# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_exp_3841
_database_code_depnum_ccdc_archive 'CCDC 1977528'
loop_
_audit_author_name
_audit_author_address
'Long-Wu Ye'
;Xiamen University
China
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H31 F N2 O4 S2'
_chemical_formula_sum            'C32 H31 F N2 O4 S2'
_chemical_formula_weight         590.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.55150(10)
_cell_length_b                   15.2491(2)
_cell_length_c                   15.9658(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.5120(10)
_cell_angle_gamma                90
_cell_volume                     2811.40(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9063
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.6790
_cell_measurement_theta_min      3.9950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17034
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.009
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_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   -109.00 -49.00   0.50    0.05    --  -39.57-158.00 -46.00  120
  2  ω    -67.00 -30.00   0.50    0.05    --  -39.57 118.00-166.00   74
  3  ω    -86.00 -28.00   0.50    0.15    --  -94.50 158.00 -12.00  116
  4  ω   -120.00 -78.00   0.50    0.15    --  -94.50-118.00 107.00   84
  5  ω     31.00 113.00   0.50    0.15    --  102.40-118.00 107.00  164
  6  ω     98.00 139.00   0.50    0.15    --  102.40-158.00 -46.00   82
  7  ω     65.00  97.00   0.50    0.15    --  102.40-158.00 -46.00   64
  8  ω   -113.00 -15.00   0.50    0.05    --  -39.57 -57.00 -90.00  196
  9  ω   -112.00 -12.00   0.50    0.05    --  -39.57 -57.00   0.00  200
 10  ω     37.00  62.00   0.50    0.05    --   39.57-118.00 107.00   50
 11  ω     91.00 116.00   0.50    0.05    --   39.57 178.00-150.00   50
 12  ω   -173.00 -85.00   0.50    0.15    --  -94.50 -94.00-150.00  176
 13  ω   -155.00 -80.00   0.50    0.15    --  -94.50 -94.00 150.00  150
 14  ω    -91.00 -26.00   0.50    0.15    --  -94.50 125.00 120.00  130
 15  ω     92.00 178.00   0.50    0.15    --  102.40 125.00 150.00  172
 16  ω    146.00 177.00   0.50    0.15    --  102.40 125.00 120.00   62
 17  ω     23.00  66.00   0.50    0.15    --  102.40 -45.00  60.00   86
 18  ω    103.00 143.00   0.50    0.15    --  102.40 125.00 120.00   80
 19  ω     32.00 113.00   0.50    0.15    --  102.40-125.00 -60.00  162
 20  ω     98.00 129.00   0.50    0.15    --  102.40 -45.00  60.00   62
;
_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      0.0662015000
_diffrn_orient_matrix_UB_12      -0.0872682000
_diffrn_orient_matrix_UB_13      0.0099100000
_diffrn_orient_matrix_UB_21      0.1034150000
_diffrn_orient_matrix_UB_22      0.0491188000
_diffrn_orient_matrix_UB_23      0.0409108000
_diffrn_orient_matrix_UB_31      -0.0523913000
_diffrn_orient_matrix_UB_32      -0.0131464000
_diffrn_orient_matrix_UB_33      0.0868182000
_diffrn_oxdiff_ac3_digest_frames 
;
015f2c2cba9087f531fd0df6fb1a043b3b001205dc8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                4629
_reflns_number_total             4988
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (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         0.729
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.051
_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     374
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0345
_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)+(0.0477P)²+1.6475P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Ternary CH refined with riding coordinates:
 C5(H5)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C18(H18), C19(H19),
 C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.83031(3) 0.62483(3) 0.27152(2) 0.01900(11) Uani 1 1 d . . . . .
S2 S 0.40014(3) 0.47409(3) 0.19427(2) 0.02177(12) Uani 1 1 d . . . . .
F1 F 0.96002(8) 0.26123(7) 0.48863(6) 0.0300(2) Uani 1 1 d . . . . .
O1 O 0.81476(10) 0.69383(8) 0.33126(8) 0.0284(3) Uani 1 1 d . . . . .
O2 O 0.84389(10) 0.64572(8) 0.18472(7) 0.0269(3) Uani 1 1 d . . . . .
O3 O 0.37822(11) 0.38397(8) 0.21110(7) 0.0295(3) Uani 1 1 d . . . . .
O4 O 0.31039(10) 0.52905(9) 0.16056(7) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.72048(11) 0.55638(9) 0.27462(8) 0.0181(3) Uani 1 1 d . . . . .
H1 H 0.7453 0.5036 0.2692 0.022 Uiso 1 1 d R . . . .
N2 N 0.44091(11) 0.52117(9) 0.28566(8) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.97216(15) 0.48536(12) 0.24741(11) 0.0258(4) Uani 1 1 d . . . . .
H1A H 0.9035 0.4477 0.2492 0.039 Uiso 1 1 calc GR . . . .
H1B H 1.0407 0.4518 0.2656 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.9821 0.5063 0.1900 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.94251(15) 0.53571(12) 0.39659(10) 0.0260(4) Uani 1 1 d . . . . .
H2A H 0.9356 0.5880 0.4318 0.039 Uiso 1 1 calc GR . . . .
H2B H 1.0102 0.5015 0.4154 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.8725 0.4998 0.4010 0.039 Uiso 1 1 calc GR . . . .
C3 C 1.05892(15) 0.62684(13) 0.29891(12) 0.0286(4) Uani 1 1 d . . . . .
H3A H 1.0676 0.6441 0.2403 0.043 Uiso 1 1 calc GR . . . .
H3B H 1.1300 0.5980 0.3194 0.043 Uiso 1 1 calc GR . . . .
H3C H 1.0446 0.6791 0.3328 0.043 Uiso 1 1 calc GR . . . .
C4 C 0.95684(14) 0.56345(11) 0.30552(10) 0.0212(3) Uani 1 1 d . . . . .
C5 C 0.63171(13) 0.55902(10) 0.34034(9) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.6697 0.5567 0.3973 0.022 Uiso 1 1 calc R . . . .
C6 C 0.55222(13) 0.63849(11) 0.33320(10) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.56818(15) 0.72346(11) 0.36185(10) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.6370 0.7394 0.3920 0.027 Uiso 1 1 calc R . . . .
C8 C 0.48161(16) 0.78504(11) 0.34568(11) 0.0264(4) Uani 1 1 d . . . . .
H8 H 0.4908 0.8433 0.3659 0.032 Uiso 1 1 calc R . . . .
C9 C 0.38162(15) 0.76222(12) 0.30023(11) 0.0272(4) Uani 1 1 d . . . . .
H9 H 0.3255 0.8059 0.2869 0.033 Uiso 1 1 calc R . . . .
C10 C 0.36273(14) 0.67643(12) 0.27404(10) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.2938 0.6604 0.2441 0.028 Uiso 1 1 calc R . . . .
C11 C 0.44780(14) 0.61497(11) 0.29312(10) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.54208(13) 0.48600(11) 0.33071(9) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.54107(13) 0.40943(11) 0.37270(9) 0.0182(3) Uani 1 1 d . . . . .
C14 C 0.65324(14) 0.37221(10) 0.40462(10) 0.0183(3) Uani 1 1 d . . . . .
C15 C 0.66983(14) 0.35013(12) 0.48880(10) 0.0231(4) Uani 1 1 d . . . . .
H15 H 0.6098 0.3607 0.5271 0.028 Uiso 1 1 calc R . . . .
C16 C 0.77322(15) 0.31286(12) 0.51733(11) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.7851 0.2984 0.5748 0.031 Uiso 1 1 calc R . . . .
C17 C 0.85807(14) 0.29737(11) 0.46015(11) 0.0230(3) Uani 1 1 d . . . . .
C18 C 0.84421(15) 0.31452(11) 0.37636(11) 0.0238(4) Uani 1 1 d . . . . .
H18 H 0.9034 0.3009 0.3383 0.029 Uiso 1 1 calc R . . . .
C19 C 0.74042(14) 0.35266(11) 0.34873(10) 0.0216(3) Uani 1 1 d . . . . .
H19 H 0.7288 0.3656 0.2909 0.026 Uiso 1 1 calc R . . . .
C20 C 0.84707(15) 0.51285(13) 0.01089(11) 0.0301(4) Uani 1 1 d . . . . .
H20A H 0.8962 0.4614 0.0215 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.8846 0.5650 0.0350 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.8356 0.5209 -0.0497 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.70331(15) 0.42062(12) 0.08904(10) 0.0248(4) Uani 1 1 d . . . . .
H21 H 0.7562 0.3730 0.0876 0.030 Uiso 1 1 calc R . . . .
C22 C 0.59905(15) 0.41039(11) 0.12975(10) 0.0229(3) Uani 1 1 d . . . . .
H22 H 0.5804 0.3563 0.1557 0.027 Uiso 1 1 calc R . . . .
C23 C 0.52278(14) 0.48082(11) 0.13171(9) 0.0196(3) Uani 1 1 d . . . . .
C24 C 0.54683(14) 0.55927(11) 0.09106(10) 0.0216(3) Uani 1 1 d . . . . .
H24 H 0.4929 0.6063 0.0912 0.026 Uiso 1 1 calc R . . . .
C25 C 0.65092(15) 0.56749(11) 0.05041(10) 0.0230(3) Uani 1 1 d . . . . .
H25 H 0.6676 0.6205 0.0220 0.028 Uiso 1 1 calc R . . . .
C26 C 0.73155(14) 0.49933(12) 0.05048(10) 0.0229(4) Uani 1 1 d . . . . .
C27 C 0.43509(13) 0.35820(11) 0.39097(9) 0.0180(3) Uani 1 1 d . . . . .
C28 C 0.43874(14) 0.26679(11) 0.39215(10) 0.0206(3) Uani 1 1 d . . . . .
H28 H 0.5087 0.2372 0.3799 0.025 Uiso 1 1 calc R . . . .
C29 C 0.34050(15) 0.21859(11) 0.41110(10) 0.0236(4) Uani 1 1 d . . . . .
H29 H 0.3435 0.1563 0.4107 0.028 Uiso 1 1 calc R . . . .
C30 C 0.23870(15) 0.26058(12) 0.43045(10) 0.0259(4) Uani 1 1 d . . . . .
H30 H 0.1717 0.2274 0.4430 0.031 Uiso 1 1 calc R . . . .
C31 C 0.23492(15) 0.35155(12) 0.43137(11) 0.0262(4) Uani 1 1 d . . . . .
H31 H 0.1654 0.3807 0.4454 0.031 Uiso 1 1 calc R . . . .
C32 C 0.33194(14) 0.40010(11) 0.41199(10) 0.0232(4) Uani 1 1 d . . . . .
H32 H 0.3285 0.4623 0.4130 0.028 Uiso 1 1 calc R . . . .


_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 1.4346(12) . ?
S1 O2 1.4346(12) . ?
S1 N1 1.6447(13) . ?
S1 C4 1.8071(17) . ?
S2 O3 1.4242(13) . ?
S2 O4 1.4275(13) . ?
S2 N2 1.6822(13) . ?
S2 C23 1.7578(16) . ?
F1 C17 1.3672(19) . ?
N1 C5 1.4869(19) . ?
N2 C11 1.437(2) . ?
N2 C12 1.458(2) . ?
C1 C4 1.523(2) . ?
C2 C4 1.527(2) . ?
C3 C4 1.530(2) . ?
C5 C6 1.523(2) . ?
C5 C12 1.525(2) . ?
C6 C7 1.385(2) . ?
C6 C11 1.397(2) . ?
C7 C8 1.391(2) . ?
C8 C9 1.392(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.386(2) . ?
C12 C13 1.347(2) . ?
C13 C14 1.492(2) . ?
C13 C27 1.488(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.395(2) . ?
C15 C16 1.389(2) . ?
C16 C17 1.377(3) . ?
C17 C18 1.368(2) . ?
C18 C19 1.394(2) . ?
C20 C26 1.506(2) . ?
C21 C22 1.392(2) . ?
C21 C26 1.392(3) . ?
C22 C23 1.390(2) . ?
C23 C24 1.392(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.396(2) . ?
C27 C28 1.395(2) . ?
C27 C32 1.401(2) . ?
C28 C29 1.392(2) . ?
C29 C30 1.381(3) . ?
C30 C31 1.388(3) . ?
C31 C32 1.385(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
O1 S1 N1 109.59(7) . . ?
O1 S1 C4 107.13(8) . . ?
O2 S1 O1 119.88(8) . . ?
O2 S1 N1 105.91(7) . . ?
O2 S1 C4 107.28(7) . . ?
N1 S1 C4 106.30(7) . . ?
O3 S2 O4 120.44(8) . . ?
O3 S2 N2 107.18(7) . . ?
O3 S2 C23 108.27(8) . . ?
O4 S2 N2 105.09(7) . . ?
O4 S2 C23 109.85(8) . . ?
N2 S2 C23 104.87(7) . . ?
C5 N1 S1 123.43(10) . . ?
C11 N2 S2 120.69(11) . . ?
C11 N2 C12 106.45(12) . . ?
C12 N2 S2 118.24(10) . . ?
C1 C4 S1 109.15(11) . . ?
C1 C4 C2 112.37(14) . . ?
C1 C4 C3 110.47(14) . . ?
C2 C4 S1 108.80(11) . . ?
C2 C4 C3 110.10(14) . . ?
C3 C4 S1 105.70(12) . . ?
N1 C5 C6 113.23(12) . . ?
N1 C5 C12 112.83(12) . . ?
C6 C5 C12 99.62(12) . . ?
C7 C6 C5 130.18(15) . . ?
C7 C6 C11 119.82(15) . . ?
C11 C6 C5 109.97(14) . . ?
C6 C7 C8 118.79(16) . . ?
C7 C8 C9 120.70(16) . . ?
C10 C9 C8 120.93(16) . . ?
C11 C10 C9 117.77(16) . . ?
C6 C11 N2 109.80(14) . . ?
C10 C11 N2 128.12(15) . . ?
C10 C11 C6 121.71(15) . . ?
N2 C12 C5 108.31(13) . . ?
C13 C12 N2 123.17(14) . . ?
C13 C12 C5 126.70(14) . . ?
C12 C13 C14 118.76(14) . . ?
C12 C13 C27 124.82(14) . . ?
C27 C13 C14 116.42(14) . . ?
C15 C14 C13 121.15(14) . . ?
C15 C14 C19 118.81(15) . . ?
C19 C14 C13 119.86(14) . . ?
C16 C15 C14 120.69(15) . . ?
C17 C16 C15 118.27(16) . . ?
F1 C17 C16 118.07(15) . . ?
F1 C17 C18 118.67(15) . . ?
C18 C17 C16 123.25(16) . . ?
C17 C18 C19 117.82(15) . . ?
C18 C19 C14 121.07(15) . . ?
C26 C21 C22 121.26(16) . . ?
C23 C22 C21 118.71(16) . . ?
C22 C23 S2 119.24(13) . . ?
C22 C23 C24 121.27(15) . . ?
C24 C23 S2 119.25(13) . . ?
C25 C24 C23 118.80(16) . . ?
C24 C25 C26 121.27(16) . . ?
C21 C26 C20 121.64(16) . . ?
C21 C26 C25 118.58(15) . . ?
C25 C26 C20 119.77(16) . . ?
C28 C27 C13 120.19(14) . . ?
C28 C27 C32 118.58(15) . . ?
C32 C27 C13 121.14(15) . . ?
C29 C28 C27 120.40(15) . . ?
C30 C29 C28 120.51(16) . . ?
C29 C30 C31 119.54(15) . . ?
C32 C31 C30 120.40(16) . . ?
C31 C32 C27 120.54(16) . . ?

_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.834
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and ethyl acetate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_7258
_database_code_depnum_ccdc_archive 'CCDC 1977529'
loop_
_audit_author_name
_audit_author_address
'Long-Wu Ye'
;Xiamen University
China
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H23 N O3 S'
_chemical_formula_sum            'C28 H23 N O3 S'
_chemical_formula_weight         453.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.77990(10)
_cell_length_b                   10.15360(10)
_cell_length_c                   18.2019(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.9340(10)
_cell_angle_gamma                90
_cell_volume                     2234.12(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      73.3160
_cell_measurement_theta_min      3.7220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76446
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15426
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.454
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00   7.00   0.50    0.05    --  -47.72  15.00  27.00  102
  2  ω    -59.00  15.00   0.50    0.05    --  -47.72  37.00  60.00  148
  3  ω     54.00  79.00   0.50    0.05    --   47.72  15.00  27.00   50
  4  ω    125.00 160.00   0.50    0.05    --   99.94  15.00  27.00   70
  5  ω     86.00 120.00   0.50    0.05    --   99.94  15.00  27.00   68
  6  ω     65.00  91.00   0.50    0.05    --   99.94 -99.00  60.00   52
  7  ω     28.00  61.00   0.50    0.05    --   99.94 -99.00  60.00   66
  8  ω     27.00 111.00   0.50    0.05    --   99.94 -37.00  60.00  168
  9  ω     43.00  96.00   0.50    0.05    --   99.94 -99.00-120.00  106
 10  ω     25.00  97.00   0.50    0.05    --   99.94 -15.00-143.00  144
 11  ω     -7.00  18.00   0.50    0.05    --   47.72 -15.00-143.00   50
 12  ω   -110.00 -34.00   0.50    0.05    --  -47.72 -15.00-143.00  152
 13  ω   -124.00 -75.00   0.50    0.05    --  -86.25 -15.00-143.00   98
 14  ω   -155.00 -89.00   0.50    0.05    --  -86.25 -99.00 -90.00  132
 15  ω    -80.00 -55.00   0.50    0.05    --  -86.25  15.00  27.00   50
 16  ω    -87.00 -18.00   0.50    0.05    --  -86.25  37.00 150.00  138
 17  ω    -91.00 -14.00   0.50    0.05    --  -86.25 125.00 120.00  154
 18  ω     32.00  98.00   0.50    0.05    --   99.94 -99.00 150.00  132
;
_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      -0.1116931000
_diffrn_orient_matrix_UB_12      0.0153753000
_diffrn_orient_matrix_UB_13      0.0144243000
_diffrn_orient_matrix_UB_21      -0.0613755000
_diffrn_orient_matrix_UB_22      -0.0249726000
_diffrn_orient_matrix_UB_23      -0.0868449000
_diffrn_orient_matrix_UB_31      -0.0012963000
_diffrn_orient_matrix_UB_32      -0.1488343000
_diffrn_orient_matrix_UB_33      0.0160305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                3907
_reflns_number_total             4263
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.104
_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)+(0.0530P)²+1.4270P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1112
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.10851(3) 0.71258(4) 0.25925(2) 0.01700(13) Uani 1 1 d . . . . .
O1 O 0.30746(10) 0.95347(12) 0.32993(7) 0.0211(3) Uani 1 1 d . . . . .
H1 H 0.2423 0.9578 0.3028 0.032 Uiso 1 1 calc GR . . . .
O2 O 0.04168(10) 0.61806(12) 0.20637(7) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.11707(10) 0.84398(12) 0.23280(7) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.23611(11) 0.65015(13) 0.29017(8) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.28644(14) 0.9262(2) 0.05072(10) 0.0269(4) Uani 1 1 d . . . . .
H1A H 0.2695 0.9420 -0.0022 0.032 Uiso 1 1 calc R . . . .
C2 C 0.30090(14) 1.03045(19) 0.10217(11) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.2950 1.1166 0.0839 0.031 Uiso 1 1 calc R . . . .
C3 C 0.29746(15) 0.79850(19) 0.07869(10) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.2889 0.7283 0.0444 0.031 Uiso 1 1 calc R . . . .
C4 C 0.32131(14) 0.77421(18) 0.15769(10) 0.0221(4) Uani 1 1 d . . . . .
H4 H 0.3293 0.6880 0.1759 0.027 Uiso 1 1 calc R . . . .
C5 C 0.32419(14) 1.00672(17) 0.18113(10) 0.0219(4) Uani 1 1 d . . . . .
H5 H 0.3338 1.0772 0.2153 0.026 Uiso 1 1 calc R . . . .
C6 C 0.33325(13) 0.87816(17) 0.20942(10) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.36356(14) 0.85793(16) 0.29757(9) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.71369(15) 0.92516(19) 0.41056(11) 0.0273(4) Uani 1 1 d . . . . .
H8 H 0.7889 0.9394 0.4351 0.033 Uiso 1 1 calc R . . . .
C9 C 0.63847(16) 0.9548(2) 0.44831(11) 0.0295(4) Uani 1 1 d . . . . .
H9 H 0.6633 0.9881 0.4986 0.035 Uiso 1 1 calc R . . . .
C10 C 0.67622(15) 0.87408(19) 0.33591(11) 0.0261(4) Uani 1 1 d . . . . .
H10 H 0.7265 0.8530 0.3105 0.031 Uiso 1 1 calc R . . . .
C11 C 0.52601(15) 0.93486(19) 0.41144(11) 0.0267(4) Uani 1 1 d . . . . .
H11 H 0.4760 0.9553 0.4372 0.032 Uiso 1 1 calc R . . . .
C12 C 0.56390(15) 0.85438(17) 0.29897(10) 0.0223(4) Uani 1 1 d . . . . .
H12 H 0.5394 0.8206 0.2488 0.027 Uiso 1 1 calc R . . . .
C13 C 0.48768(14) 0.88462(16) 0.33629(10) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.34021(13) 0.71878(16) 0.31963(9) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.41563(14) 0.63272(17) 0.36357(10) 0.0196(3) Uani 1 1 d . . . . .
H15 H 0.4898 0.6518 0.3890 0.024 Uiso 1 1 calc R . . . .
C16 C 0.36414(14) 0.50771(17) 0.36513(10) 0.0195(3) Uani 1 1 d . . . . .
C17 C 0.40547(15) 0.38647(18) 0.39878(11) 0.0272(4) Uani 1 1 d . . . . .
H17 H 0.4792 0.3777 0.4292 0.033 Uiso 1 1 calc R . . . .
C18 C 0.33447(17) 0.28025(19) 0.38587(12) 0.0306(4) Uani 1 1 d . . . . .
H18 H 0.3609 0.1990 0.4077 0.037 Uiso 1 1 calc R . . . .
C19 C 0.22354(16) 0.29299(17) 0.34047(12) 0.0263(4) Uani 1 1 d . . . . .
H19 H 0.1773 0.2199 0.3328 0.032 Uiso 1 1 calc R . . . .
C20 C 0.18054(14) 0.41247(17) 0.30645(10) 0.0218(4) Uani 1 1 d . . . . .
H20 H 0.1066 0.4208 0.2763 0.026 Uiso 1 1 calc R . . . .
C21 C 0.25279(14) 0.51901(16) 0.31937(10) 0.0181(3) Uani 1 1 d . . . . .
C22 C 0.06356(13) 0.72088(16) 0.34058(10) 0.0183(3) Uani 1 1 d . . . . .
C23 C 0.00221(14) 0.61692(17) 0.35512(10) 0.0225(4) Uani 1 1 d . . . . .
H23 H -0.0145 0.5442 0.3223 0.027 Uiso 1 1 calc R . . . .
C24 C 0.08727(14) 0.83107(18) 0.38858(11) 0.0241(4) Uani 1 1 d . . . . .
H24 H 0.1278 0.9007 0.3784 0.029 Uiso 1 1 calc R . . . .
C25 C 0.04949(15) 0.83541(19) 0.45165(11) 0.0269(4) Uani 1 1 d . . . . .
H25 H 0.0646 0.9092 0.4837 0.032 Uiso 1 1 calc R . . . .
C26 C -0.03371(14) 0.62302(17) 0.41900(10) 0.0227(4) Uani 1 1 d . . . . .
H26 H -0.0740 0.5532 0.4293 0.027 Uiso 1 1 calc R . . . .
C27 C -0.01058(14) 0.73194(19) 0.46827(10) 0.0236(4) Uani 1 1 d . . . . .
C28 C -0.04823(18) 0.7350(2) 0.53828(11) 0.0334(5) Uani 1 1 d . . . . .
H28A H -0.1214 0.6986 0.5250 0.050 Uiso 1 1 calc GR . . . .
H28B H -0.0490 0.8243 0.5553 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.0016 0.6839 0.5792 0.050 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 O2 1.4295(12) . ?
S1 O3 1.4346(12) . ?
S1 N1 1.6680(14) . ?
S1 C22 1.7551(17) . ?
O1 H1 0.8200 . ?
O1 C7 1.4408(19) . ?
N1 C14 1.442(2) . ?
N1 C21 1.424(2) . ?
C1 H1A 0.9300 . ?
C1 C2 1.385(3) . ?
C1 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C2 C5 1.391(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C6 1.389(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(2) . ?
C6 C7 1.537(2) . ?
C7 C13 1.537(2) . ?
C7 C14 1.525(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C8 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C9 C11 1.390(3) . ?
C10 H10 0.9300 . ?
C10 C12 1.388(3) . ?
C11 H11 0.9300 . ?
C11 C13 1.392(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(2) . ?
C14 C15 1.353(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.434(2) . ?
C16 C17 1.400(2) . ?
C16 C21 1.401(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(2) . ?
C22 C23 1.391(2) . ?
C22 C24 1.391(2) . ?
C23 H23 0.9300 . ?
C23 C26 1.383(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9300 . ?
C25 C27 1.391(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(3) . ?
C27 C28 1.501(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
O2 S1 O3 119.50(7) . . ?
O2 S1 N1 106.09(7) . . ?
O2 S1 C22 108.21(8) . . ?
O3 S1 N1 107.10(7) . . ?
O3 S1 C22 108.65(8) . . ?
N1 S1 C22 106.59(7) . . ?
C7 O1 H1 109.5 . . ?
C14 N1 S1 128.66(11) . . ?
C21 N1 S1 119.53(11) . . ?
C21 N1 C14 107.74(13) . . ?
C2 C1 H1A 120.3 . . ?
C3 C1 H1A 120.3 . . ?
C3 C1 C2 119.46(16) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C5 120.21(17) . . ?
C5 C2 H2 119.9 . . ?
C1 C3 H3 119.7 . . ?
C1 C3 C4 120.55(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C6 C4 C3 120.30(17) . . ?
C6 C4 H4 119.8 . . ?
C2 C5 H5 119.7 . . ?
C2 C5 C6 120.54(17) . . ?
C6 C5 H5 119.7 . . ?
C4 C6 C5 118.90(16) . . ?
C4 C6 C7 122.74(15) . . ?
C5 C6 C7 118.24(15) . . ?
O1 C7 C6 110.27(13) . . ?
O1 C7 C13 105.68(13) . . ?
O1 C7 C14 110.51(13) . . ?
C13 C7 C6 109.16(13) . . ?
C14 C7 C6 113.21(13) . . ?
C14 C7 C13 107.68(13) . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C10 119.55(17) . . ?
C10 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C11 120.32(17) . . ?
C11 C9 H9 119.8 . . ?
C8 C10 H10 119.9 . . ?
C8 C10 C12 120.18(17) . . ?
C12 C10 H10 119.9 . . ?
C9 C11 H11 119.8 . . ?
C9 C11 C13 120.47(17) . . ?
C13 C11 H11 119.8 . . ?
C10 C12 H12 119.7 . . ?
C10 C12 C13 120.66(17) . . ?
C13 C12 H12 119.7 . . ?
C11 C13 C7 119.82(15) . . ?
C12 C13 C7 121.30(15) . . ?
C12 C13 C11 118.82(16) . . ?
N1 C14 C7 125.84(14) . . ?
C15 C14 N1 107.57(14) . . ?
C15 C14 C7 126.25(15) . . ?
C14 C15 H15 125.1 . . ?
C14 C15 C16 109.86(15) . . ?
C16 C15 H15 125.1 . . ?
C17 C16 C15 132.57(16) . . ?
C17 C16 C21 119.89(16) . . ?
C21 C16 C15 107.45(14) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.62(17) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.92(17) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.52(17) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 121.4 . . ?
C19 C20 C21 117.25(16) . . ?
C21 C20 H20 121.4 . . ?
C16 C21 N1 107.37(14) . . ?
C20 C21 N1 130.77(15) . . ?
C20 C21 C16 121.80(15) . . ?
C23 C22 S1 118.90(13) . . ?
C23 C22 C24 120.82(16) . . ?
C24 C22 S1 120.27(13) . . ?
C22 C23 H23 120.4 . . ?
C26 C23 C22 119.18(16) . . ?
C26 C23 H23 120.4 . . ?
C22 C24 H24 120.5 . . ?
C25 C24 C22 118.91(17) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C27 121.49(17) . . ?
C27 C25 H25 119.3 . . ?
C23 C26 H26 119.4 . . ?
C23 C26 C27 121.16(16) . . ?
C27 C26 H26 119.4 . . ?
C25 C27 C26 118.43(16) . . ?
C25 C27 C28 121.37(17) . . ?
C26 C27 C28 120.19(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 1.226
_oxdiff_exptl_absorpt_empirical_full_min 0.758
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and ethyl acetate'
