00    5.50    --  108.00 -30.00 -30.00   47
 32  ω     84.00 110.00   1.00    5.50    --  108.00 -94.00-120.00   26
 33  ω     51.00  80.00   1.00    5.50    --  108.00 -30.00 -30.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0516577000
_diffrn_orient_matrix_UB_12      -0.1131347000
_diffrn_orient_matrix_UB_13      -0.0275800000
_diffrn_orient_matrix_UB_21      0.0429018000
_diffrn_orient_matrix_UB_22      0.0352107000
_diffrn_orient_matrix_UB_23      -0.1044589000
_diffrn_orient_matrix_UB_31      0.1266504000
_diffrn_orient_matrix_UB_32      -0.0111889000
_diffrn_orient_matrix_UB_33      0.0226594000
_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                4868
_reflns_number_total             7565
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.038
_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)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1324
_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 Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C40(H40), C41(H41), C43(H43), C44(H44)
2.b X=CH2 refined with riding coordinates:
 C38(H38A,H38B)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C)
;
_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
S1 S 0.39852(7) 0.66255(8) 0.74572(6) 0.0697(3) Uani 1 1 d . . . . .
S2 S -0.13395(7) 0.83616(7) 0.73233(6) 0.0659(2) Uani 1 1 d . . . . .
S3 S 0.36478(7) 0.72168(7) 1.09298(6) 0.0608(2) Uani 1 1 d . . . . .
O1 O 0.52690(18) 0.6402(2) 0.75163(16) 0.0897(8) Uani 1 1 d . . . . .
O2 O 0.3344(2) 0.7603(2) 0.70113(16) 0.0804(7) Uani 1 1 d . . . . .
O3 O -0.1433(2) 0.89981(18) 0.80539(17) 0.0882(8) Uani 1 1 d . . . . .
O4 O -0.24047(19) 0.8454(2) 0.69487(19) 0.0927(8) Uani 1 1 d . . . . .
O5 O 0.3471(2) 0.75005(19) 1.18854(16) 0.0778(7) Uani 1 1 d . . . . .
O6 O 0.46461(18) 0.63054(17) 1.05955(17) 0.0724(6) Uani 1 1 d . . . . .
N1 N 0.15065(19) 0.63422(18) 0.98144(15) 0.0487(5) Uani 1 1 d . . . . .
N2 N -0.08301(19) 0.71577(18) 0.77734(15) 0.0493(6) Uani 1 1 d . . . . .
N3 N 0.2340(2) 0.70746(19) 1.08116(17) 0.0561(6) Uani 1 1 d . . . . .
C1 C -0.0193(3) 0.6107(2) 1.10541(19) 0.0542(7) Uani 1 1 d . . . . .
H1 H 0.0328 0.5893 1.1499 0.065 Uiso 1 1 calc R . . . .
C2 C -0.1419(3) 0.6167(3) 1.1330(2) 0.0630(8) Uani 1 1 d . . . . .
H2 H -0.1718 0.5990 1.1963 0.076 Uiso 1 1 calc R . . . .
C3 C -0.2216(3) 0.6485(2) 1.0683(2) 0.0603(8) Uani 1 1 d . . . . .
H3 H -0.3045 0.6532 1.0882 0.072 Uiso 1 1 calc R . . . .
C4 C -0.1769(2) 0.6732(2) 0.9746(2) 0.0517(7) Uani 1 1 d . . . . .
H4 H -0.2302 0.6945 0.9310 0.062 Uiso 1 1 calc R . . . .
C5 C -0.0524(2) 0.6668(2) 0.94378(18) 0.0441(6) Uani 1 1 d . . . . .
C6 C 0.0266(2) 0.6366(2) 1.01081(19) 0.0455(6) Uani 1 1 d . . . . .
C7 C 0.2008(2) 0.6558(2) 0.88698(19) 0.0501(7) Uani 1 1 d . . . . .
C8 C 0.3241(3) 0.6430(3) 0.8605(2) 0.0656(9) Uani 1 1 d . . . . .
H8 H 0.3715 0.6222 0.9082 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3936(2) 0.5653(3) 0.6802(2) 0.0635(9) Uani 1 1 d . . . . .
C10 C 0.4391(3) 0.4631(3) 0.7128(2) 0.0829(11) Uani 1 1 d . . . . .
H10 H 0.4720 0.4460 0.7684 0.100 Uiso 1 1 calc R . . . .
C11 C 0.4357(3) 0.3870(3) 0.6630(3) 0.0877(11) Uani 1 1 d . . . . .
H11 H 0.4657 0.3185 0.6859 0.105 Uiso 1 1 calc R . . . .
C12 C 0.3883(3) 0.4099(3) 0.5790(3) 0.0757(10) Uani 1 1 d . . . . .
C13 C 0.3443(3) 0.5116(3) 0.5474(2) 0.0743(10) Uani 1 1 d . . . . .
H13 H 0.3130 0.5285 0.4910 0.089 Uiso 1 1 calc R . . . .
C14 C 0.3452(3) 0.5902(3) 0.5972(2) 0.0663(9) Uani 1 1 d . . . . .
H14 H 0.3137 0.6588 0.5750 0.080 Uiso 1 1 calc R . . . .
C15 C 0.3879(4) 0.3249(3) 0.5243(3) 0.1052(14) Uani 1 1 d . . . . .
H15A H 0.4695 0.2737 0.5139 0.158 Uiso 1 1 calc GR . . . .
H15B H 0.3649 0.3532 0.4637 0.158 Uiso 1 1 calc GR . . . .
H15C H 0.3291 0.2937 0.5605 0.158 Uiso 1 1 calc GR . . . .
C16 C 0.0315(2) 0.5666(2) 0.6797(2) 0.0568(7) Uani 1 1 d . . . . .
H16 H 0.1056 0.5760 0.6817 0.068 Uiso 1 1 calc R . . . .
C17 C 0.0335(3) 0.4867(3) 0.6305(2) 0.0690(9) Uani 1 1 d . . . . .
H17 H 0.1089 0.4425 0.5996 0.083 Uiso 1 1 calc R . . . .
C18 C -0.0755(3) 0.4725(3) 0.6273(2) 0.0731(9) Uani 1 1 d . . . . .
H18 H -0.0740 0.4187 0.5944 0.088 Uiso 1 1 calc R . . . .
C19 C -0.1869(3) 0.5380(3) 0.6728(2) 0.0737(10) Uani 1 1 d . . . . .
H19 H -0.2607 0.5287 0.6699 0.088 Uiso 1 1 calc R . . . .
C20 C -0.1901(3) 0.6173(3) 0.7226(2) 0.0630(8) Uani 1 1 d . . . . .
H20 H -0.2659 0.6608 0.7539 0.076 Uiso 1 1 calc R . . . .
C21 C -0.0805(2) 0.6324(2) 0.72593(18) 0.0490(7) Uani 1 1 d . . . . .
C22 C -0.0019(2) 0.6912(2) 0.84589(18) 0.0453(6) Uani 1 1 d . . . . .
C23 C 0.1165(2) 0.6882(2) 0.82050(19) 0.0499(7) Uani 1 1 d . . . . .
H23 H 0.1455 0.7078 0.7576 0.060 Uiso 1 1 calc R . . . .
C24 C -0.0186(3) 0.8511(2) 0.6350(2) 0.0581(7) Uani 1 1 d . . . . .
C25 C 0.0595(3) 0.9016(3) 0.6442(3) 0.0765(10) Uani 1 1 d . . . . .
H25 H 0.0514 0.9286 0.7022 0.092 Uiso 1 1 calc R . . . .
C26 C 0.1498(3) 0.9120(3) 0.5675(3) 0.0835(11) Uani 1 1 d . . . . .
H26 H 0.2007 0.9480 0.5741 0.100 Uiso 1 1 calc R . . . .
C27 C 0.1669(3) 0.8711(3) 0.4819(3) 0.0750(10) Uani 1 1 d . . . . .
C28 C 0.0896(4) 0.8204(3) 0.4743(3) 0.0888(12) Uani 1 1 d . . . . .
H28 H 0.0998 0.7919 0.4168 0.107 Uiso 1 1 calc R . . . .
C29 C -0.0044(3) 0.8099(3) 0.5496(2) 0.0797(10) Uani 1 1 d . . . . .
H29 H -0.0566 0.7755 0.5423 0.096 Uiso 1 1 calc R . . . .
C30 C 0.2682(4) 0.8820(3) 0.3991(3) 0.1148(16) Uani 1 1 d . . . . .
H30A H 0.2791 0.9471 0.4001 0.172 Uiso 1 1 calc GR . . . .
H30B H 0.2451 0.8788 0.3399 0.172 Uiso 1 1 calc GR . . . .
H30C H 0.3447 0.8269 0.4048 0.172 Uiso 1 1 calc GR . . . .
C31 C 0.0514(3) 0.8550(3) 1.0585(3) 0.0860(11) Uani 1 1 d . . . . .
H31 H 0.0844 0.8579 0.9933 0.103 Uiso 1 1 calc R . . . .
C32 C -0.0653(4) 0.9236(3) 1.0958(5) 0.1172(18) Uani 1 1 d . . . . .
H32 H -0.1110 0.9725 1.0550 0.141 Uiso 1 1 calc R . . . .
C33 C -0.1132(4) 0.9195(4) 1.1920(5) 0.1181(19) Uani 1 1 d . . . . .
H33 H -0.1905 0.9663 1.2164 0.142 Uiso 1 1 calc R . . . .
C34 C -0.0478(4) 0.8471(4) 1.2518(4) 0.1123(16) Uani 1 1 d . . . . .
H34 H -0.0809 0.8441 1.3171 0.135 Uiso 1 1 calc R . . . .
C35 C 0.0683(3) 0.7776(3) 1.2158(3) 0.0839(11) Uani 1 1 d . . . . .
H35 H 0.1130 0.7277 1.2565 0.101 Uiso 1 1 calc R . . . .
C36 C 0.1161(3) 0.7834(2) 1.1197(2) 0.0604(8) Uani 1 1 d . . . . .
C37 C 0.2298(2) 0.6149(2) 1.05117(19) 0.0491(7) Uani 1 1 d . . . . .
C38 C 0.2910(3) 0.5211(2) 1.0800(2) 0.0627(8) Uani 1 1 d . . . . .
H38A H 0.3427 0.5105 1.1237 0.075 Uiso 1 1 calc R . . . .
H38B H 0.2830 0.4649 1.0569 0.075 Uiso 1 1 calc R . . . .
C39 C 0.3796(3) 0.8276(2) 1.0154(2) 0.0597(8) Uani 1 1 d . . . . .
C40 C 0.4538(3) 0.8117(3) 0.9255(3) 0.0748(10) Uani 1 1 d . . . . .
H40 H 0.4924 0.7451 0.9047 0.090 Uiso 1 1 calc R . . . .
C41 C 0.4705(3) 0.8944(3) 0.8668(3) 0.0873(11) Uani 1 1 d . . . . .
H41 H 0.5201 0.8828 0.8062 0.105 Uiso 1 1 calc R . . . .
C42 C 0.4157(3) 0.9942(3) 0.8952(3) 0.0828(11) Uani 1 1 d . . . . .
C43 C 0.3431(3) 1.0083(3) 0.9858(3) 0.0839(11) Uani 1 1 d . . . . .
H43 H 0.3057 1.0749 1.0068 0.101 Uiso 1 1 calc R . . . .
C44 C 0.3241(3) 0.9267(3) 1.0466(3) 0.0711(9) Uani 1 1 d . . . . .
H44 H 0.2748 0.9383 1.1073 0.085 Uiso 1 1 calc R . . . .
C45 C 0.4350(4) 1.0844(3) 0.8295(4) 0.1216(17) Uani 1 1 d . . . . .
H45A H 0.5131 1.0611 0.7857 0.182 Uiso 1 1 calc GR . . . .
H45B H 0.4354 1.1365 0.8669 0.182 Uiso 1 1 calc GR . . . .
H45C H 0.3688 1.1127 0.7941 0.182 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.444(2) . ?
S1 O2 1.438(2) . ?
S1 C8 1.716(3) . ?
S1 C9 1.771(4) . ?
S2 O3 1.423(2) . ?
S2 O4 1.426(2) . ?
S2 N2 1.653(2) . ?
S2 C24 1.758(3) . ?
S3 O5 1.429(2) . ?
S3 O6 1.434(2) . ?
S3 N3 1.661(2) . ?
S3 C39 1.754(3) . ?
N1 C6 1.408(3) . ?
N1 C7 1.388(3) . ?
N1 C37 1.450(3) . ?
N2 C21 1.444(3) . ?
N2 C22 1.446(3) . ?
N3 C36 1.449(4) . ?
N3 C37 1.430(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(4) . ?
C1 C6 1.392(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(3) . ?
C5 C6 1.406(3) . ?
C5 C22 1.441(3) . ?
C7 C8 1.361(3) . ?
C7 C23 1.443(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(5) . ?
C9 C14 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C12 C13 1.371(5) . ?
C12 C15 1.505(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.385(4) . ?
C16 C21 1.383(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C22 C23 1.339(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(4) . ?
C24 C29 1.374(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(5) . ?
C27 C28 1.360(5) . ?
C27 C30 1.511(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(5) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.394(5) . ?
C31 C36 1.364(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.359(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(4) . ?
C37 C38 1.304(4) . ?
C38 H38A 0.9300 . ?
C38 H38B 0.9300 . ?
C39 C40 1.380(4) . ?
C39 C44 1.383(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(5) . ?
C42 C43 1.380(5) . ?
C42 C45 1.514(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(5) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C8 105.59(14) . . ?
O1 S1 C9 107.33(15) . . ?
O2 S1 O1 118.30(15) . . ?
O2 S1 C8 112.41(15) . . ?
O2 S1 C9 106.90(15) . . ?
C8 S1 C9 105.53(15) . . ?
O3 S2 O4 120.86(16) . . ?
O3 S2 N2 105.95(14) . . ?
O3 S2 C24 108.57(16) . . ?
O4 S2 N2 106.20(14) . . ?
O4 S2 C24 107.39(15) . . ?
N2 S2 C24 107.16(13) . . ?
O5 S3 O6 119.80(14) . . ?
O5 S3 N3 107.37(13) . . ?
O5 S3 C39 107.34(15) . . ?
O6 S3 N3 106.82(12) . . ?
O6 S3 C39 108.66(15) . . ?
N3 S3 C39 106.08(13) . . ?
C6 N1 C37 120.5(2) . . ?
C7 N1 C6 122.5(2) . . ?
C7 N1 C37 116.9(2) . . ?
C21 N2 S2 119.67(18) . . ?
C21 N2 C22 117.8(2) . . ?
C22 N2 S2 118.78(19) . . ?
C36 N3 S3 118.79(19) . . ?
C37 N3 S3 123.23(19) . . ?
C37 N3 C36 116.9(2) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 119.9(3) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C22 122.6(2) . . ?
C6 C5 C22 118.4(2) . . ?
C1 C6 N1 121.0(2) . . ?
C1 C6 C5 119.5(2) . . ?
C5 C6 N1 119.5(2) . . ?
N1 C7 C23 116.5(2) . . ?
C8 C7 N1 120.2(2) . . ?
C8 C7 C23 123.3(3) . . ?
S1 C8 H8 117.6 . . ?
C7 C8 S1 124.9(2) . . ?
C7 C8 H8 117.6 . . ?
C10 C9 S1 119.2(3) . . ?
C10 C9 C14 119.7(3) . . ?
C14 C9 S1 121.1(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C15 120.7(4) . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 C15 121.5(4) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 119.3(3) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16 120.0 . . ?
C21 C16 H16 120.0 . . ?
C21 C16 C17 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 N2 120.3(2) . . ?
C16 C21 C20 119.4(3) . . ?
C20 C21 N2 120.3(3) . . ?
C5 C22 N2 117.2(2) . . ?
C23 C22 N2 122.3(2) . . ?
C23 C22 C5 120.5(2) . . ?
C7 C23 H23 118.7 . . ?
C22 C23 C7 122.5(2) . . ?
C22 C23 H23 118.7 . . ?
C25 C24 S2 120.5(3) . . ?
C25 C24 C29 119.7(3) . . ?
C29 C24 S2 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C30 121.1(4) . . ?
C28 C27 C26 117.5(3) . . ?
C28 C27 C30 121.4(4) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.3(4) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 118.8(3) . . ?
C24 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 120.7 . . ?
C36 C31 H31 120.7 . . ?
C36 C31 C32 118.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 N3 119.2(3) . . ?
C31 C36 C35 121.3(3) . . ?
C35 C36 N3 119.4(3) . . ?
N3 C37 N1 113.1(2) . . ?
C38 C37 N1 121.5(3) . . ?
C38 C37 N3 125.4(3) . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
C40 C39 S3 120.0(3) . . ?
C40 C39 C44 119.7(3) . . ?
C44 C39 S3 120.1(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 121.9(4) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 117.3(4) . . ?
C41 C42 C45 121.1(4) . . ?
C43 C42 C45 121.5(4) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(4) . . ?
C44 C43 H43 118.9 . . ?
C39 C44 C43 118.9(4) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
S1 C9 C10 C11 179.9(3) . . . . ?
S1 C9 C14 C13 179.3(2) . . . . ?
S2 N2 C21 C16 107.2(3) . . . . ?
S2 N2 C21 C20 -73.0(3) . . . . ?
S2 N2 C22 C5 109.8(2) . . . . ?
S2 N2 C22 C23 -71.9(3) . . . . ?
S2 C24 C25 C26 179.6(3) . . . . ?
S2 C24 C29 C28 -178.4(3) . . . . ?
S3 N3 C36 C31 104.3(3) . . . . ?
S3 N3 C36 C35 -79.9(4) . . . . ?
S3 N3 C37 N1 -136.4(2) . . . . ?
S3 N3 C37 C38 42.2(4) . . . . ?
S3 C39 C40 C41 -176.6(3) . . . . ?
S3 C39 C44 C43 176.4(2) . . . . ?
O1 S1 C8 C7 180.0(3) . . . . ?
O1 S1 C9 C10 57.8(3) . . . . ?
O1 S1 C9 C14 -122.1(2) . . . . ?
O2 S1 C8 C7 49.6(3) . . . . ?
O2 S1 C9 C10 -174.4(2) . . . . ?
O2 S1 C9 C14 5.8(3) . . . . ?
O3 S2 N2 C21 171.1(2) . . . . ?
O3 S2 N2 C22 -31.2(2) . . . . ?
O3 S2 C24 C25 11.3(3) . . . . ?
O3 S2 C24 C29 -170.3(3) . . . . ?
O4 S2 N2 C21 41.4(2) . . . . ?
O4 S2 N2 C22 -160.8(2) . . . . ?
O4 S2 C24 C25 143.5(3) . . . . ?
O4 S2 C24 C29 -38.0(3) . . . . ?
O5 S3 N3 C36 43.4(3) . . . . ?
O5 S3 N3 C37 -124.5(2) . . . . ?
O5 S3 C39 C40 148.3(2) . . . . ?
O5 S3 C39 C44 -27.2(3) . . . . ?
O6 S3 N3 C36 173.1(2) . . . . ?
O6 S3 N3 C37 5.2(3) . . . . ?
O6 S3 C39 C40 17.3(3) . . . . ?
O6 S3 C39 C44 -158.1(2) . . . . ?
N1 C7 C8 S1 177.6(2) . . . . ?
N1 C7 C23 C22 -4.4(4) . . . . ?
N2 S2 C24 C25 -102.7(3) . . . . ?
N2 S2 C24 C29 75.7(3) . . . . ?
N2 C22 C23 C7 -174.9(3) . . . . ?
N3 S3 C39 C40 -97.2(3) . . . . ?
N3 S3 C39 C44 87.3(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C2 C1 C6 N1 178.0(3) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C22 179.5(3) . . . . ?
C4 C5 C6 N1 -177.3(2) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C4 C5 C22 N2 -4.5(4) . . . . ?
C4 C5 C22 C23 177.2(3) . . . . ?
C5 C22 C23 C7 3.3(4) . . . . ?
C6 N1 C7 C8 -173.8(3) . . . . ?
C6 N1 C7 C23 4.3(4) . . . . ?
C6 N1 C37 N3 -96.3(3) . . . . ?
C6 N1 C37 C38 85.1(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C6 C5 C22 N2 176.2(2) . . . . ?
C6 C5 C22 C23 -2.1(4) . . . . ?
C7 N1 C6 C1 177.5(3) . . . . ?
C7 N1 C6 C5 -3.3(4) . . . . ?
C7 N1 C37 N3 80.2(3) . . . . ?
C7 N1 C37 C38 -98.5(3) . . . . ?
C8 S1 C9 C10 -54.5(3) . . . . ?
C8 S1 C9 C14 125.6(2) . . . . ?
C8 C7 C23 C22 173.7(3) . . . . ?
C9 S1 C8 C7 -66.5(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C15 178.7(3) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C9 1.0(5) . . . . ?
C14 C9 C10 C11 -0.3(5) . . . . ?
C15 C12 C13 C14 -179.6(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C16 C21 N2 180.0(3) . . . . ?
C17 C16 C21 C20 0.1(4) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C19 C20 C21 N2 179.5(3) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C21 N2 C22 C5 -92.0(3) . . . . ?
C21 N2 C22 C23 86.2(3) . . . . ?
C21 C16 C17 C18 0.1(5) . . . . ?
C22 N2 C21 C16 -50.8(3) . . . . ?
C22 N2 C21 C20 129.1(3) . . . . ?
C22 C5 C6 N1 2.0(4) . . . . ?
C22 C5 C6 C1 -178.8(3) . . . . ?
C23 C7 C8 S1 -0.3(5) . . . . ?
C24 S2 N2 C21 -73.1(2) . . . . ?
C24 S2 N2 C22 84.6(2) . . . . ?
C24 C25 C26 C27 -1.7(6) . . . . ?
C25 C24 C29 C28 0.0(5) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C25 C26 C27 C30 -178.9(3) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C27 C28 C29 C24 -0.7(6) . . . . ?
C29 C24 C25 C26 1.2(5) . . . . ?
C30 C27 C28 C29 -179.8(3) . . . . ?
C31 C32 C33 C34 -1.1(8) . . . . ?
C32 C31 C36 N3 176.2(3) . . . . ?
C32 C31 C36 C35 0.5(5) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C34 C35 C36 N3 -176.7(3) . . . . ?
C34 C35 C36 C31 -1.0(6) . . . . ?
C36 N3 C37 N1 55.5(3) . . . . ?
C36 N3 C37 C38 -125.9(3) . . . . ?
C36 C31 C32 C33 0.5(7) . . . . ?
C37 N1 C6 C1 -6.3(4) . . . . ?
C37 N1 C6 C5 172.9(2) . . . . ?
C37 N1 C7 C8 9.8(4) . . . . ?
C37 N1 C7 C23 -172.1(2) . . . . ?
C37 N3 C36 C31 -87.0(4) . . . . ?
C37 N3 C36 C35 88.8(3) . . . . ?
C39 S3 N3 C36 -71.1(3) . . . . ?
C39 S3 N3 C37 121.0(2) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C40 C39 C44 C43 0.9(5) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C40 C41 C42 C45 -179.9(3) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C42 C43 C44 C39 -0.1(5) . . . . ?
C44 C39 C40 C41 -1.1(5) . . . . ?
C45 C42 C43 C44 179.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 190.1 43.4 ?
2 0.275 0.632 0.347 8.2 0.0 ?
3 0.725 0.368 0.653 8.2 0.0 ?

_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 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.797
