# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_9
_database_code_depnum_ccdc_archive 'CCDC 2050823'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H27 N O3 S'
_chemical_formula_sum            'C32 H27 N O3 S'
_chemical_formula_weight         505.60
_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/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                   13.2549(3)
_cell_length_b                   11.5853(4)
_cell_length_c                   17.1735(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.293(2)
_cell_angle_gamma                90
_cell_volume                     2615.86(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5266
_cell_measurement_temperature    294.93(10)
_cell_measurement_theta_max      71.5660
_cell_measurement_theta_min      3.8090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14291
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.821
_diffrn_reflns_theta_min         3.978
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.93(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    1.00    --  -36.04  57.00 -90.00   84
  2  ω   -103.00 -19.00   1.00    1.00    --  -36.04 -57.00 150.00   84
  3  ω    -35.00  65.00   1.00    1.00    --   36.04 -19.00 -30.00  100
  4  ω      1.00  75.00   1.00    1.00    --   36.04 -99.00 -30.00   74
  5  ω     23.00  89.00   1.00    1.00    --   36.04-125.00 120.00   66
  6  ω     36.00 128.00   1.00    2.71    --  106.21 -30.00-180.00   92
  7  ω    100.00 176.00   1.00    2.71    --  106.21 111.00 -90.00   76
  8  ω     89.00 175.00   1.00    2.71    --  106.21  45.00   0.00   86
  9  ω     36.00 113.00   1.00    2.71    --  106.21-111.00 120.00   77
 10  ω     88.00 173.00   1.00    2.71    --  106.21  61.00 120.00   85
 11  ω     36.00 113.00   1.00    2.71    --  106.21-111.00  30.00   77
 12  ω     37.00 109.00   1.00    2.71    --  106.21 -94.00 -90.00   72
 13  ω     39.00 124.00   1.00    2.71    --  106.21 -61.00   0.00   85
 14  ω   -104.00  -9.00   1.00    1.00    --  -36.04 -77.00  60.00   95
 15  ω     19.00 103.00   1.00    1.00    --   36.04  57.00 -30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1040244000
_diffrn_orient_matrix_UB_12      -0.0609804000
_diffrn_orient_matrix_UB_13      -0.0064437000
_diffrn_orient_matrix_UB_21      0.0539454000
_diffrn_orient_matrix_UB_22      -0.1170062000
_diffrn_orient_matrix_UB_23      0.0157864000
_diffrn_orient_matrix_UB_31      -0.0020668000
_diffrn_orient_matrix_UB_32      0.0162096000
_diffrn_orient_matrix_UB_33      0.0888163000
_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                4197
_reflns_number_total             5019
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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         0.257
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.033
_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)+(0.1151P)²+0.3217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1763
_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 Ternary CH refined with riding coordinates:
 C00B(H00B), C00E(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00C), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010)
2.d Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C)
;
_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
S01 S 0.23526(3) 0.57913(5) 0.68519(3) 0.04828(19) Uani 1 1 d . . . . .
O002 O 0.55670(11) 0.56808(13) 0.58618(8) 0.0511(4) Uani 1 1 d . . . . .
O003 O 0.23447(12) 0.70165(14) 0.68097(9) 0.0603(4) Uani 1 1 d . . . . .
O004 O 0.17924(12) 0.52206(17) 0.73952(9) 0.0639(4) Uani 1 1 d . . . . .
N005 N 0.35587(12) 0.54125(15) 0.70816(9) 0.0464(4) Uani 1 1 d . . . . .
C006 C 0.46013(15) 0.69886(18) 0.64384(11) 0.0462(4) Uani 1 1 d . . . . .
C007 C 0.45950(15) 0.42037(18) 0.80436(12) 0.0475(4) Uani 1 1 d . . . . .
H007 H 0.4864 0.3488 0.8203 0.057 Uiso 1 1 calc R . . . .
C008 C 0.42866(14) 0.58224(17) 0.66015(11) 0.0425(4) Uani 1 1 d . . . . .
C009 C 0.48802(14) 0.50883(18) 0.62541(10) 0.0445(4) Uani 1 1 d . . . . .
C00A C 0.59189(14) 0.32917(18) 0.65814(11) 0.0448(4) Uani 1 1 d . . . . .
C00B C 0.48936(15) 0.38159(17) 0.62578(11) 0.0459(4) Uani 1 1 d . . . . .
H00B H 0.4746 0.3565 0.5710 0.055 Uiso 1 1 calc R . . . .
C00C C 0.49776(16) 0.51106(19) 0.84437(11) 0.0503(5) Uani 1 1 d . . . . .
H00C H 0.4737 0.5830 0.8265 0.060 Uiso 1 1 calc R . . . .
C00D C 0.19426(14) 0.52678(19) 0.58994(11) 0.0481(5) Uani 1 1 d . . . . .
C00E C 0.37721(15) 0.42077(17) 0.73590(12) 0.0470(4) Uani 1 1 d . . . . .
H00E H 0.3153 0.3918 0.7549 0.056 Uiso 1 1 calc R . . . .
C00F C 0.53805(15) 0.68313(19) 0.59716(11) 0.0496(5) Uani 1 1 d . . . . .
C00G C 0.57412(16) 0.5101(2) 0.91393(12) 0.0524(5) Uani 1 1 d . . . . .
C00H C 0.39961(15) 0.34106(19) 0.66839(13) 0.0512(5) Uani 1 1 d . . . . .
H00A H 0.3390 0.3359 0.6304 0.061 Uiso 1 1 calc R . . . .
H00D H 0.4144 0.2643 0.6893 0.061 Uiso 1 1 calc R . . . .
C00I C 0.66007(16) 0.3828(2) 0.71443(11) 0.0544(5) Uani 1 1 d . . . . .
H00I H 0.6447 0.4550 0.7334 0.065 Uiso 1 1 calc R . . . .
C00J C 0.43441(18) 0.8114(2) 0.66260(15) 0.0596(5) Uani 1 1 d . . . . .
H00J H 0.3841 0.8253 0.6946 0.072 Uiso 1 1 calc R . . . .
C00K C 0.22796(17) 0.5811(2) 0.52610(13) 0.0573(5) Uani 1 1 d . . . . .
H00K H 0.2726 0.6432 0.5336 0.069 Uiso 1 1 calc R . . . .
C00L C 0.19460(19) 0.5421(2) 0.45131(13) 0.0637(6) Uani 1 1 d . . . . .
H00L H 0.2171 0.5786 0.4085 0.076 Uiso 1 1 calc R . . . .
C00M C 0.61779(18) 0.2218(2) 0.63064(15) 0.0617(6) Uani 1 1 d . . . . .
H00M H 0.5730 0.1844 0.5927 0.074 Uiso 1 1 calc R . . . .
C00N C 0.75090(17) 0.3297(3) 0.74263(13) 0.0651(6) Uani 1 1 d . . . . .
H00N H 0.7957 0.3661 0.7810 0.078 Uiso 1 1 calc R . . . .
C00O C 0.12984(18) 0.4334(2) 0.57926(15) 0.0602(6) Uani 1 1 d . . . . .
H00O H 0.1087 0.3957 0.6221 0.072 Uiso 1 1 calc R . . . .
C00P C 0.58937(19) 0.7720(2) 0.56689(13) 0.0616(6) Uani 1 1 d . . . . .
H00P H 0.6408 0.7584 0.5359 0.074 Uiso 1 1 calc R . . . .
C00Q C 0.12810(19) 0.4494(2) 0.43873(14) 0.0623(6) Uani 1 1 d . . . . .
C00R C 0.5610(2) 0.8828(2) 0.58453(15) 0.0699(7) Uani 1 1 d . . . . .
H00R H 0.5927 0.9456 0.5642 0.084 Uiso 1 1 calc R . . . .
C00S C 0.77555(18) 0.2240(3) 0.71457(16) 0.0715(7) Uani 1 1 d . . . . .
H00S H 0.8371 0.1893 0.7333 0.086 Uiso 1 1 calc R . . . .
C00T C 0.4854(2) 0.9015(2) 0.63250(17) 0.0698(7) Uani 1 1 d . . . . .
H00T H 0.4688 0.9769 0.6446 0.084 Uiso 1 1 calc R . . . .
C00U C 0.0969(2) 0.3966(2) 0.50320(16) 0.0693(6) Uani 1 1 d . . . . .
H00U H 0.0524 0.3344 0.4958 0.083 Uiso 1 1 calc R . . . .
C00V C 0.62635(19) 0.4120(3) 0.94144(14) 0.0678(7) Uani 1 1 d . . . . .
H00V H 0.6164 0.3435 0.9133 0.081 Uiso 1 1 calc R . . . .
C00W C 0.7088(2) 0.1697(2) 0.65862(18) 0.0740(7) Uani 1 1 d . . . . .
H00W H 0.7249 0.0978 0.6396 0.089 Uiso 1 1 calc R . . . .
C00X C 0.5936(3) 0.6107(3) 0.95667(15) 0.0771(8) Uani 1 1 d . . . . .
H00X H 0.5608 0.6786 0.9392 0.092 Uiso 1 1 calc R . . . .
C00Y C 0.7107(2) 0.5127(4) 1.05203(17) 0.0949(12) Uani 1 1 d . . . . .
H00Y H 0.7555 0.5134 1.0983 0.114 Uiso 1 1 calc R . . . .
C00Z C 0.6932(2) 0.4143(3) 1.01018(16) 0.0849(9) Uani 1 1 d . . . . .
H00Z H 0.7267 0.3469 1.0279 0.102 Uiso 1 1 calc R . . . .
C010 C 0.6610(3) 0.6119(4) 1.02483(19) 0.1013(13) Uani 1 1 d . . . . .
H010 H 0.6729 0.6804 1.0527 0.122 Uiso 1 1 calc R . . . .
C011 C 0.0905(3) 0.4106(3) 0.35600(18) 0.0883(9) Uani 1 1 d . . . . .
H01A H 0.0815 0.4766 0.3221 0.132 Uiso 1 1 calc GR . . . .
H01B H 0.0267 0.3711 0.3556 0.132 Uiso 1 1 calc GR . . . .
H01C H 0.1393 0.3593 0.3378 0.132 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
S01 O003 1.4212(17) . ?
S01 O004 1.4266(16) . ?
S01 N005 1.6564(16) . ?
S01 C00D 1.764(2) . ?
O002 C009 1.382(2) . ?
O002 C00F 1.373(3) . ?
N005 C008 1.428(2) . ?
N005 C00E 1.490(2) . ?
C006 C008 1.452(3) . ?
C006 C00F 1.397(3) . ?
C006 C00J 1.396(3) . ?
C007 H007 0.9300 . ?
C007 C00C 1.321(3) . ?
C007 C00E 1.499(3) . ?
C008 C009 1.348(3) . ?
C009 C00B 1.474(3) . ?
C00A C00B 1.527(3) . ?
C00A C00I 1.384(3) . ?
C00A C00M 1.389(3) . ?
C00B H00B 0.9800 . ?
C00B C00H 1.547(3) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.464(3) . ?
C00D C00K 1.386(3) . ?
C00D C00O 1.375(3) . ?
C00E H00E 0.9800 . ?
C00E C00H 1.540(3) . ?
C00F C00P 1.373(3) . ?
C00G C00V 1.382(4) . ?
C00G C00X 1.384(3) . ?
C00H H00A 0.9700 . ?
C00H H00D 0.9700 . ?
C00I H00I 0.9300 . ?
C00I C00N 1.384(3) . ?
C00J H00J 0.9300 . ?
C00J C00T 1.379(4) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.380(3) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.388(4) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.379(3) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.370(4) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.391(4) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.382(4) . ?
C00Q C00U 1.374(4) . ?
C00Q C011 1.513(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.393(4) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.374(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.384(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C010 1.379(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.352(5) . ?
C00Y C010 1.376(6) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 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
O003 S01 O004 119.68(10) . . ?
O003 S01 N005 106.10(9) . . ?
O003 S01 C00D 107.26(10) . . ?
O004 S01 N005 106.75(9) . . ?
O004 S01 C00D 108.81(10) . . ?
N005 S01 C00D 107.71(9) . . ?
C00F O002 C009 105.90(15) . . ?
C008 N005 S01 118.48(13) . . ?
C008 N005 C00E 112.42(15) . . ?
C00E N005 S01 117.55(13) . . ?
C00F C006 C008 103.93(18) . . ?
C00J C006 C008 137.8(2) . . ?
C00J C006 C00F 118.3(2) . . ?
C00C C007 H007 116.6 . . ?
C00C C007 C00E 126.77(19) . . ?
C00E C007 H007 116.6 . . ?
N005 C008 C006 130.75(18) . . ?
C009 C008 N005 121.40(18) . . ?
C009 C008 C006 107.68(17) . . ?
O002 C009 C00B 119.37(17) . . ?
C008 C009 O002 111.10(18) . . ?
C008 C009 C00B 129.52(18) . . ?
C00I C00A C00B 123.20(18) . . ?
C00I C00A C00M 118.16(19) . . ?
C00M C00A C00B 118.64(18) . . ?
C009 C00B C00A 114.13(16) . . ?
C009 C00B H00B 107.0 . . ?
C009 C00B C00H 107.22(16) . . ?
C00A C00B H00B 107.0 . . ?
C00A C00B C00H 114.17(16) . . ?
C00H C00B H00B 107.0 . . ?
C007 C00C H00C 116.6 . . ?
C007 C00C C00G 126.7(2) . . ?
C00G C00C H00C 116.6 . . ?
C00K C00D S01 118.99(17) . . ?
C00O C00D S01 120.45(16) . . ?
C00O C00D C00K 120.6(2) . . ?
N005 C00E C007 110.08(16) . . ?
N005 C00E H00E 107.1 . . ?
N005 C00E C00H 111.58(16) . . ?
C007 C00E H00E 107.1 . . ?
C007 C00E C00H 113.45(17) . . ?
C00H C00E H00E 107.1 . . ?
O002 C00F C006 111.38(18) . . ?
C00P C00F O002 124.7(2) . . ?
C00P C00F C006 123.9(2) . . ?
C00V C00G C00C 123.3(2) . . ?
C00V C00G C00X 117.3(2) . . ?
C00X C00G C00C 119.3(2) . . ?
C00B C00H H00A 108.7 . . ?
C00B C00H H00D 108.7 . . ?
C00E C00H C00B 114.04(17) . . ?
C00E C00H H00A 108.7 . . ?
C00E C00H H00D 108.7 . . ?
H00A C00H H00D 107.6 . . ?
C00A C00I H00I 119.8 . . ?
C00N C00I C00A 120.5(2) . . ?
C00N C00I H00I 119.8 . . ?
C006 C00J H00J 120.8 . . ?
C00T C00J C006 118.4(2) . . ?
C00T C00J H00J 120.8 . . ?
C00D C00K H00K 120.3 . . ?
C00L C00K C00D 119.3(2) . . ?
C00L C00K H00K 120.3 . . ?
C00K C00L H00L 119.3 . . ?
C00K C00L C00Q 121.4(2) . . ?
C00Q C00L H00L 119.3 . . ?
C00A C00M H00M 119.5 . . ?
C00W C00M C00A 121.1(2) . . ?
C00W C00M H00M 119.5 . . ?
C00I C00N H00N 119.7 . . ?
C00S C00N C00I 120.6(2) . . ?
C00S C00N H00N 119.7 . . ?
C00D C00O H00O 120.6 . . ?
C00D C00O C00U 118.8(2) . . ?
C00U C00O H00O 120.6 . . ?
C00F C00P H00P 121.6 . . ?
C00F C00P C00R 116.9(2) . . ?
C00R C00P H00P 121.6 . . ?
C00L C00Q C011 120.2(3) . . ?
C00U C00Q C00L 118.0(2) . . ?
C00U C00Q C011 121.8(3) . . ?
C00P C00R H00R 119.7 . . ?
C00P C00R C00T 120.7(2) . . ?
C00T C00R H00R 119.7 . . ?
C00N C00S H00S 120.2 . . ?
C00N C00S C00W 119.6(2) . . ?
C00W C00S H00S 120.2 . . ?
C00J C00T C00R 121.9(3) . . ?
C00J C00T H00T 119.1 . . ?
C00R C00T H00T 119.1 . . ?
C00O C00U H00U 119.0 . . ?
C00Q C00U C00O 122.0(2) . . ?
C00Q C00U H00U 119.0 . . ?
C00G C00V H00V 119.5 . . ?
C00G C00V C00Z 121.0(3) . . ?
C00Z C00V H00V 119.5 . . ?
C00M C00W H00W 120.0 . . ?
C00S C00W C00M 120.0(3) . . ?
C00S C00W H00W 120.0 . . ?
C00G C00X H00X 119.5 . . ?
C010 C00X C00G 121.0(3) . . ?
C010 C00X H00X 119.5 . . ?
C00Z C00Y H00Y 120.6 . . ?
C00Z C00Y C010 118.8(3) . . ?
C010 C00Y H00Y 120.6 . . ?
C00V C00Z H00Z 119.4 . . ?
C00Y C00Z C00V 121.1(3) . . ?
C00Y C00Z H00Z 119.4 . . ?
C00X C010 H010 119.6 . . ?
C00Y C010 C00X 120.7(3) . . ?
C00Y C010 H010 119.6 . . ?
C00Q C011 H01A 109.5 . . ?
C00Q C011 H01B 109.5 . . ?
C00Q C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-11-04
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.721
####################################################################### 
# 
# 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_5e
_database_code_depnum_ccdc_archive 'CCDC 2219802'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H27 N O3 S'
_chemical_formula_sum            'C32 H27 N O3 S'
_chemical_formula_weight         505.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.7448(3)
_cell_length_b                   12.1996(5)
_cell_length_c                   23.9382(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2553.80(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7490
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      24.759
_cell_measurement_theta_min      2.384
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.9289.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38309
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4082
_reflns_number_total             5866
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1365 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.008
_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)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0915
_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 Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C32(H32), C3(H3), C5(H5), C11(H11), C12(H12), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38177(8) 0.77983(6) 0.35430(3) 0.0491(2) Uani 1 1 d . . . . .
O1 O 0.4967(3) 0.86200(15) 0.35824(10) 0.0687(6) Uani 1 1 d . . . . .
O2 O 0.2287(2) 0.81021(17) 0.34032(9) 0.0643(6) Uani 1 1 d . . . . .
O3 O 0.2320(2) 0.44986(15) 0.26178(7) 0.0471(5) Uani 1 1 d . . . . .
N1 N 0.4352(2) 0.69163(17) 0.30536(9) 0.0412(5) Uani 1 1 d . . . . .
C2 C 0.1836(3) 0.6333(2) 0.25437(10) 0.0419(6) Uani 1 1 d . . . . .
C1 C 0.2326(5) 0.0828(3) 0.48852(15) 0.0822(12) Uani 1 1 d . . . . .
H1 H 0.2113 0.0230 0.5113 0.099 Uiso 1 1 calc R U . . .
C32 C 0.1536(5) 0.1789(4) 0.49593(17) 0.0947(14) Uani 1 1 d . . . . .
H32 H 0.0804 0.1836 0.5240 0.114 Uiso 1 1 calc R U . . .
C3 C 0.1811(4) 0.2677(3) 0.46272(15) 0.0794(11) Uani 1 1 d . . . . .
H3 H 0.1246 0.3316 0.4676 0.095 Uiso 1 1 calc R U . . .
C4 C 0.2953(3) 0.2627(2) 0.42092(11) 0.0485(7) Uani 1 1 d . . . . .
C5 C 0.3302(3) 0.3537(2) 0.38636(11) 0.0452(6) Uani 1 1 d . . . . .
H5 H 0.2766 0.4188 0.3912 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4411(3) 0.3479(2) 0.34599(10) 0.0383(6) Uani 1 1 d . . . . .
C7 C 0.4807(3) 0.4452(2) 0.30954(10) 0.0395(6) Uani 1 1 d . . . . .
H7 H 0.5346 0.4170 0.2767 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5881(3) 0.5289(2) 0.33830(11) 0.0399(6) Uani 1 1 d . . . . .
H8 H 0.5493 0.5434 0.3760 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5898(3) 0.6371(2) 0.30565(11) 0.0423(6) Uani 1 1 d . . . . .
H9 H 0.6099 0.6168 0.2667 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3734(3) 0.7096(2) 0.41840(11) 0.0440(6) Uani 1 1 d . . . . .
C11 C 0.4937(3) 0.7142(3) 0.45563(12) 0.0578(8) Uani 1 1 d . . . . .
H11 H 0.5803 0.7555 0.4477 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4823(4) 0.6558(3) 0.50485(14) 0.0697(10) Uani 1 1 d . . . . .
H12 H 0.5622 0.6598 0.5304 0.084 Uiso 1 1 calc R U . . .
C13 C 0.3580(4) 0.5923(3) 0.51748(13) 0.0644(9) Uani 1 1 d . . . . .
C14 C 0.3514(6) 0.5271(4) 0.57115(15) 0.1071(16) Uani 1 1 d . . . . .
H14A H 0.2864 0.5639 0.5974 0.161 Uiso 1 1 calc R U . . .
H14B H 0.4525 0.5206 0.5865 0.161 Uiso 1 1 calc R U . . .
H14C H 0.3112 0.4554 0.5636 0.161 Uiso 1 1 calc R U . . .
C15 C 0.7185(3) 0.7104(3) 0.32226(12) 0.0534(7) Uani 1 1 d . . . . .
H15 H 0.7148 0.7836 0.3114 0.064 Uiso 1 1 calc R U . . .
C16 C 0.8373(3) 0.6767(3) 0.35154(14) 0.0610(8) Uani 1 1 d . . . . .
H16 H 0.9137 0.7274 0.3595 0.073 Uiso 1 1 calc R U . . .
C17 C 0.8568(4) 0.5637(3) 0.37240(15) 0.0688(9) Uani 1 1 d . . . . .
H17A H 0.8366 0.5620 0.4122 0.083 Uiso 1 1 calc R U . . .
H17B H 0.9617 0.5406 0.3665 0.083 Uiso 1 1 calc R U . . .
C18 C 0.7501(3) 0.4846(2) 0.34302(13) 0.0563(8) Uani 1 1 d . . . . .
H18A H 0.7481 0.4159 0.3634 0.068 Uiso 1 1 calc R U . . .
H18B H 0.7893 0.4697 0.3059 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3454(3) 0.5065(2) 0.28917(10) 0.0394(6) Uani 1 1 d . . . . .
C20 C 0.3221(3) 0.6155(2) 0.28643(10) 0.0373(6) Uani 1 1 d . . . . .
C21 C 0.1332(3) 0.5283(2) 0.24096(11) 0.0442(6) Uani 1 1 d . . . . .
C22 C 0.0058(3) 0.5059(3) 0.20942(11) 0.0550(8) Uani 1 1 d . . . . .
H22 H -0.0249 0.4345 0.2017 0.066 Uiso 1 1 calc R U . . .
C23 C -0.0738(4) 0.5954(3) 0.18987(13) 0.0676(10) Uani 1 1 d . . . . .
H23 H -0.1606 0.5845 0.1681 0.081 Uiso 1 1 calc R U . . .
C24 C -0.0271(3) 0.7016(3) 0.20192(13) 0.0620(9) Uani 1 1 d . . . . .
H24 H -0.0836 0.7603 0.1882 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1007(3) 0.7220(3) 0.23362(11) 0.0523(7) Uani 1 1 d . . . . .
H25 H 0.1312 0.7936 0.2411 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3415(4) 0.0739(3) 0.44836(13) 0.0634(9) Uani 1 1 d . . . . .
H26 H 0.3930 0.0078 0.4436 0.076 Uiso 1 1 calc R U . . .
C27 C 0.3771(3) 0.1640(2) 0.41368(11) 0.0452(6) Uani 1 1 d . . . . .
C28 C 0.4882(3) 0.1593(2) 0.37154(12) 0.0528(7) Uani 1 1 d . . . . .
H28 H 0.5415 0.0944 0.3656 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5193(3) 0.2481(2) 0.33921(11) 0.0478(7) Uani 1 1 d . . . . .
H29 H 0.5943 0.2427 0.3118 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2458(3) 0.6472(3) 0.43035(12) 0.0531(7) Uani 1 1 d . . . . .
H30 H 0.1646 0.6442 0.4053 0.064 Uiso 1 1 calc R U . . .
C31 C 0.2402(4) 0.5895(3) 0.47966(14) 0.0635(9) Uani 1 1 d . . . . .
H31 H 0.1542 0.5475 0.4876 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.423(2) . ?
S1 O2 1.429(2) . ?
S1 N1 1.658(2) . ?
S1 C10 1.759(3) . ?
O3 C19 1.375(3) . ?
O3 C21 1.382(3) . ?
N1 C9 1.506(3) . ?
N1 C20 1.431(3) . ?
C2 C20 1.450(4) . ?
C2 C21 1.391(4) . ?
C2 C25 1.395(4) . ?
C1 H1 0.9300 . ?
C1 C32 1.372(5) . ?
C1 C26 1.357(5) . ?
C32 H32 0.9300 . ?
C32 C3 1.365(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(4) . ?
C4 C5 1.417(4) . ?
C4 C27 1.411(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(3) . ?
C6 C7 1.514(3) . ?
C6 C29 1.406(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.549(4) . ?
C7 C19 1.482(4) . ?
C8 H8 0.9800 . ?
C8 C9 1.534(3) . ?
C8 C18 1.521(4) . ?
C9 H9 0.9800 . ?
C9 C15 1.492(4) . ?
C10 C11 1.380(4) . ?
C10 C30 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(5) . ?
C13 C14 1.512(5) . ?
C13 C31 1.372(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.319(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.476(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.515(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.346(3) . ?
C21 C22 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.413(4) . ?
C27 C28 1.402(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.359(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.375(4) . ?
C31 H31 0.9300 . ?

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 119.64(13) . . ?
O1 S1 N1 107.75(12) . . ?
O1 S1 C10 108.35(13) . . ?
O2 S1 N1 105.49(12) . . ?
O2 S1 C10 106.95(13) . . ?
N1 S1 C10 108.20(12) . . ?
C19 O3 C21 105.92(19) . . ?
C9 N1 S1 122.44(17) . . ?
C20 N1 S1 116.77(17) . . ?
C20 N1 C9 109.55(19) . . ?
C21 C2 C20 104.4(2) . . ?
C21 C2 C25 117.9(2) . . ?
C25 C2 C20 137.7(3) . . ?
C32 C1 H1 119.6 . . ?
C26 C1 H1 119.6 . . ?
C26 C1 C32 120.9(3) . . ?
C1 C32 H32 119.5 . . ?
C3 C32 C1 120.9(4) . . ?
C3 C32 H32 119.5 . . ?
C32 C3 H3 119.9 . . ?
C32 C3 C4 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 122.1(3) . . ?
C27 C4 C3 118.8(3) . . ?
C27 C4 C5 119.2(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 C29 118.0(2) . . ?
C29 C6 C7 120.1(2) . . ?
C6 C7 H7 107.3 . . ?
C6 C7 C8 113.6(2) . . ?
C8 C7 H7 107.3 . . ?
C19 C7 C6 113.8(2) . . ?
C19 C7 H7 107.3 . . ?
C19 C7 C8 107.3(2) . . ?
C7 C8 H8 108.5 . . ?
C9 C8 C7 110.3(2) . . ?
C9 C8 H8 108.5 . . ?
C18 C8 C7 111.3(2) . . ?
C18 C8 H8 108.5 . . ?
C18 C8 C9 109.6(2) . . ?
N1 C9 C8 111.9(2) . . ?
N1 C9 H9 105.6 . . ?
C8 C9 H9 105.6 . . ?
C15 C9 N1 114.4(2) . . ?
C15 C9 C8 112.8(2) . . ?
C15 C9 H9 105.6 . . ?
C11 C10 S1 120.8(2) . . ?
C11 C10 C30 120.3(3) . . ?
C30 C10 S1 118.9(2) . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.5(3) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 C31 117.7(3) . . ?
C31 C13 C14 121.3(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15 118.3 . . ?
C16 C15 C9 123.3(3) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 H16 117.9 . . ?
C15 C16 C17 124.2(3) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.5(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C8 C18 H18A 109.1 . . ?
C8 C18 H18B 109.1 . . ?
C17 C18 C8 112.5(2) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
O3 C19 C7 118.6(2) . . ?
C20 C19 O3 111.3(2) . . ?
C20 C19 C7 129.4(2) . . ?
N1 C20 C2 130.4(2) . . ?
C19 C20 N1 121.4(2) . . ?
C19 C20 C2 107.5(2) . . ?
O3 C21 C2 110.9(2) . . ?
C22 C21 O3 124.5(3) . . ?
C22 C21 C2 124.6(3) . . ?
C21 C22 H22 122.0 . . ?
C21 C22 C23 116.0(3) . . ?
C23 C22 H22 122.0 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C2 C25 H25 120.7 . . ?
C24 C25 C2 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C1 C26 H26 119.7 . . ?
C1 C26 C27 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C4 C27 C26 118.7(3) . . ?
C28 C27 C4 118.4(2) . . ?
C28 C27 C26 122.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C6 C29 H29 119.1 . . ?
C28 C29 C6 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C10 C30 H30 120.4 . . ?
C31 C30 C10 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
C13 C31 C30 121.8(3) . . ?
C13 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?

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 C9 C8 89.6(2) . . . . ?
S1 N1 C9 C15 -40.3(3) . . . . ?
S1 N1 C20 C2 68.4(3) . . . . ?
S1 N1 C20 C19 -122.9(2) . . . . ?
S1 C10 C11 C12 -178.8(2) . . . . ?
S1 C10 C30 C31 178.1(2) . . . . ?
O1 S1 N1 C9 52.8(2) . . . . ?
O1 S1 N1 C20 -167.35(18) . . . . ?
O1 S1 C10 C11 -19.0(3) . . . . ?
O1 S1 C10 C30 162.8(2) . . . . ?
O2 S1 N1 C9 -178.37(19) . . . . ?
O2 S1 N1 C20 -38.5(2) . . . . ?
O2 S1 C10 C11 -149.2(2) . . . . ?
O2 S1 C10 C30 32.5(3) . . . . ?
O3 C19 C20 N1 -171.6(2) . . . . ?
O3 C19 C20 C2 -0.6(3) . . . . ?
O3 C21 C22 C23 -176.5(3) . . . . ?
N1 S1 C10 C11 97.6(2) . . . . ?
N1 S1 C10 C30 -80.7(2) . . . . ?
N1 C9 C15 C16 144.5(3) . . . . ?
C2 C21 C22 C23 0.8(4) . . . . ?
C1 C32 C3 C4 -1.8(7) . . . . ?
C1 C26 C27 C4 -1.2(4) . . . . ?
C1 C26 C27 C28 -179.9(3) . . . . ?
C32 C1 C26 C27 0.8(6) . . . . ?
C32 C3 C4 C5 -178.5(4) . . . . ?
C32 C3 C4 C27 1.3(5) . . . . ?
C3 C4 C5 C6 180.0(3) . . . . ?
C3 C4 C27 C26 0.2(4) . . . . ?
C3 C4 C27 C28 178.9(3) . . . . ?
C4 C5 C6 C7 -179.0(2) . . . . ?
C4 C5 C6 C29 0.7(4) . . . . ?
C4 C27 C28 C29 1.5(4) . . . . ?
C5 C4 C27 C26 180.0(3) . . . . ?
C5 C4 C27 C28 -1.3(4) . . . . ?
C5 C6 C7 C8 80.5(3) . . . . ?
C5 C6 C7 C19 -42.7(3) . . . . ?
C5 C6 C29 C28 -0.5(4) . . . . ?
C6 C7 C8 C9 -165.5(2) . . . . ?
C6 C7 C8 C18 72.7(3) . . . . ?
C6 C7 C19 O3 -53.5(3) . . . . ?
C6 C7 C19 C20 136.4(3) . . . . ?
C7 C6 C29 C28 179.2(3) . . . . ?
C7 C8 C9 N1 63.8(3) . . . . ?
C7 C8 C9 C15 -165.5(2) . . . . ?
C7 C8 C18 C17 -178.5(2) . . . . ?
C7 C19 C20 N1 -0.9(4) . . . . ?
C7 C19 C20 C2 170.1(2) . . . . ?
C8 C7 C19 O3 180.0(2) . . . . ?
C8 C7 C19 C20 9.9(4) . . . . ?
C8 C9 C15 C16 15.0(4) . . . . ?
C9 N1 C20 C2 -146.8(3) . . . . ?
C9 N1 C20 C19 21.8(3) . . . . ?
C9 C8 C18 C17 59.3(3) . . . . ?
C9 C15 C16 C17 -1.2(5) . . . . ?
C10 S1 N1 C9 -64.2(2) . . . . ?
C10 S1 N1 C20 75.7(2) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C10 C30 C31 C13 0.0(5) . . . . ?
C11 C10 C30 C31 -0.1(4) . . . . ?
C11 C12 C13 C14 178.3(3) . . . . ?
C11 C12 C13 C31 -1.3(5) . . . . ?
C12 C13 C31 C30 0.7(5) . . . . ?
C14 C13 C31 C30 -179.0(3) . . . . ?
C15 C16 C17 C18 16.2(5) . . . . ?
C16 C17 C18 C8 -45.3(4) . . . . ?
C18 C8 C9 N1 -173.3(2) . . . . ?
C18 C8 C9 C15 -42.6(3) . . . . ?
C19 O3 C21 C2 0.6(3) . . . . ?
C19 O3 C21 C22 178.2(2) . . . . ?
C19 C7 C8 C9 -38.8(3) . . . . ?
C19 C7 C8 C18 -160.7(2) . . . . ?
C20 N1 C9 C8 -52.7(3) . . . . ?
C20 N1 C9 C15 177.3(2) . . . . ?
C20 C2 C21 O3 -0.9(3) . . . . ?
C20 C2 C21 C22 -178.5(2) . . . . ?
C20 C2 C25 C24 177.2(3) . . . . ?
C21 O3 C19 C7 -171.7(2) . . . . ?
C21 O3 C19 C20 0.0(3) . . . . ?
C21 C2 C20 N1 170.8(3) . . . . ?
C21 C2 C20 C19 0.9(3) . . . . ?
C21 C2 C25 C24 0.9(4) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C2 -0.6(4) . . . . ?
C25 C2 C20 N1 -5.8(5) . . . . ?
C25 C2 C20 C19 -175.7(3) . . . . ?
C25 C2 C21 O3 176.5(2) . . . . ?
C25 C2 C21 C22 -1.1(4) . . . . ?
C26 C1 C32 C3 0.8(7) . . . . ?
C26 C27 C28 C29 -179.8(3) . . . . ?
C27 C4 C5 C6 0.2(4) . . . . ?
C27 C28 C29 C6 -0.6(4) . . . . ?
C29 C6 C7 C8 -99.2(3) . . . . ?
C29 C6 C7 C19 137.6(2) . . . . ?
C30 C10 C11 C12 -0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 2219804'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H27 N O3 S'
_chemical_formula_sum            'C32 H27 N O3 S'
_chemical_formula_weight         505.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.9263(6)
_cell_length_b                   10.6732(11)
_cell_length_c                   31.221(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2641.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.716
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0937 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            23184
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3637
_reflns_number_total             6027
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.023
_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)+(0.0412P)²+0.2636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1168
_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 Ternary CH refined with riding coordinates:
 C7(H7), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53357(11) 0.27541(10) 0.44143(3) 0.0525(3) Uani 1 1 d . . . . .
O1 O 0.6946(3) 0.3212(3) 0.42852(10) 0.0687(9) Uani 1 1 d . . . . .
O2 O 0.3184(3) 0.3811(3) 0.30369(8) 0.0598(8) Uani 1 1 d . . . . .
O3 O 0.4871(4) 0.2734(3) 0.48579(8) 0.0708(8) Uani 1 1 d . . . . .
N1 N 0.3938(4) 0.3660(3) 0.41699(9) 0.0430(7) Uani 1 1 d . . . . .
C1 C -0.0437(6) 0.9462(5) 0.46235(18) 0.0769(14) Uani 1 1 d . . . . .
H1 H -0.0721 1.0307 0.4629 0.092 Uiso 1 1 calc R U . . .
C2 C 0.0307(6) 0.8910(5) 0.49725(17) 0.0779(13) Uani 1 1 d . . . . .
H2 H 0.0510 0.9382 0.5218 0.093 Uiso 1 1 calc R U . . .
C3 C 0.0752(5) 0.7672(5) 0.49632(15) 0.0675(12) Uani 1 1 d . . . . .
H3 H 0.1255 0.7315 0.5203 0.081 Uiso 1 1 calc R U . . .
C4 C 0.0472(5) 0.6943(4) 0.46072(14) 0.0557(11) Uani 1 1 d . . . . .
C5 C 0.1065(5) 0.5637(4) 0.46080(14) 0.0606(11) Uani 1 1 d . . . . .
H5 H 0.1161 0.5267 0.4876 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1465(5) 0.4946(4) 0.42923(14) 0.0581(11) Uani 1 1 d . . . . .
H6 H 0.1332 0.5289 0.4021 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2127(4) 0.3636(4) 0.43137(12) 0.0476(9) Uani 1 1 d . . . . .
H7 H 0.2095 0.3360 0.4613 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5089(5) 0.1247(4) 0.42036(12) 0.0492(9) Uani 1 1 d . . . . .
C9 C 0.4081(5) 0.0388(4) 0.44091(14) 0.0585(11) Uani 1 1 d . . . . .
H9 H 0.3574 0.0590 0.4669 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3824(6) -0.0780(4) 0.42276(17) 0.0691(13) Uani 1 1 d . . . . .
H10 H 0.3151 -0.1361 0.4369 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4542(6) -0.1094(4) 0.38440(18) 0.0732(13) Uani 1 1 d . . . . .
C12 C 0.4195(7) -0.2372(5) 0.3649(2) 0.124(2) Uani 1 1 d . . . . .
H12A H 0.3026 -0.2429 0.3570 0.186 Uiso 1 1 calc R U . . .
H12B H 0.4456 -0.3013 0.3854 0.186 Uiso 1 1 calc R U . . .
H12C H 0.4884 -0.2482 0.3399 0.186 Uiso 1 1 calc R U . . .
C13 C -0.0759(6) 0.8749(5) 0.42653(17) 0.0777(14) Uani 1 1 d . . . . .
H13 H -0.1284 0.9108 0.4029 0.093 Uiso 1 1 calc R U . . .
C14 C -0.0301(5) 0.7495(4) 0.42562(14) 0.0670(11) Uani 1 1 d . . . . .
H14 H -0.0514 0.7020 0.4012 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1098(4) 0.2711(4) 0.40443(11) 0.0478(9) Uani 1 1 d . . . . .
H15A H -0.0056 0.2708 0.4148 0.057 Uiso 1 1 calc R U . . .
H15B H 0.1552 0.1876 0.4085 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1092(4) 0.3014(4) 0.35626(12) 0.0479(10) Uani 1 1 d . . . . .
H16 H 0.0321 0.3721 0.3520 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2820(4) 0.3462(4) 0.34547(12) 0.0465(10) Uani 1 1 d . . . . .
C18 C 0.4739(5) 0.4390(4) 0.30539(13) 0.0560(10) Uani 1 1 d . . . . .
C19 C 0.5372(5) 0.4406(3) 0.34693(12) 0.0456(9) Uani 1 1 d . . . . .
C20 C 0.6901(5) 0.5012(4) 0.35452(14) 0.0562(11) Uani 1 1 d . . . . .
H20 H 0.7368 0.5032 0.3818 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7699(5) 0.5577(5) 0.32065(17) 0.0709(13) Uani 1 1 d . . . . .
H21 H 0.8713 0.5993 0.3254 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7042(6) 0.5548(5) 0.27965(17) 0.0793(15) Uani 1 1 d . . . . .
H22 H 0.7620 0.5944 0.2576 0.095 Uiso 1 1 calc R U . . .
C23 C 0.5551(6) 0.4945(5) 0.27095(14) 0.0746(14) Uani 1 1 d . . . . .
H23 H 0.5109 0.4910 0.2434 0.090 Uiso 1 1 calc R U . . .
C24 C 0.4089(4) 0.3781(3) 0.37195(11) 0.0407(8) Uani 1 1 d . . . . .
C25 C 0.0453(4) 0.1948(4) 0.32889(12) 0.0518(10) Uani 1 1 d . . . . .
C26 C 0.1015(6) 0.0737(5) 0.33394(14) 0.0708(13) Uani 1 1 d . . . . .
H26 H 0.1842 0.0567 0.3543 0.085 Uiso 1 1 calc R U . . .
C27 C 0.0376(7) -0.0233(5) 0.30944(16) 0.0834(15) Uani 1 1 d . . . . .
H27 H 0.0769 -0.1046 0.3134 0.100 Uiso 1 1 calc R U . . .
C28 C -0.0834(7) 0.0008(7) 0.27940(17) 0.0863(17) Uani 1 1 d . . . . .
H28 H -0.1270 -0.0644 0.2630 0.104 Uiso 1 1 calc R U . . .
C29 C -0.1400(7) 0.1187(7) 0.27351(17) 0.0885(17) Uani 1 1 d . . . . .
H29 H -0.2214 0.1349 0.2528 0.106 Uiso 1 1 calc R U . . .
C30 C -0.0769(5) 0.2158(5) 0.29831(14) 0.0693(12) Uani 1 1 d . . . . .
H30 H -0.1178 0.2966 0.2942 0.083 Uiso 1 1 calc R U . . .
C31 C 0.5836(5) 0.0940(4) 0.38146(14) 0.0602(12) Uani 1 1 d . . . . .
H31 H 0.6521 0.1516 0.3674 0.072 Uiso 1 1 calc R U . . .
C32 C 0.5551(5) -0.0220(5) 0.36408(15) 0.0683(12) Uani 1 1 d . . . . .
H32 H 0.6047 -0.0424 0.3380 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.425(3) . ?
S1 O3 1.433(3) . ?
S1 N1 1.657(3) . ?
S1 C8 1.749(4) . ?
O2 C17 1.387(4) . ?
O2 C18 1.380(4) . ?
N1 C7 1.504(4) . ?
N1 C24 1.417(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(6) . ?
C1 C13 1.376(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(6) . ?
C4 C5 1.470(6) . ?
C4 C14 1.387(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.272(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.495(6) . ?
C7 H7 0.9800 . ?
C7 C15 1.532(5) . ?
C8 C9 1.375(5) . ?
C8 C31 1.390(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(6) . ?
C11 C12 1.520(7) . ?
C11 C32 1.383(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.538(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.490(5) . ?
C16 C25 1.511(5) . ?
C17 C24 1.346(5) . ?
C18 C19 1.391(5) . ?
C18 C23 1.386(5) . ?
C19 C20 1.394(5) . ?
C19 C24 1.445(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9300 . ?
C25 C26 1.376(6) . ?
C25 C30 1.378(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.348(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.371(6) . ?
C32 H32 0.9300 . ?

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 O3 120.56(18) . . ?
O1 S1 N1 105.59(17) . . ?
O1 S1 C8 108.00(19) . . ?
O3 S1 N1 106.38(17) . . ?
O3 S1 C8 108.72(19) . . ?
N1 S1 C8 106.79(17) . . ?
C18 O2 C17 105.6(3) . . ?
C7 N1 S1 119.4(2) . . ?
C24 N1 S1 117.0(2) . . ?
C24 N1 C7 112.3(3) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C13 119.2(4) . . ?
C13 C1 H1 120.4 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 C14 118.0(4) . . ?
C14 C4 C5 123.1(4) . . ?
C4 C5 H5 115.5 . . ?
C6 C5 C4 128.9(4) . . ?
C6 C5 H5 115.5 . . ?
C5 C6 H6 116.7 . . ?
C5 C6 C7 126.6(4) . . ?
C7 C6 H6 116.7 . . ?
N1 C7 H7 108.4 . . ?
N1 C7 C15 110.8(3) . . ?
C6 C7 N1 107.8(3) . . ?
C6 C7 H7 108.4 . . ?
C6 C7 C15 113.0(3) . . ?
C15 C7 H7 108.4 . . ?
C9 C8 S1 120.2(3) . . ?
C9 C8 C31 119.9(4) . . ?
C31 C8 S1 119.8(3) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 C32 118.5(4) . . ?
C32 C11 C12 121.8(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 119.9 . . ?
C1 C13 C14 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C4 C14 H14 119.7 . . ?
C13 C14 C4 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C7 C15 H15A 108.8 . . ?
C7 C15 H15B 108.8 . . ?
C7 C15 C16 113.8(3) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16 107.2 . . ?
C17 C16 C15 106.6(3) . . ?
C17 C16 H16 107.2 . . ?
C17 C16 C25 115.0(3) . . ?
C25 C16 C15 113.3(3) . . ?
C25 C16 H16 107.2 . . ?
O2 C17 C16 119.3(3) . . ?
C24 C17 O2 110.8(3) . . ?
C24 C17 C16 129.0(3) . . ?
O2 C18 C19 111.3(3) . . ?
O2 C18 C23 125.2(4) . . ?
C23 C18 C19 123.4(4) . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 C24 104.2(3) . . ?
C20 C19 C24 137.2(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.3(4) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(4) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 121.8 . . ?
C22 C23 C18 116.5(4) . . ?
C22 C23 H23 121.8 . . ?
N1 C24 C19 129.7(3) . . ?
C17 C24 N1 121.5(3) . . ?
C17 C24 C19 108.1(3) . . ?
C26 C25 C16 122.3(3) . . ?
C26 C25 C30 117.4(4) . . ?
C30 C25 C16 120.3(4) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.2(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C8 C31 H31 120.4 . . ?
C32 C31 C8 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C11 C32 H32 119.2 . . ?
C31 C32 C11 121.6(4) . . ?
C31 C32 H32 119.2 . . ?

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 C7 C6 141.7(3) . . . . ?
S1 N1 C7 C15 -94.1(3) . . . . ?
S1 N1 C24 C17 121.6(3) . . . . ?
S1 N1 C24 C19 -69.3(5) . . . . ?
S1 C8 C9 C10 176.6(3) . . . . ?
S1 C8 C31 C32 -176.1(3) . . . . ?
O1 S1 N1 C7 -165.7(3) . . . . ?
O1 S1 N1 C24 53.5(3) . . . . ?
O1 S1 C8 C9 152.0(3) . . . . ?
O1 S1 C8 C31 -31.8(3) . . . . ?
O2 C17 C24 N1 172.4(3) . . . . ?
O2 C17 C24 C19 1.3(4) . . . . ?
O2 C18 C19 C20 -177.0(3) . . . . ?
O2 C18 C19 C24 0.2(4) . . . . ?
O2 C18 C23 C22 175.7(4) . . . . ?
O3 S1 N1 C7 -36.4(3) . . . . ?
O3 S1 N1 C24 -177.2(3) . . . . ?
O3 S1 C8 C9 19.6(4) . . . . ?
O3 S1 C8 C31 -164.2(3) . . . . ?
N1 S1 C8 C9 -94.8(3) . . . . ?
N1 S1 C8 C31 81.4(3) . . . . ?
N1 C7 C15 C16 -59.4(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C13 C14 C4 0.5(7) . . . . ?
C2 C1 C13 C14 -1.3(7) . . . . ?
C2 C3 C4 C5 176.6(4) . . . . ?
C2 C3 C4 C14 -0.8(6) . . . . ?
C3 C4 C5 C6 -153.8(5) . . . . ?
C3 C4 C14 C13 0.6(6) . . . . ?
C4 C5 C6 C7 177.4(4) . . . . ?
C5 C4 C14 C13 -176.7(4) . . . . ?
C5 C6 C7 N1 -111.3(5) . . . . ?
C5 C6 C7 C15 125.9(5) . . . . ?
C6 C7 C15 C16 61.8(4) . . . . ?
C7 N1 C24 C17 -21.9(5) . . . . ?
C7 N1 C24 C19 147.2(4) . . . . ?
C7 C15 C16 C17 38.4(4) . . . . ?
C7 C15 C16 C25 165.8(3) . . . . ?
C8 S1 N1 C7 79.5(3) . . . . ?
C8 S1 N1 C24 -61.3(3) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C8 C31 C32 C11 -0.2(6) . . . . ?
C9 C8 C31 C32 0.1(6) . . . . ?
C9 C10 C11 C12 -178.4(4) . . . . ?
C9 C10 C11 C32 0.6(7) . . . . ?
C10 C11 C32 C31 -0.1(7) . . . . ?
C12 C11 C32 C31 178.8(4) . . . . ?
C13 C1 C2 C3 1.1(7) . . . . ?
C14 C4 C5 C6 23.4(7) . . . . ?
C15 C16 C17 O2 -179.8(3) . . . . ?
C15 C16 C17 C24 -11.5(6) . . . . ?
C15 C16 C25 C26 -47.8(5) . . . . ?
C15 C16 C25 C30 130.4(4) . . . . ?
C16 C17 C24 N1 3.3(6) . . . . ?
C16 C17 C24 C19 -167.8(4) . . . . ?
C16 C25 C26 C27 178.0(4) . . . . ?
C16 C25 C30 C29 -178.5(4) . . . . ?
C17 O2 C18 C19 0.5(4) . . . . ?
C17 O2 C18 C23 -176.5(4) . . . . ?
C17 C16 C25 C26 75.2(5) . . . . ?
C17 C16 C25 C30 -106.6(4) . . . . ?
C18 O2 C17 C16 169.2(3) . . . . ?
C18 O2 C17 C24 -1.1(4) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C18 C19 C24 N1 -171.1(4) . . . . ?
C18 C19 C24 C17 -0.9(4) . . . . ?
C19 C18 C23 C22 -1.0(7) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C20 C19 C24 N1 5.2(7) . . . . ?
C20 C19 C24 C17 175.4(4) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C21 C22 C23 C18 1.0(7) . . . . ?
C23 C18 C19 C20 0.1(6) . . . . ?
C23 C18 C19 C24 177.3(4) . . . . ?
C24 N1 C7 C6 -75.8(4) . . . . ?
C24 N1 C7 C15 48.4(4) . . . . ?
C24 C19 C20 C21 -175.2(4) . . . . ?
C25 C16 C17 O2 53.8(5) . . . . ?
C25 C16 C17 C24 -137.9(4) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C26 C25 C30 C29 -0.3(6) . . . . ?
C26 C27 C28 C29 0.3(8) . . . . ?
C27 C28 C29 C30 -0.8(8) . . . . ?
C28 C29 C30 C25 0.8(8) . . . . ?
C30 C25 C26 C27 -0.2(7) . . . . ?
C31 C8 C9 C10 0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2050826'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N O3 S'
_chemical_formula_sum            'C28 H25 N O3 S'
_chemical_formula_weight         455.55
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.0546(3)
_cell_length_b                   11.54205(18)
_cell_length_c                   18.2492(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2328.47(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    292.90(10)
_cell_measurement_theta_max      71.2530
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.424
_diffrn_reflns_theta_min         4.533
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.90(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  37.00   1.00    1.47    --  -34.98  19.00  90.00  110
  2  ω      1.00  75.00   1.00    1.47    --   34.98 -99.00 -60.00   74
  3  ω     23.00  90.00   1.00    1.47    --   34.98-125.00-150.00   67
  4  ω    -33.00  53.00   1.00    1.47    --   34.98 -57.00-150.00   86
  5  ω     23.00  90.00   1.00    1.47    --   34.98-125.00  90.00   67
  6  ω      1.00  75.00   1.00    1.47    --   34.98 -99.00  90.00   74
  7  ω     23.00  90.00   1.00    1.47    --   34.98-125.00-180.00   67
  8  ω     78.00 176.00   1.00    5.86    --  106.90  77.00 -30.00   98
  9  ω     78.00 176.00   1.00    5.86    --  106.90  77.00   0.00   98
 10  ω     37.00 127.00   1.00    5.86    --  106.90 -45.00 -60.00   90
 11  ω     36.00 113.00   1.00    5.86    --  106.90-111.00 150.00   77
 12  ω    100.00 178.00   1.00    5.86    --  106.90 111.00  30.00   78
 13  ω     37.00 110.00   1.00    5.86    --  106.90 -94.00  60.00   73
 14  ω     79.00 176.00   1.00    5.86    --  106.90  75.00  83.00   97
 15  ω    100.00 178.00   1.00    5.86    --  106.90 111.00   0.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0886218000
_diffrn_orient_matrix_UB_12      0.1027709000
_diffrn_orient_matrix_UB_13      0.0039665000
_diffrn_orient_matrix_UB_21      0.0419617000
_diffrn_orient_matrix_UB_22      0.0405116000
_diffrn_orient_matrix_UB_23      -0.0763186000
_diffrn_orient_matrix_UB_31      -0.0990380000
_diffrn_orient_matrix_UB_32      -0.0749523000
_diffrn_orient_matrix_UB_33      -0.0358208000
_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         0.746
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                4118
_reflns_number_total             4476
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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         0.268
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.049
_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)+(0.1138P)²+0.0354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1590
_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 Ternary CH refined with riding coordinates:
 C006(H006), C007(H007), C00B(H00B)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00C), C00S(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W)
2.d Idealised Me refined as rotating group:
 C00X(H00G,H00I,H00S)
;
_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
S01 S 0.90495(9) 0.45429(8) 0.36220(5) 0.0650(3) Uani 1 1 d . . . . .
O002 O 0.4846(2) 0.5494(3) 0.35365(15) 0.0670(6) Uani 1 1 d . . . . .
O003 O 0.8764(4) 0.3752(3) 0.41905(17) 0.0886(10) Uani 1 1 d . . . . .
O004 O 1.0216(3) 0.5062(3) 0.3592(2) 0.0862(9) Uani 1 1 d . . . . .
N005 N 0.8066(3) 0.5635(2) 0.37007(16) 0.0575(6) Uani 1 1 d . . . . .
C006 C 0.7538(3) 0.6697(3) 0.25349(19) 0.0543(7) Uani 1 1 d . . . . .
H006 H 0.7832 0.6067 0.2222 0.065 Uiso 1 1 calc R . . . .
C007 C 0.8279(3) 0.6685(3) 0.32468(19) 0.0560(7) Uani 1 1 d . . . . .
H007 H 0.9138 0.6696 0.3112 0.067 Uiso 1 1 calc R . . . .
C008 C 0.6001(3) 0.5761(3) 0.33117(18) 0.0566(7) Uani 1 1 d . . . . .
C009 C 0.8771(3) 0.3838(3) 0.2782(2) 0.0588(8) Uani 1 1 d . . . . .
C00A C 0.5580(3) 0.6044(3) 0.1967(2) 0.0616(8) Uani 1 1 d . . . . .
C00B C 0.6162(3) 0.6513(3) 0.2660(2) 0.0580(8) Uani 1 1 d . . . . .
H00B H 0.5799 0.7268 0.2768 0.070 Uiso 1 1 calc R . . . .
C00C C 0.4974(4) 0.4882(3) 0.4182(2) 0.0687(10) Uani 1 1 d . . . . .
C00D C 0.6842(3) 0.5352(3) 0.37816(17) 0.0565(7) Uani 1 1 d . . . . .
C00E C 0.8261(5) 0.2764(4) 0.1464(3) 0.0832(14) Uani 1 1 d . . . . .
C00F C 0.9302(4) 0.4231(3) 0.2147(2) 0.0665(9) Uani 1 1 d . . . . .
H00F H 0.9831 0.4857 0.2159 0.080 Uiso 1 1 calc R . . . .
C00G C 0.6187(4) 0.4776(3) 0.43725(19) 0.0656(9) Uani 1 1 d . . . . .
C00H C 0.9041(5) 0.3684(4) 0.1493(2) 0.0778(11) Uani 1 1 d . . . . .
H00H H 0.9403 0.3945 0.1063 0.093 Uiso 1 1 calc R . . . .
C00I C 0.7780(4) 0.7845(4) 0.2140(3) 0.0709(10) Uani 1 1 d . . . . .
H00A H 0.8634 0.7896 0.2022 0.085 Uiso 1 1 calc R . . . .
H00C H 0.7332 0.7857 0.1683 0.085 Uiso 1 1 calc R . . . .
C00J C 0.7745(5) 0.2368(4) 0.2112(3) 0.0854(14) Uani 1 1 d . . . . .
H00J H 0.7222 0.1737 0.2101 0.102 Uiso 1 1 calc R . . . .
C00K C 0.7998(4) 0.2897(3) 0.2768(2) 0.0698(10) Uani 1 1 d . . . . .
H00K H 0.7653 0.2624 0.3200 0.084 Uiso 1 1 calc R . . . .
C00L C 0.8029(4) 0.7751(3) 0.3692(3) 0.0708(10) Uani 1 1 d . . . . .
H00L H 0.8139 0.7722 0.4197 0.085 Uiso 1 1 calc R . . . .
C00M C 0.4029(5) 0.4429(4) 0.4586(3) 0.0871(14) Uani 1 1 d . . . . .
H00M H 0.3228 0.4500 0.4437 0.105 Uiso 1 1 calc R . . . .
C00N C 0.7654(4) 0.8735(4) 0.3391(3) 0.0826(14) Uani 1 1 d . . . . .
H00N H 0.7529 0.9367 0.3698 0.099 Uiso 1 1 calc R . . . .
C00O C 0.5555(8) 0.3752(5) 0.5434(3) 0.102(2) Uani 1 1 d . . . . .
H00O H 0.5733 0.3358 0.5865 0.122 Uiso 1 1 calc R . . . .
C00P C 0.6489(6) 0.4199(4) 0.5026(2) 0.0835(14) Uani 1 1 d . . . . .
H00P H 0.7289 0.4123 0.5176 0.100 Uiso 1 1 calc R . . . .
C00Q C 0.5775(4) 0.4907(4) 0.1762(3) 0.0778(11) Uani 1 1 d . . . . .
H00Q H 0.6212 0.4413 0.2064 0.093 Uiso 1 1 calc R . . . .
C00R C 0.4671(6) 0.5237(8) 0.0653(3) 0.113(3) Uani 1 1 d . . . . .
H00R H 0.4377 0.4970 0.0206 0.136 Uiso 1 1 calc R . . . .
C00S C 0.7422(4) 0.8889(4) 0.2596(3) 0.0870(15) Uani 1 1 d . . . . .
H00D H 0.7868 0.9560 0.2424 0.104 Uiso 1 1 calc R . . . .
H00E H 0.6568 0.9042 0.2523 0.104 Uiso 1 1 calc R . . . .
C00T C 0.4341(8) 0.3869(4) 0.5222(3) 0.107(2) Uani 1 1 d . . . . .
H00T H 0.3737 0.3560 0.5518 0.128 Uiso 1 1 calc R . . . .
C00U C 0.4913(5) 0.6757(5) 0.1518(3) 0.0884(15) Uani 1 1 d . . . . .
H00U H 0.4763 0.7518 0.1658 0.106 Uiso 1 1 calc R . . . .
C00V C 0.5314(5) 0.4509(6) 0.1103(3) 0.1026(18) Uani 1 1 d . . . . .
H00V H 0.5442 0.3744 0.0964 0.123 Uiso 1 1 calc R . . . .
C00W C 0.4467(7) 0.6348(8) 0.0865(3) 0.119(3) Uani 1 1 d . . . . .
H00W H 0.4020 0.6838 0.0564 0.143 Uiso 1 1 calc R . . . .
C00X C 0.7968(9) 0.2181(6) 0.0742(4) 0.130(3) Uani 1 1 d . . . . .
H00G H 0.7178 0.2418 0.0582 0.195 Uiso 1 1 calc GR . . . .
H00I H 0.7982 0.1356 0.0805 0.195 Uiso 1 1 calc GR . . . .
H00S H 0.8557 0.2401 0.0382 0.195 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 O003 1.418(4) . ?
S01 O004 1.423(4) . ?
S01 N005 1.671(3) . ?
S01 C009 1.763(4) . ?
O002 C008 1.375(4) . ?
O002 C00C 1.380(5) . ?
N005 C007 1.486(4) . ?
N005 C00D 1.400(5) . ?
C006 H006 0.9800 . ?
C006 C007 1.536(5) . ?
C006 C00B 1.552(5) . ?
C006 C00I 1.533(5) . ?
C007 H007 0.9800 . ?
C007 C00L 1.501(5) . ?
C008 C00B 1.483(4) . ?
C008 C00D 1.350(5) . ?
C009 C00F 1.374(6) . ?
C009 C00K 1.383(6) . ?
C00A C00B 1.519(6) . ?
C00A C00Q 1.382(7) . ?
C00A C00U 1.374(6) . ?
C00B H00B 0.9800 . ?
C00C C00G 1.390(7) . ?
C00C C00M 1.382(6) . ?
C00D C00G 1.459(5) . ?
C00E C00H 1.369(8) . ?
C00E C00J 1.390(8) . ?
C00E C00X 1.514(6) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.382(6) . ?
C00G C00P 1.407(6) . ?
C00H H00H 0.9300 . ?
C00I H00A 0.9700 . ?
C00I H00C 0.9700 . ?
C00I C00S 1.517(7) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.373(6) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00N 1.327(7) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.373(9) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.485(8) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.373(8) . ?
C00O C00T 1.403(11) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.383(7) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.373(10) . ?
C00R C00W 1.359(11) . ?
C00S H00D 0.9700 . ?
C00S H00E 0.9700 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00W 1.374(9) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00G 0.9600 . ?
C00X H00I 0.9600 . ?
C00X H00S 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
O003 S01 O004 120.1(2) . . ?
O003 S01 N005 106.16(19) . . ?
O003 S01 C009 107.5(2) . . ?
O004 S01 N005 105.97(18) . . ?
O004 S01 C009 108.6(2) . . ?
N005 S01 C009 108.02(15) . . ?
C008 O002 C00C 105.9(3) . . ?
C007 N005 S01 117.6(2) . . ?
C00D N005 S01 117.5(2) . . ?
C00D N005 C007 113.7(3) . . ?
C007 C006 H006 108.0 . . ?
C007 C006 C00B 113.4(3) . . ?
C00B C006 H006 108.0 . . ?
C00I C006 H006 108.0 . . ?
C00I C006 C007 108.2(3) . . ?
C00I C006 C00B 111.0(3) . . ?
N005 C007 C006 113.2(3) . . ?
N005 C007 H007 107.7 . . ?
N005 C007 C00L 109.7(3) . . ?
C006 C007 H007 107.7 . . ?
C00L C007 C006 110.6(3) . . ?
C00L C007 H007 107.7 . . ?
O002 C008 C00B 118.8(3) . . ?
C00D C008 O002 111.8(3) . . ?
C00D C008 C00B 129.1(3) . . ?
C00F C009 S01 120.4(3) . . ?
C00F C009 C00K 120.5(4) . . ?
C00K C009 S01 119.1(3) . . ?
C00Q C00A C00B 119.8(3) . . ?
C00U C00A C00B 120.7(4) . . ?
C00U C00A C00Q 119.4(5) . . ?
C006 C00B H00B 108.0 . . ?
C008 C00B C006 108.4(3) . . ?
C008 C00B C00A 114.1(3) . . ?
C008 C00B H00B 108.0 . . ?
C00A C00B C006 110.0(3) . . ?
C00A C00B H00B 108.0 . . ?
O002 C00C C00G 110.9(3) . . ?
O002 C00C C00M 124.9(5) . . ?
C00M C00C C00G 124.2(5) . . ?
N005 C00D C00G 131.6(4) . . ?
C008 C00D N005 121.2(3) . . ?
C008 C00D C00G 106.7(4) . . ?
C00H C00E C00J 118.8(4) . . ?
C00H C00E C00X 120.8(6) . . ?
C00J C00E C00X 120.4(6) . . ?
C009 C00F H00F 120.4 . . ?
C009 C00F C00H 119.2(4) . . ?
C00H C00F H00F 120.4 . . ?
C00C C00G C00D 104.7(3) . . ?
C00C C00G C00P 118.9(4) . . ?
C00P C00G C00D 136.5(5) . . ?
C00E C00H C00F 121.2(4) . . ?
C00E C00H H00H 119.4 . . ?
C00F C00H H00H 119.4 . . ?
C006 C00I H00A 109.1 . . ?
C006 C00I H00C 109.1 . . ?
H00A C00I H00C 107.8 . . ?
C00S C00I C006 112.6(3) . . ?
C00S C00I H00A 109.1 . . ?
C00S C00I H00C 109.1 . . ?
C00E C00J H00J 119.6 . . ?
C00K C00J C00E 120.8(4) . . ?
C00K C00J H00J 119.6 . . ?
C009 C00K H00K 120.3 . . ?
C00J C00K C009 119.4(4) . . ?
C00J C00K H00K 120.3 . . ?
C007 C00L H00L 118.8 . . ?
C00N C00L C007 122.4(4) . . ?
C00N C00L H00L 118.8 . . ?
C00C C00M H00M 122.0 . . ?
C00T C00M C00C 116.1(6) . . ?
C00T C00M H00M 122.0 . . ?
C00L C00N H00N 117.9 . . ?
C00L C00N C00S 124.1(4) . . ?
C00S C00N H00N 117.9 . . ?
C00P C00O H00O 118.9 . . ?
C00P C00O C00T 122.3(5) . . ?
C00T C00O H00O 118.9 . . ?
C00G C00P H00P 121.3 . . ?
C00O C00P C00G 117.3(6) . . ?
C00O C00P H00P 121.3 . . ?
C00A C00Q H00Q 120.2 . . ?
C00A C00Q C00V 119.5(5) . . ?
C00V C00Q H00Q 120.2 . . ?
C00V C00R H00R 120.2 . . ?
C00W C00R H00R 120.2 . . ?
C00W C00R C00V 119.6(5) . . ?
C00I C00S H00D 108.9 . . ?
C00I C00S H00E 108.9 . . ?
C00N C00S C00I 113.3(4) . . ?
C00N C00S H00D 108.9 . . ?
C00N C00S H00E 108.9 . . ?
H00D C00S H00E 107.7 . . ?
C00M C00T C00O 121.2(5) . . ?
C00M C00T H00T 119.4 . . ?
C00O C00T H00T 119.4 . . ?
C00A C00U H00U 119.9 . . ?
C00A C00U C00W 120.3(6) . . ?
C00W C00U H00U 119.9 . . ?
C00Q C00V H00V 119.8 . . ?
C00R C00V C00Q 120.5(6) . . ?
C00R C00V H00V 119.8 . . ?
C00R C00W C00U 120.7(6) . . ?
C00R C00W H00W 119.6 . . ?
C00U C00W H00W 119.6 . . ?
C00E C00X H00G 109.5 . . ?
C00E C00X H00I 109.5 . . ?
C00E C00X H00S 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00G C00X H00S 109.5 . . ?
H00I C00X H00S 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-11-30
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2219803'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-08-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H27 N O3 S'
_chemical_formula_sum            'C33 H27 N O3 S'
_chemical_formula_weight         517.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7335(10)
_cell_length_b                   12.7669(13)
_cell_length_c                   10.7629(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.849(4)
_cell_angle_gamma                90
_cell_volume                     1337.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.916
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1333 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.9233.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4835
_reflns_number_total             6155
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1802 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.027
_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)+(0.0653P)²+0.4811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C25(H25), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.90480(12) 0.83269(8) 0.69390(11) 0.0537(3) Uani 1 1 d . . . . .
O1 O 0.8070(4) 0.9128(3) 0.7204(3) 0.0717(10) Uani 1 1 d . . . . .
O2 O 1.0482(4) 0.8560(3) 0.6959(4) 0.0752(11) Uani 1 1 d . . . . .
O3 O 0.5963(3) 0.5714(2) 0.8563(3) 0.0500(7) Uani 1 1 d . . . . .
N1 N 0.8835(3) 0.7418(3) 0.8026(3) 0.0428(7) Uani 1 1 d . . . . .
C1 C 0.6153(6) 0.1254(4) 0.4294(6) 0.0693(15) Uani 1 1 d . . . . .
H1 H 0.5872 0.0799 0.3665 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6209(5) 0.2306(4) 0.4074(5) 0.0583(12) Uani 1 1 d . . . . .
H2 H 0.5950 0.2565 0.3298 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6657(4) 0.3005(3) 0.5015(4) 0.0479(10) Uani 1 1 d . . . . .
C4 C 0.6740(5) 0.4088(4) 0.4814(4) 0.0572(12) Uani 1 1 d . . . . .
H4 H 0.6490 0.4362 0.4043 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7179(5) 0.4738(4) 0.5731(4) 0.0557(11) Uani 1 1 d . . . . .
H5 H 0.7194 0.5456 0.5586 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7616(4) 0.4350(3) 0.6910(4) 0.0440(9) Uani 1 1 d . . . . .
C7 C 0.8210(4) 0.5098(3) 0.7873(4) 0.0438(9) Uani 1 1 d . . . . .
H7 H 0.8413 0.4705 0.8636 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7262(4) 0.5965(3) 0.8172(4) 0.0411(9) Uani 1 1 d . . . . .
C9 C 0.7494(4) 0.7006(3) 0.8203(4) 0.0406(8) Uani 1 1 d . . . . .
C10 C 0.8578(5) 0.7778(4) 0.5489(4) 0.0508(10) Uani 1 1 d . . . . .
C11 C 0.7220(5) 0.7821(4) 0.5093(5) 0.0563(11) Uani 1 1 d . . . . .
H11 H 0.6567 0.8168 0.5563 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6857(5) 0.7347(4) 0.4004(5) 0.0644(13) Uani 1 1 d . . . . .
H12 H 0.5949 0.7395 0.3728 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7791(6) 0.6794(5) 0.3285(5) 0.0671(14) Uani 1 1 d . . . . .
C14 C 0.7348(8) 0.6246(7) 0.2120(6) 0.103(3) Uani 1 1 d . . . . .
H14A H 0.7117 0.6756 0.1495 0.155 Uiso 1 1 calc R U . . .
H14B H 0.6558 0.5820 0.2284 0.155 Uiso 1 1 calc R U . . .
H14C H 0.8082 0.5812 0.1832 0.155 Uiso 1 1 calc R U . . .
C15 C 0.6226(4) 0.7489(4) 0.8648(4) 0.0486(10) Uani 1 1 d . . . . .
C16 C 0.5754(5) 0.8504(4) 0.8888(5) 0.0664(14) Uani 1 1 d . . . . .
H16 H 0.6309 0.9087 0.8770 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4396(7) 0.8600(5) 0.9316(6) 0.0828(19) Uani 1 1 d . . . . .
H17 H 0.4062 0.9263 0.9503 0.099 Uiso 1 1 calc R U . . .
C18 C 0.3557(6) 0.7756(6) 0.9465(6) 0.0813(18) Uani 1 1 d . . . . .
H18 H 0.2660 0.7859 0.9724 0.098 Uiso 1 1 calc R U . . .
C19 C 0.4013(5) 0.6755(5) 0.9242(5) 0.0699(14) Uani 1 1 d . . . . .
H19 H 0.3451 0.6175 0.9359 0.084 Uiso 1 1 calc R U . . .
C20 C 0.5347(5) 0.6652(4) 0.8835(4) 0.0516(10) Uani 1 1 d . . . . .
C21 C 0.7049(4) 0.2595(3) 0.6197(4) 0.0459(9) Uani 1 1 d . . . . .
C22 C 0.6973(5) 0.1511(4) 0.6400(5) 0.0651(13) Uani 1 1 d . . . . .
H22 H 0.7229 0.1231 0.7166 0.078 Uiso 1 1 calc R U . . .
C23 C 0.6517(6) 0.0865(4) 0.5455(6) 0.0758(16) Uani 1 1 d . . . . .
H23 H 0.6452 0.0149 0.5601 0.091 Uiso 1 1 calc R U . . .
C24 C 0.7541(4) 0.3303(4) 0.7116(4) 0.0468(9) Uani 1 1 d . . . . .
H24 H 0.7821 0.3041 0.7885 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9560(4) 0.5610(3) 0.7417(4) 0.0450(9) Uani 1 1 d . . . . .
H25 H 0.9372 0.5850 0.6566 0.054 Uiso 1 1 calc R U . . .
C26 C 0.9913(4) 0.6597(3) 0.8180(4) 0.0463(9) Uani 1 1 d . . . . .
H26 H 1.0774 0.6882 0.7863 0.056 Uiso 1 1 calc R U . . .
C27 C 1.0106(5) 0.6417(4) 0.9546(4) 0.0542(11) Uani 1 1 d . . . . .
H27 H 0.9858 0.6972 1.0055 0.065 Uiso 1 1 calc R U . . .
C28 C 1.0582(5) 0.5574(5) 1.0128(5) 0.0650(13) Uani 1 1 d . . . . .
H28 H 1.0617 0.5626 1.0990 0.078 Uiso 1 1 calc R U . . .
C29 C 1.1054(6) 0.4588(5) 0.9636(6) 0.0737(15) Uani 1 1 d . . . . .
H29 H 1.1303 0.4089 1.0228 0.088 Uiso 1 1 calc R U . . .
C30 C 1.1183(6) 0.4291(5) 0.8468(6) 0.0779(16) Uani 1 1 d . . . . .
H30 H 1.1618 0.3650 0.8351 0.093 Uiso 1 1 calc R U . . .
C31 C 1.0739(5) 0.4830(4) 0.7336(5) 0.0612(12) Uani 1 1 d . . . . .
H31A H 1.0479 0.4301 0.6730 0.073 Uiso 1 1 calc R U . . .
H31B H 1.1527 0.5199 0.7010 0.073 Uiso 1 1 calc R U . . .
C32 C 0.9554(5) 0.7253(4) 0.4786(5) 0.0645(13) Uani 1 1 d . . . . .
H32 H 1.0468 0.7229 0.5048 0.077 Uiso 1 1 calc R U . . .
C33 C 0.9150(6) 0.6777(5) 0.3712(5) 0.0729(16) Uani 1 1 d . . . . .
H33 H 0.9803 0.6428 0.3246 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.429(4) . ?
S1 O2 1.427(4) . ?
S1 N1 1.663(3) . ?
S1 C10 1.765(5) . ?
O3 C8 1.376(5) . ?
O3 C20 1.373(5) . ?
N1 C9 1.423(5) . ?
N1 C26 1.490(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(8) . ?
C1 C23 1.387(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.415(6) . ?
C3 C4 1.401(7) . ?
C3 C21 1.422(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.421(6) . ?
C6 C7 1.518(6) . ?
C6 C24 1.357(6) . ?
C7 H7 0.9800 . ?
C7 C8 1.480(6) . ?
C7 C25 1.553(6) . ?
C8 C9 1.347(6) . ?
C9 C15 1.466(6) . ?
C10 C11 1.384(7) . ?
C10 C32 1.395(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(7) . ?
C13 C14 1.494(8) . ?
C13 C33 1.394(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.401(7) . ?
C15 C20 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(7) . ?
C21 C22 1.403(6) . ?
C21 C24 1.418(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.539(6) . ?
C25 C31 1.524(6) . ?
C26 H26 0.9800 . ?
C26 C27 1.497(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.326(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.443(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.322(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.459(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.358(7) . ?
C33 H33 0.9300 . ?

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 105.6(2) . . ?
O1 S1 C10 107.2(2) . . ?
O2 S1 O1 120.2(2) . . ?
O2 S1 N1 105.46(19) . . ?
O2 S1 C10 109.7(2) . . ?
N1 S1 C10 108.14(19) . . ?
C20 O3 C8 105.6(3) . . ?
C9 N1 S1 118.5(3) . . ?
C9 N1 C26 111.7(3) . . ?
C26 N1 S1 118.3(3) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C23 119.9(5) . . ?
C23 C1 H1 120.0 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C21 118.9(4) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 C21 119.1(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.7(4) . . ?
C24 C6 C5 118.3(4) . . ?
C24 C6 C7 122.0(4) . . ?
C6 C7 H7 108.6 . . ?
C6 C7 C25 111.4(3) . . ?
C8 C7 C6 112.8(3) . . ?
C8 C7 H7 108.6 . . ?
C8 C7 C25 106.7(3) . . ?
C25 C7 H7 108.6 . . ?
O3 C8 C7 118.1(3) . . ?
C9 C8 O3 112.1(4) . . ?
C9 C8 C7 129.6(4) . . ?
N1 C9 C15 131.8(4) . . ?
C8 C9 N1 121.0(4) . . ?
C8 C9 C15 106.3(4) . . ?
C11 C10 S1 119.3(4) . . ?
C11 C10 C32 120.5(5) . . ?
C32 C10 S1 120.1(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.7(5) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 121.3(6) . . ?
C33 C13 C12 116.6(5) . . ?
C33 C13 C14 122.1(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C9 136.9(5) . . ?
C20 C15 C9 104.4(4) . . ?
C20 C15 C16 118.8(4) . . ?
C15 C16 H16 121.6 . . ?
C15 C16 C17 116.9(5) . . ?
C17 C16 H16 121.6 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(5) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 121.6 . . ?
C18 C19 C20 116.8(6) . . ?
C20 C19 H19 121.6 . . ?
O3 C20 C15 111.6(4) . . ?
O3 C20 C19 124.5(5) . . ?
C19 C20 C15 123.9(5) . . ?
C22 C21 C3 119.3(4) . . ?
C22 C21 C24 122.6(4) . . ?
C24 C21 C3 118.2(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C1 C23 H23 119.1 . . ?
C22 C23 C1 121.7(5) . . ?
C22 C23 H23 119.1 . . ?
C6 C24 C21 122.2(4) . . ?
C6 C24 H24 118.9 . . ?
C21 C24 H24 118.9 . . ?
C7 C25 H25 106.3 . . ?
C26 C25 C7 111.1(3) . . ?
C26 C25 H25 106.3 . . ?
C31 C25 C7 112.6(4) . . ?
C31 C25 H25 106.3 . . ?
C31 C25 C26 113.8(4) . . ?
N1 C26 C25 111.4(3) . . ?
N1 C26 H26 107.7 . . ?
N1 C26 C27 107.2(3) . . ?
C25 C26 H26 107.7 . . ?
C27 C26 C25 114.9(4) . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27 115.6 . . ?
C28 C27 C26 128.8(5) . . ?
C28 C27 H27 115.6 . . ?
C27 C28 H28 114.9 . . ?
C27 C28 C29 130.2(5) . . ?
C29 C28 H28 114.9 . . ?
C28 C29 H29 115.3 . . ?
C30 C29 C28 129.4(5) . . ?
C30 C29 H29 115.3 . . ?
C29 C30 H30 115.6 . . ?
C29 C30 C31 128.9(5) . . ?
C31 C30 H30 115.6 . . ?
C25 C31 H31A 107.7 . . ?
C25 C31 H31B 107.7 . . ?
C30 C31 C25 118.3(4) . . ?
C30 C31 H31A 107.7 . . ?
C30 C31 H31B 107.7 . . ?
H31A C31 H31B 107.1 . . ?
C10 C32 H32 120.5 . . ?
C33 C32 C10 119.0(5) . . ?
C33 C32 H32 120.5 . . ?
C13 C33 H33 118.8 . . ?
C32 C33 C13 122.4(5) . . ?
C32 C33 H33 118.8 . . ?

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 C9 C8 126.5(4) . . . . ?
S1 N1 C9 C15 -66.0(5) . . . . ?
S1 N1 C26 C25 -93.6(4) . . . . ?
S1 N1 C26 C27 139.8(3) . . . . ?
S1 C10 C11 C12 -176.6(4) . . . . ?
S1 C10 C32 C33 175.7(4) . . . . ?
O1 S1 N1 C9 53.4(3) . . . . ?
O1 S1 N1 C26 -166.2(3) . . . . ?
O1 S1 C10 C11 -25.9(4) . . . . ?
O1 S1 C10 C32 157.7(4) . . . . ?
O2 S1 N1 C9 -178.5(3) . . . . ?
O2 S1 N1 C26 -38.0(4) . . . . ?
O2 S1 C10 C11 -158.0(4) . . . . ?
O2 S1 C10 C32 25.7(4) . . . . ?
O3 C8 C9 N1 170.0(3) . . . . ?
O3 C8 C9 C15 -0.4(5) . . . . ?
N1 S1 C10 C11 87.5(4) . . . . ?
N1 S1 C10 C32 -88.8(4) . . . . ?
N1 C9 C15 C16 11.6(8) . . . . ?
N1 C9 C15 C20 -169.2(4) . . . . ?
N1 C26 C27 C28 155.8(5) . . . . ?
C1 C2 C3 C4 179.3(5) . . . . ?
C1 C2 C3 C21 0.0(7) . . . . ?
C2 C1 C23 C22 -1.7(9) . . . . ?
C2 C3 C4 C5 -179.7(5) . . . . ?
C2 C3 C21 C22 -0.4(6) . . . . ?
C2 C3 C21 C24 177.9(4) . . . . ?
C3 C4 C5 C6 2.2(8) . . . . ?
C3 C21 C22 C23 -0.2(8) . . . . ?
C3 C21 C24 C6 1.5(6) . . . . ?
C4 C3 C21 C22 -179.7(5) . . . . ?
C4 C3 C21 C24 -1.5(6) . . . . ?
C4 C5 C6 C7 174.9(5) . . . . ?
C4 C5 C6 C24 -2.2(7) . . . . ?
C5 C6 C7 C8 56.8(5) . . . . ?
C5 C6 C7 C25 -63.1(5) . . . . ?
C5 C6 C24 C21 0.2(6) . . . . ?
C6 C7 C8 O3 55.3(5) . . . . ?
C6 C7 C8 C9 -129.6(5) . . . . ?
C6 C7 C25 C26 162.3(3) . . . . ?
C6 C7 C25 C31 -68.8(5) . . . . ?
C7 C6 C24 C21 -176.8(4) . . . . ?
C7 C8 C9 N1 -5.4(7) . . . . ?
C7 C8 C9 C15 -175.7(4) . . . . ?
C7 C25 C26 N1 -62.8(4) . . . . ?
C7 C25 C26 C27 59.3(5) . . . . ?
C7 C25 C31 C30 -60.3(6) . . . . ?
C8 O3 C20 C15 -1.1(4) . . . . ?
C8 O3 C20 C19 178.8(4) . . . . ?
C8 C7 C25 C26 38.9(4) . . . . ?
C8 C7 C25 C31 167.8(4) . . . . ?
C8 C9 C15 C16 -179.5(5) . . . . ?
C8 C9 C15 C20 -0.3(5) . . . . ?
C9 N1 C26 C25 49.3(4) . . . . ?
C9 N1 C26 C27 -77.3(4) . . . . ?
C9 C15 C16 C17 179.5(5) . . . . ?
C9 C15 C20 O3 0.8(5) . . . . ?
C9 C15 C20 C19 -179.0(4) . . . . ?
C10 S1 N1 C9 -61.2(3) . . . . ?
C10 S1 N1 C26 79.3(3) . . . . ?
C10 C11 C12 C13 1.8(8) . . . . ?
C10 C32 C33 C13 0.0(8) . . . . ?
C11 C10 C32 C33 -0.6(7) . . . . ?
C11 C12 C13 C14 177.5(6) . . . . ?
C11 C12 C13 C33 -2.3(8) . . . . ?
C12 C13 C33 C32 1.4(9) . . . . ?
C14 C13 C33 C32 -178.5(6) . . . . ?
C15 C16 C17 C18 -1.6(9) . . . . ?
C16 C15 C20 O3 -179.8(4) . . . . ?
C16 C15 C20 C19 0.3(7) . . . . ?
C16 C17 C18 C19 2.1(10) . . . . ?
C17 C18 C19 C20 -1.4(9) . . . . ?
C18 C19 C20 O3 -179.7(5) . . . . ?
C18 C19 C20 C15 0.1(8) . . . . ?
C20 O3 C8 C7 176.8(4) . . . . ?
C20 O3 C8 C9 0.9(4) . . . . ?
C20 C15 C16 C17 0.4(7) . . . . ?
C21 C3 C4 C5 -0.3(7) . . . . ?
C21 C22 C23 C1 1.3(9) . . . . ?
C22 C21 C24 C6 179.7(5) . . . . ?
C23 C1 C2 C3 1.0(9) . . . . ?
C24 C6 C7 C8 -126.1(4) . . . . ?
C24 C6 C7 C25 114.0(4) . . . . ?
C24 C21 C22 C23 -178.4(5) . . . . ?
C25 C7 C8 O3 178.0(3) . . . . ?
C25 C7 C8 C9 -6.9(6) . . . . ?
C25 C26 C27 C28 31.4(7) . . . . ?
C26 N1 C9 C8 -16.4(5) . . . . ?
C26 N1 C9 C15 151.2(4) . . . . ?
C26 C25 C31 C30 67.3(6) . . . . ?
C26 C27 C28 C29 0.1(10) . . . . ?
C27 C28 C29 C30 3.1(12) . . . . ?
C28 C29 C30 C31 -7.8(12) . . . . ?
C29 C30 C31 C25 -24.6(9) . . . . ?
C31 C25 C26 N1 168.9(4) . . . . ?
C31 C25 C26 C27 -69.0(5) . . . . ?
C32 C10 C11 C12 -0.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_25
_database_code_depnum_ccdc_archive 'CCDC 2219806'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N O'
_chemical_formula_sum            'C26 H21 N O'
_chemical_formula_weight         363.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7659(11)
_cell_length_b                   13.1580(15)
_cell_length_c                   27.887(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.454(4)
_cell_angle_gamma                90
_cell_volume                     3884.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      27.472
_cell_measurement_theta_min      2.713
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1609 before and 0.0986 after correction.
The Ratio of minimum to maximum transmission is 0.6033.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            36992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      149.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5667
_reflns_number_total             8881
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.021
_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)+(0.0884P)²+0.3651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C16(H16), C33(H33), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48),
  C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40968(14) 0.22483(11) 0.38304(5) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.55897(14) 0.74825(10) 0.11713(6) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.6526(2) 0.43600(16) 0.29463(8) 0.0448(5) Uani 1 1 d . . . . .
N2 N 0.36217(18) 0.50736(15) 0.20783(7) 0.0367(5) Uani 1 1 d . . . . .
C1 C 0.2871(2) 0.58138(17) 0.39160(9) 0.0364(5) Uani 1 1 d . . . . .
H1 H 0.2493 0.6434 0.3989 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3119(2) 0.56424(17) 0.34516(9) 0.0353(5) Uani 1 1 d . . . . .
H2 H 0.2903 0.6144 0.3206 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3678(2) 0.47461(16) 0.33452(8) 0.0293(5) Uani 1 1 d . . . . .
H3 H 0.3845 0.4634 0.3026 0.035 Uiso 1 1 calc R U . . .
C4 C 0.39986(19) 0.40049(15) 0.37035(8) 0.0259(5) Uani 1 1 d . . . . .
C5 C 0.4561(2) 0.30270(16) 0.35908(7) 0.0269(5) Uani 1 1 d . . . . .
C6 C 0.4687(2) 0.12575(15) 0.38047(8) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.5539 0.1255 0.4019 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3835(2) 0.05241(16) 0.40002(8) 0.0313(5) Uani 1 1 d . . . . .
H7 H 0.2956 0.0559 0.3872 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4223(2) -0.01683(16) 0.43382(8) 0.0305(5) Uani 1 1 d . . . . .
H8 H 0.5096 -0.0166 0.4477 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3434(2) -0.09424(16) 0.45203(8) 0.0288(5) Uani 1 1 d . . . . .
C10 C 0.2125(2) -0.10086(17) 0.43648(8) 0.0335(5) Uani 1 1 d . . . . .
H10 H 0.1709 -0.0538 0.4131 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1434(2) -0.17474(17) 0.45466(8) 0.0337(5) Uani 1 1 d . . . . .
H11 H 0.0545 -0.1778 0.4439 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2020(2) -0.24455(17) 0.48838(9) 0.0356(5) Uani 1 1 d . . . . .
H12 H 0.1538 -0.2956 0.5007 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3177(2) 0.50800(18) 0.42724(9) 0.0361(5) Uani 1 1 d . . . . .
H13 H 0.3008 0.5197 0.4591 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3727(2) 0.41771(17) 0.41676(8) 0.0308(5) Uani 1 1 d . . . . .
H14 H 0.3922 0.3671 0.4413 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4825(2) 0.10498(16) 0.32821(8) 0.0321(5) Uani 1 1 d . . . . .
H15A H 0.3985 0.1078 0.3068 0.039 Uiso 1 1 calc R U . . .
H15B H 0.5175 0.0360 0.3258 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5699(2) 0.18324(16) 0.31120(8) 0.0300(5) Uani 1 1 d . . . . .
H16 H 0.6589 0.1663 0.3264 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5387(2) 0.28784(16) 0.32906(8) 0.0279(5) Uani 1 1 d . . . . .
C18 C 0.5987(2) 0.37277(17) 0.31039(8) 0.0313(5) Uani 1 1 d . . . . .
C19 C 0.55932(19) 0.18119(16) 0.25609(8) 0.0268(5) Uani 1 1 d . . . . .
C20 C 0.6356(2) 0.11803(16) 0.23440(8) 0.0300(5) Uani 1 1 d . . . . .
H20 H 0.6959 0.0760 0.2542 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6254(2) 0.11506(17) 0.18416(9) 0.0340(5) Uani 1 1 d . . . . .
H21 H 0.6786 0.0713 0.1699 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5385(2) 0.17514(17) 0.15497(8) 0.0350(5) Uani 1 1 d . . . . .
H22 H 0.5319 0.1733 0.1205 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4608(2) 0.23821(17) 0.17588(8) 0.0362(5) Uani 1 1 d . . . . .
H23 H 0.4007 0.2800 0.1558 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4703(2) 0.24066(17) 0.22598(8) 0.0336(5) Uani 1 1 d . . . . .
H24 H 0.4156 0.2834 0.2401 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4009(2) -0.16542(16) 0.48625(8) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.4896 -0.1627 0.4974 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3305(2) -0.23964(17) 0.50404(9) 0.0360(5) Uani 1 1 d . . . . .
H26 H 0.3711 -0.2875 0.5272 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7743(2) 1.19499(18) 0.01818(8) 0.0350(5) Uani 1 1 d . . . . .
H27 H 0.8045 1.2535 0.0040 0.042 Uiso 1 1 calc R U . . .
C28 C 0.8578(2) 1.12743(18) 0.04458(8) 0.0355(5) Uani 1 1 d . . . . .
H28 H 0.9461 1.1393 0.0485 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8138(2) 1.04220(18) 0.06550(8) 0.0329(5) Uani 1 1 d . . . . .
H29 H 0.8728 0.9962 0.0833 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6855(2) 1.02263(16) 0.06094(7) 0.0267(5) Uani 1 1 d . . . . .
C31 C 0.6405(2) 0.93289(16) 0.08430(7) 0.0282(5) Uani 1 1 d . . . . .
H31 H 0.6978 0.8779 0.0922 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5274(2) 0.92287(16) 0.09509(8) 0.0296(5) Uani 1 1 d . . . . .
H32 H 0.4701 0.9773 0.0858 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4789(2) 0.83543(16) 0.12032(8) 0.0288(5) Uani 1 1 d . . . . .
H33 H 0.3914 0.8190 0.1031 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4750(2) 0.85581(16) 0.17354(8) 0.0302(5) Uani 1 1 d . . . . .
H34A H 0.4278 0.9194 0.1766 0.036 Uiso 1 1 calc R U . . .
H34B H 0.5619 0.8642 0.1920 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4103(2) 0.76664(15) 0.19457(8) 0.0264(5) Uani 1 1 d . . . . .
H35 H 0.3172 0.7730 0.1829 0.032 Uiso 1 1 calc R U . . .
C36 C 0.43494(19) 0.76991(15) 0.24985(8) 0.0249(4) Uani 1 1 d . . . . .
C37 C 0.3574(2) 0.82874(15) 0.27337(8) 0.0280(5) Uani 1 1 d . . . . .
H37 H 0.2888 0.8647 0.2547 0.034 Uiso 1 1 calc R U . . .
C38 C 0.3786(2) 0.83575(16) 0.32370(8) 0.0307(5) Uani 1 1 d . . . . .
H38 H 0.3242 0.8758 0.3393 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4790(2) 0.78445(17) 0.35134(8) 0.0332(5) Uani 1 1 d . . . . .
H39 H 0.4940 0.7894 0.3859 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7199(2) 0.40570(19) 0.09757(10) 0.0434(6) Uani 1 1 d . . . . .
H40 H 0.7634 0.3486 0.0879 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6788(2) 0.48211(19) 0.06450(10) 0.0443(6) Uani 1 1 d . . . . .
H41 H 0.6936 0.4772 0.0320 0.053 Uiso 1 1 calc R U . . .
C42 C 0.6163(2) 0.56559(18) 0.07853(9) 0.0366(5) Uani 1 1 d . . . . .
H42 H 0.5891 0.6184 0.0558 0.044 Uiso 1 1 calc R U . . .
C43 C 0.5929(2) 0.57245(15) 0.12622(8) 0.0268(5) Uani 1 1 d . . . . .
C44 C 0.6346(2) 0.49487(16) 0.15899(9) 0.0312(5) Uani 1 1 d . . . . .
H44 H 0.6195 0.4988 0.1915 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6977(2) 0.41216(17) 0.14473(9) 0.0385(6) Uani 1 1 d . . . . .
H45 H 0.7259 0.3595 0.1674 0.046 Uiso 1 1 calc R U . . .
C46 C 0.5301(2) 0.66396(15) 0.14120(8) 0.0274(5) Uani 1 1 d . . . . .
C47 C 0.45364(19) 0.66804(15) 0.17457(7) 0.0255(4) Uani 1 1 d . . . . .
C48 C 0.6459(2) 1.17643(17) 0.01258(8) 0.0327(5) Uani 1 1 d . . . . .
H48 H 0.5877 1.2225 -0.0056 0.039 Uiso 1 1 calc R U . . .
C49 C 0.6013(2) 1.09114(16) 0.03333(8) 0.0290(5) Uani 1 1 d . . . . .
H49 H 0.5130 1.0789 0.0288 0.035 Uiso 1 1 calc R U . . .
C50 C 0.5573(2) 0.72599(16) 0.32835(8) 0.0321(5) Uani 1 1 d . . . . .
H50 H 0.6261 0.6904 0.3472 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5359(2) 0.71902(17) 0.27794(8) 0.0307(5) Uani 1 1 d . . . . .
H51 H 0.5906 0.6791 0.2624 0.037 Uiso 1 1 calc R U . . .
C52 C 0.4075(2) 0.57705(17) 0.19281(8) 0.0275(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.366(2) . ?
O1 C6 1.458(2) . ?
O2 C33 1.448(2) . ?
O2 C46 1.361(2) . ?
N1 C18 1.146(3) . ?
N2 C52 1.152(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(3) . ?
C1 C13 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C4 C5 1.480(3) . ?
C4 C14 1.396(3) . ?
C5 C17 1.341(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.501(3) . ?
C6 C15 1.516(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.323(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.474(3) . ?
C9 C10 1.400(3) . ?
C9 C25 1.399(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C26 1.374(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.522(3) . ?
C16 C19 1.520(3) . ?
C17 C18 1.435(3) . ?
C19 C20 1.382(3) . ?
C19 C24 1.394(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C27 C48 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 C31 1.472(3) . ?
C30 C49 1.405(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.313(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.492(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.516(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.534(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.517(3) . ?
C35 C47 1.519(3) . ?
C36 C37 1.387(3) . ?
C36 C51 1.391(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9500 . ?
C39 C50 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(4) . ?
C40 C45 1.381(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.401(3) . ?
C43 C44 1.389(3) . ?
C43 C46 1.478(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.350(3) . ?
C47 C52 1.425(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.386(3) . ?
C51 H51 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C6 116.44(16) . . ?
C46 O2 C33 115.04(16) . . ?
C2 C1 H1 120.1 . . ?
C13 C1 H1 120.1 . . ?
C13 C1 C2 119.8(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.91(19) . . ?
C3 C4 C14 119.0(2) . . ?
C14 C4 C5 120.02(19) . . ?
O1 C5 C4 110.38(17) . . ?
C17 C5 O1 122.57(19) . . ?
C17 C5 C4 127.03(19) . . ?
O1 C6 H6 109.6 . . ?
O1 C6 C7 104.86(17) . . ?
O1 C6 C15 109.15(17) . . ?
C7 C6 H6 109.6 . . ?
C7 C6 C15 113.97(18) . . ?
C15 C6 H6 109.6 . . ?
C6 C7 H7 117.7 . . ?
C8 C7 C6 124.6(2) . . ?
C8 C7 H7 117.7 . . ?
C7 C8 H8 116.8 . . ?
C7 C8 C9 126.5(2) . . ?
C9 C8 H8 116.8 . . ?
C10 C9 C8 123.1(2) . . ?
C25 C9 C8 119.1(2) . . ?
C25 C9 C10 117.8(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C26 C12 C11 119.6(2) . . ?
C26 C12 H12 120.2 . . ?
C1 C13 H13 119.9 . . ?
C1 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C4 C14 H14 119.8 . . ?
C13 C14 C4 120.3(2) . . ?
C13 C14 H14 119.8 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 C16 110.51(18) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16 108.3 . . ?
C17 C16 C15 108.84(17) . . ?
C17 C16 H16 108.3 . . ?
C19 C16 C15 111.38(17) . . ?
C19 C16 H16 108.3 . . ?
C19 C16 C17 111.49(17) . . ?
C5 C17 C16 123.16(19) . . ?
C5 C17 C18 120.4(2) . . ?
C18 C17 C16 116.39(18) . . ?
N1 C18 C17 175.3(3) . . ?
C20 C19 C16 120.75(19) . . ?
C20 C19 C24 118.1(2) . . ?
C24 C19 C16 121.07(19) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C9 C25 H25 119.5 . . ?
C26 C25 C9 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
C12 C26 C25 120.3(2) . . ?
C12 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C48 119.2(2) . . ?
C48 C27 H27 120.4 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 120.67(19) . . ?
C29 C30 C49 117.6(2) . . ?
C49 C30 C31 121.71(19) . . ?
C30 C31 H31 117.4 . . ?
C32 C31 C30 125.13(19) . . ?
C32 C31 H31 117.4 . . ?
C31 C32 H32 116.4 . . ?
C31 C32 C33 127.19(19) . . ?
C33 C32 H32 116.4 . . ?
O2 C33 C32 108.58(17) . . ?
O2 C33 H33 108.6 . . ?
O2 C33 C34 108.85(17) . . ?
C32 C33 H33 108.6 . . ?
C32 C33 C34 113.55(18) . . ?
C34 C33 H33 108.6 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C33 C34 C35 109.51(17) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C34 C35 H35 108.0 . . ?
C36 C35 C34 111.05(17) . . ?
C36 C35 H35 108.0 . . ?
C36 C35 C47 112.88(17) . . ?
C47 C35 C34 108.79(16) . . ?
C47 C35 H35 108.0 . . ?
C37 C36 C35 119.15(18) . . ?
C37 C36 C51 118.6(2) . . ?
C51 C36 C35 122.24(18) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 120.9(2) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.2 . . ?
C50 C39 C38 119.6(2) . . ?
C50 C39 H39 120.2 . . ?
C41 C40 H40 120.0 . . ?
C45 C40 H40 120.0 . . ?
C45 C40 C41 120.1(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C46 119.43(19) . . ?
C44 C43 C42 119.0(2) . . ?
C44 C43 C46 121.49(19) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
O2 C46 C43 111.53(18) . . ?
C47 C46 O2 121.99(19) . . ?
C47 C46 C43 126.48(19) . . ?
C46 C47 C35 123.59(18) . . ?
C46 C47 C52 120.55(19) . . ?
C52 C47 C35 115.87(18) . . ?
C27 C48 H48 119.7 . . ?
C27 C48 C49 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C30 C49 H49 119.7 . . ?
C48 C49 C30 120.7(2) . . ?
C48 C49 H49 119.7 . . ?
C39 C50 H50 119.9 . . ?
C39 C50 C51 120.3(2) . . ?
C51 C50 H50 119.9 . . ?
C36 C51 H51 119.7 . . ?
C50 C51 C36 120.6(2) . . ?
C50 C51 H51 119.7 . . ?
N2 C52 C47 175.0(2) . . ?

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
O1 C5 C17 C16 11.9(3) . . . . ?
O1 C5 C17 C18 -170.82(19) . . . . ?
O1 C6 C7 C8 -130.7(2) . . . . ?
O1 C6 C15 C16 62.8(2) . . . . ?
O2 C33 C34 C35 -65.2(2) . . . . ?
O2 C46 C47 C35 -10.4(3) . . . . ?
O2 C46 C47 C52 168.95(18) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C13 C14 C4 1.1(3) . . . . ?
C2 C1 C13 C14 0.0(4) . . . . ?
C2 C3 C4 C5 178.03(19) . . . . ?
C2 C3 C4 C14 1.0(3) . . . . ?
C3 C4 C5 O1 -141.71(19) . . . . ?
C3 C4 C5 C17 36.7(3) . . . . ?
C3 C4 C14 C13 -1.5(3) . . . . ?
C4 C5 C17 C16 -166.42(19) . . . . ?
C4 C5 C17 C18 10.9(3) . . . . ?
C5 O1 C6 C7 -168.35(17) . . . . ?
C5 O1 C6 C15 -45.9(2) . . . . ?
C5 C4 C14 C13 -178.6(2) . . . . ?
C6 O1 C5 C4 -172.28(17) . . . . ?
C6 O1 C5 C17 9.2(3) . . . . ?
C6 C7 C8 C9 -176.1(2) . . . . ?
C6 C15 C16 C17 -42.2(2) . . . . ?
C6 C15 C16 C19 -165.51(18) . . . . ?
C7 C6 C15 C16 179.67(18) . . . . ?
C7 C8 C9 C10 -2.9(3) . . . . ?
C7 C8 C9 C25 176.7(2) . . . . ?
C8 C9 C10 C11 179.9(2) . . . . ?
C8 C9 C25 C26 -179.6(2) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C9 C25 C26 C12 -0.2(3) . . . . ?
C10 C9 C25 C26 0.0(3) . . . . ?
C10 C11 C12 C26 0.3(3) . . . . ?
C11 C12 C26 C25 0.0(4) . . . . ?
C13 C1 C2 C3 -0.5(4) . . . . ?
C14 C4 C5 O1 35.3(3) . . . . ?
C14 C4 C5 C17 -146.3(2) . . . . ?
C15 C6 C7 C8 110.0(3) . . . . ?
C15 C16 C17 C5 6.3(3) . . . . ?
C15 C16 C17 C18 -171.09(19) . . . . ?
C15 C16 C19 C20 -89.5(2) . . . . ?
C15 C16 C19 C24 88.8(2) . . . . ?
C16 C19 C20 C21 179.3(2) . . . . ?
C16 C19 C24 C23 -179.7(2) . . . . ?
C17 C16 C19 C20 148.8(2) . . . . ?
C17 C16 C19 C24 -33.0(3) . . . . ?
C19 C16 C17 C5 129.6(2) . . . . ?
C19 C16 C17 C18 -47.8(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 C23 -1.5(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C19 1.0(4) . . . . ?
C24 C19 C20 C21 1.0(3) . . . . ?
C25 C9 C10 C11 0.4(3) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C27 C48 C49 C30 0.8(3) . . . . ?
C28 C27 C48 C49 0.2(3) . . . . ?
C28 C29 C30 C31 -178.7(2) . . . . ?
C28 C29 C30 C49 1.5(3) . . . . ?
C29 C30 C31 C32 158.2(2) . . . . ?
C29 C30 C49 C48 -1.6(3) . . . . ?
C30 C31 C32 C33 -177.6(2) . . . . ?
C31 C30 C49 C48 178.53(19) . . . . ?
C31 C32 C33 O2 -18.8(3) . . . . ?
C31 C32 C33 C34 102.4(3) . . . . ?
C32 C33 C34 C35 173.71(17) . . . . ?
C33 O2 C46 C43 165.51(18) . . . . ?
C33 O2 C46 C47 -14.9(3) . . . . ?
C33 C34 C35 C36 164.87(17) . . . . ?
C33 C34 C35 C47 40.0(2) . . . . ?
C34 C35 C36 C37 85.3(2) . . . . ?
C34 C35 C36 C51 -92.2(2) . . . . ?
C34 C35 C47 C46 -4.1(3) . . . . ?
C34 C35 C47 C52 176.58(18) . . . . ?
C35 C36 C37 C38 -178.40(19) . . . . ?
C35 C36 C51 C50 178.3(2) . . . . ?
C36 C35 C47 C46 -127.8(2) . . . . ?
C36 C35 C47 C52 52.8(2) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
C37 C36 C51 C50 0.9(3) . . . . ?
C37 C38 C39 C50 -0.3(3) . . . . ?
C38 C39 C50 C51 0.3(3) . . . . ?
C39 C50 C51 C36 -0.6(3) . . . . ?
C40 C41 C42 C43 -0.8(4) . . . . ?
C41 C40 C45 C44 0.0(4) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C41 C42 C43 C46 177.8(2) . . . . ?
C42 C43 C44 C45 -0.2(3) . . . . ?
C42 C43 C46 O2 -31.3(3) . . . . ?
C42 C43 C46 C47 149.2(2) . . . . ?
C43 C44 C45 C40 -0.1(4) . . . . ?
C43 C46 C47 C35 169.09(19) . . . . ?
C43 C46 C47 C52 -11.6(3) . . . . ?
C44 C43 C46 O2 145.8(2) . . . . ?
C44 C43 C46 C47 -33.7(3) . . . . ?
C45 C40 C41 C42 0.5(4) . . . . ?
C46 O2 C33 C32 176.33(17) . . . . ?
C46 O2 C33 C34 52.3(2) . . . . ?
C46 C43 C44 C45 -177.3(2) . . . . ?
C47 C35 C36 C37 -152.27(19) . . . . ?
C47 C35 C36 C51 30.3(3) . . . . ?
C48 C27 C28 C29 -0.3(3) . . . . ?
C49 C30 C31 C32 -22.0(3) . . . . ?
C51 C36 C37 C38 -0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_21
_database_code_depnum_ccdc_archive 'CCDC 2219805'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H28 I N O4 S'
_chemical_formula_sum            'C33 H28 I N O4 S'
_chemical_formula_weight         661.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.0840(12)
_cell_length_b                   11.2741(10)
_cell_length_c                   27.234(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3403.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      27.161
_cell_measurement_theta_min      2.369
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.8357.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51913
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_temperature      161.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6337
_reflns_number_total             7778
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 2418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.653
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.653
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1024
_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 Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C14(H14), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C3(H3), C32(H32), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.08389(3) 0.19401(3) 0.74911(2) 0.03822(12) Uani 1 1 d . . . . .
S1 S 0.43427(11) 0.36547(11) 0.74843(5) 0.0293(3) Uani 1 1 d . . . . .
O1 O 0.3988(3) 0.4818(4) 0.76277(12) 0.0366(10) Uani 1 1 d . . . . .
O2 O 0.4403(4) 0.2726(4) 0.78446(13) 0.0372(10) Uani 1 1 d . . . . .
O3 O 0.2538(4) 0.0095(3) 0.62738(13) 0.0318(9) Uani 1 1 d . . . . .
O4 O 0.3090(4) 0.4316(3) 0.58338(13) 0.0337(9) Uani 1 1 d . . . . .
C31 C 0.5748(5) 0.3779(5) 0.71861(18) 0.0283(12) Uani 1 1 d . . . . .
N2 N 0.3335(4) 0.3214(4) 0.70694(14) 0.0251(10) Uani 1 1 d . . . . .
C30 C 0.6056(5) 0.4850(5) 0.69579(19) 0.0324(13) Uani 1 1 d . . . . .
H30 H 0.5512 0.5501 0.6963 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4030(5) 0.1545(5) 0.65134(18) 0.0266(12) Uani 1 1 d . . . . .
H4 H 0.4899 0.1631 0.6605 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3758(5) 0.0253(5) 0.6417(2) 0.0321(13) Uani 1 1 d . . . . .
H5A H 0.4295 -0.0045 0.6154 0.038 Uiso 1 1 calc R U . . .
H5B H 0.3919 -0.0214 0.6717 0.038 Uiso 1 1 calc R U . . .
C1 C 0.9155(6) 0.4104(8) 0.6450(3) 0.062(2) Uani 1 1 d . . . . .
H1A H 0.9659 0.4679 0.6626 0.093 Uiso 1 1 calc R U . . .
H1B H 0.9023 0.4380 0.6113 0.093 Uiso 1 1 calc R U . . .
H1C H 0.9561 0.3332 0.6444 0.093 Uiso 1 1 calc R U . . .
C2 C 0.7951(6) 0.3984(6) 0.6710(2) 0.0421(15) Uani 1 1 d . . . . .
C3 C 0.7611(6) 0.2916(6) 0.6925(2) 0.0434(15) Uani 1 1 d . . . . .
H3 H 0.8134 0.2251 0.6904 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6513(5) 0.2811(5) 0.7170(2) 0.0367(14) Uani 1 1 d . . . . .
H32 H 0.6293 0.2086 0.7323 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3195(5) 0.3945(5) 0.66463(18) 0.0252(11) Uani 1 1 d . . . . .
C6 C 0.3421(5) 0.3513(5) 0.61895(17) 0.0255(12) Uani 1 1 d . . . . .
C7 C 0.3770(5) 0.2293(5) 0.60414(19) 0.0273(12) Uani 1 1 d . . . . .
H7 H 0.3063 0.1927 0.5870 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4833(5) 0.2255(5) 0.56919(19) 0.0309(13) Uani 1 1 d . . . . .
C9 C 0.5811(5) 0.2965(5) 0.5760(2) 0.0394(14) Uani 1 1 d . . . . .
H9 H 0.5816 0.3516 0.6024 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6802(7) 0.2896(7) 0.5450(2) 0.0510(18) Uani 1 1 d . . . . .
H10 H 0.7487 0.3384 0.5505 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6786(7) 0.2111(7) 0.5059(2) 0.0500(18) Uani 1 1 d . . . . .
H11 H 0.7461 0.2064 0.4846 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7155(6) 0.4951(6) 0.6726(2) 0.0384(15) Uani 1 1 d . . . . .
H12 H 0.7376 0.5680 0.6576 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3236(5) 0.1920(5) 0.69515(18) 0.0263(11) Uani 1 1 d . . . . .
H13 H 0.3486 0.1454 0.7247 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1705(5) 0.0373(5) 0.6659(2) 0.0318(13) Uani 1 1 d . . . . .
H14 H 0.1800 -0.0200 0.6936 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0465(6) 0.0255(5) 0.6436(2) 0.0348(14) Uani 1 1 d . . . . .
C16 C -0.0479(6) -0.0277(6) 0.6691(3) 0.0482(17) Uani 1 1 d . . . . .
H16 H -0.0345 -0.0605 0.7008 0.058 Uiso 1 1 calc R U . . .
C17 C -0.1616(7) -0.0323(7) 0.6479(3) 0.059(2) Uani 1 1 d . . . . .
H17 H -0.2257 -0.0699 0.6651 0.071 Uiso 1 1 calc R U . . .
C18 C -0.1834(7) 0.0166(8) 0.6024(3) 0.064(2) Uani 1 1 d . . . . .
H18 H -0.2623 0.0154 0.5888 0.076 Uiso 1 1 calc R U . . .
C19 C -0.0916(7) 0.0659(7) 0.5776(3) 0.060(2) Uani 1 1 d . . . . .
H19 H -0.1059 0.0978 0.5458 0.073 Uiso 1 1 calc R U . . .
C20 C 0.0240(6) 0.0712(6) 0.5973(2) 0.0446(16) Uani 1 1 d . . . . .
H20 H 0.0877 0.1064 0.5790 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1923(5) 0.1649(5) 0.68404(18) 0.0269(12) Uani 1 1 d . . . . .
H21 H 0.1643 0.2210 0.6580 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2682(5) 0.5099(5) 0.65939(18) 0.0272(12) Uani 1 1 d . . . . .
C23 C 0.2643(6) 0.5290(5) 0.6082(2) 0.0344(13) Uani 1 1 d . . . . .
C24 C 0.2193(7) 0.6302(6) 0.5861(2) 0.0485(17) Uani 1 1 d . . . . .
H24 H 0.2180 0.6395 0.5514 0.058 Uiso 1 1 calc R U . . .
C25 C 0.1763(7) 0.7167(6) 0.6175(2) 0.0493(17) Uani 1 1 d . . . . .
H25 H 0.1457 0.7887 0.6043 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1773(6) 0.6999(6) 0.6688(2) 0.0410(14) Uani 1 1 d . . . . .
H26 H 0.1469 0.7609 0.6894 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2207(5) 0.5982(5) 0.6896(2) 0.0323(13) Uani 1 1 d . . . . .
H27 H 0.2186 0.5879 0.7242 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5822(7) 0.1417(7) 0.4981(2) 0.0475(17) Uani 1 1 d . . . . .
H28 H 0.5821 0.0877 0.4714 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4815(6) 0.1485(6) 0.5292(2) 0.0382(14) Uani 1 1 d . . . . .
H29 H 0.4125 0.1009 0.5230 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C21 2.166(5) . ?
S1 O1 1.424(4) . ?
S1 O2 1.437(4) . ?
S1 C31 1.762(6) . ?
S1 N2 1.665(4) . ?
O3 C5 1.419(7) . ?
O3 C14 1.432(6) . ?
O4 C6 1.376(6) . ?
O4 C23 1.382(7) . ?
C31 C30 1.400(8) . ?
C31 C32 1.382(8) . ?
N2 C33 1.426(6) . ?
N2 C13 1.497(7) . ?
C30 H30 0.9500 . ?
C30 C12 1.377(8) . ?
C4 H4 1.0000 . ?
C4 C5 1.511(8) . ?
C4 C7 1.564(7) . ?
C4 C13 1.542(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.516(9) . ?
C2 C3 1.391(9) . ?
C2 C12 1.402(9) . ?
C3 H3 0.9500 . ?
C3 C32 1.394(8) . ?
C32 H32 0.9500 . ?
C33 C6 1.359(7) . ?
C33 C22 1.427(8) . ?
C6 C7 1.485(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.516(8) . ?
C8 C9 1.360(8) . ?
C8 C29 1.393(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9500 . ?
C11 C28 1.341(10) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C21 1.518(8) . ?
C14 H14 1.0000 . ?
C14 C15 1.508(8) . ?
C14 C21 1.541(7) . ?
C15 C16 1.392(9) . ?
C15 C20 1.383(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.342(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(9) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C22 C23 1.410(7) . ?
C22 C27 1.394(7) . ?
C23 C24 1.384(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.402(9) . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.8(2) . . ?
O1 S1 C31 107.3(2) . . ?
O1 S1 N2 106.0(2) . . ?
O2 S1 C31 109.4(2) . . ?
O2 S1 N2 106.1(2) . . ?
N2 S1 C31 107.7(2) . . ?
C5 O3 C14 112.7(4) . . ?
C23 O4 C6 105.9(4) . . ?
C30 C31 S1 119.2(4) . . ?
C32 C31 S1 119.6(4) . . ?
C32 C31 C30 121.1(5) . . ?
C33 N2 S1 116.7(4) . . ?
C33 N2 C13 112.5(4) . . ?
C13 N2 S1 119.0(3) . . ?
C31 C30 H30 120.3 . . ?
C12 C30 C31 119.4(6) . . ?
C12 C30 H30 120.3 . . ?
C5 C4 H4 109.3 . . ?
C5 C4 C7 109.9(4) . . ?
C5 C4 C13 106.6(4) . . ?
C7 C4 H4 109.3 . . ?
C13 C4 H4 109.3 . . ?
C13 C4 C7 112.5(4) . . ?
O3 C5 C4 111.0(4) . . ?
O3 C5 H5A 109.4 . . ?
O3 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 C12 119.3(6) . . ?
C12 C2 C1 119.9(6) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C32 120.8(6) . . ?
C32 C3 H3 119.6 . . ?
C31 C32 C3 118.9(6) . . ?
C31 C32 H32 120.5 . . ?
C3 C32 H32 120.5 . . ?
N2 C33 C22 130.7(5) . . ?
C6 C33 N2 120.8(5) . . ?
C6 C33 C22 108.0(4) . . ?
O4 C6 C7 119.2(4) . . ?
C33 C6 O4 111.0(5) . . ?
C33 C6 C7 129.0(5) . . ?
C4 C7 H7 107.8 . . ?
C6 C7 C4 108.9(4) . . ?
C6 C7 H7 107.8 . . ?
C6 C7 C8 113.5(5) . . ?
C8 C7 C4 110.9(4) . . ?
C8 C7 H7 107.8 . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 C29 119.0(5) . . ?
C29 C8 C7 119.8(5) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C28 C11 C10 120.4(6) . . ?
C28 C11 H11 119.8 . . ?
C30 C12 C2 120.4(6) . . ?
C30 C12 H12 119.8 . . ?
C2 C12 H12 119.8 . . ?
N2 C13 C4 113.1(4) . . ?
N2 C13 H13 108.7 . . ?
N2 C13 C21 108.0(4) . . ?
C4 C13 H13 108.7 . . ?
C21 C13 C4 109.7(4) . . ?
C21 C13 H13 108.7 . . ?
O3 C14 H14 110.1 . . ?
O3 C14 C15 105.9(4) . . ?
O3 C14 C21 109.8(4) . . ?
C15 C14 H14 110.1 . . ?
C15 C14 C21 110.8(5) . . ?
C21 C14 H14 110.1 . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 C20 118.7(6) . . ?
C20 C15 C14 119.8(5) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(7) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(7) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(7) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 120.2(6) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
I1 C21 H21 108.2 . . ?
C13 C21 I1 109.8(3) . . ?
C13 C21 C14 113.7(4) . . ?
C13 C21 H21 108.2 . . ?
C14 C21 I1 108.5(4) . . ?
C14 C21 H21 108.2 . . ?
C23 C22 C33 104.5(4) . . ?
C27 C22 C33 138.0(5) . . ?
C27 C22 C23 117.5(5) . . ?
O4 C23 C22 110.6(5) . . ?
C24 C23 O4 124.8(5) . . ?
C24 C23 C22 124.6(5) . . ?
C23 C24 H24 122.1 . . ?
C23 C24 C25 115.9(6) . . ?
C25 C24 H24 122.1 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(6) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 120.4 . . ?
C26 C27 C22 119.2(5) . . ?
C26 C27 H27 120.4 . . ?
C11 C28 H28 119.8 . . ?
C11 C28 C29 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C8 C29 H29 120.2 . . ?
C28 C29 C8 119.6(6) . . ?
C28 C29 H29 120.2 . . ?

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 C31 C30 C12 179.8(4) . . . . ?
S1 C31 C32 C3 178.8(4) . . . . ?
S1 N2 C33 C6 119.2(5) . . . . ?
S1 N2 C33 C22 -70.1(7) . . . . ?
S1 N2 C13 C4 -92.5(5) . . . . ?
S1 N2 C13 C21 145.9(3) . . . . ?
O1 S1 C31 C30 -25.7(5) . . . . ?
O1 S1 C31 C32 156.0(4) . . . . ?
O1 S1 N2 C33 57.2(4) . . . . ?
O1 S1 N2 C13 -162.6(4) . . . . ?
O2 S1 C31 C30 -157.1(4) . . . . ?
O2 S1 C31 C32 24.6(5) . . . . ?
O2 S1 N2 C33 -174.4(4) . . . . ?
O2 S1 N2 C13 -34.2(4) . . . . ?
O3 C14 C15 C16 138.4(6) . . . . ?
O3 C14 C15 C20 -43.6(7) . . . . ?
O3 C14 C21 I1 -171.5(3) . . . . ?
O3 C14 C21 C13 -49.0(6) . . . . ?
O4 C6 C7 C4 -176.7(5) . . . . ?
O4 C6 C7 C8 59.1(7) . . . . ?
O4 C23 C24 C25 178.6(6) . . . . ?
C31 S1 N2 C33 -57.4(4) . . . . ?
C31 S1 N2 C13 82.8(4) . . . . ?
C31 C30 C12 C2 1.2(8) . . . . ?
N2 S1 C31 C30 88.0(4) . . . . ?
N2 S1 C31 C32 -90.2(4) . . . . ?
N2 C33 C6 O4 172.7(5) . . . . ?
N2 C33 C6 C7 3.1(9) . . . . ?
N2 C33 C22 C23 -172.0(6) . . . . ?
N2 C33 C22 C27 4.8(12) . . . . ?
N2 C13 C21 I1 -64.4(4) . . . . ?
N2 C13 C21 C14 173.9(4) . . . . ?
C30 C31 C32 C3 0.6(8) . . . . ?
C4 C7 C8 C9 -80.9(7) . . . . ?
C4 C7 C8 C29 99.4(6) . . . . ?
C4 C13 C21 I1 172.0(3) . . . . ?
C4 C13 C21 C14 50.2(6) . . . . ?
C5 O3 C14 C15 175.6(4) . . . . ?
C5 O3 C14 C21 56.0(5) . . . . ?
C5 C4 C7 C6 151.1(5) . . . . ?
C5 C4 C7 C8 -83.3(6) . . . . ?
C5 C4 C13 N2 -175.7(4) . . . . ?
C5 C4 C13 C21 -55.1(5) . . . . ?
C1 C2 C3 C32 179.0(6) . . . . ?
C1 C2 C12 C30 179.6(6) . . . . ?
C2 C3 C32 C31 1.5(8) . . . . ?
C3 C2 C12 C30 0.9(9) . . . . ?
C32 C31 C30 C12 -2.0(8) . . . . ?
C33 N2 C13 C4 49.3(6) . . . . ?
C33 N2 C13 C21 -72.3(5) . . . . ?
C33 C6 C7 C4 -7.9(8) . . . . ?
C33 C6 C7 C8 -132.0(6) . . . . ?
C33 C22 C23 O4 0.5(7) . . . . ?
C33 C22 C23 C24 179.1(6) . . . . ?
C33 C22 C27 C26 -178.9(6) . . . . ?
C6 O4 C23 C22 -0.5(6) . . . . ?
C6 O4 C23 C24 -179.1(6) . . . . ?
C6 C33 C22 C23 -0.4(6) . . . . ?
C6 C33 C22 C27 176.4(7) . . . . ?
C6 C7 C8 C9 42.2(7) . . . . ?
C6 C7 C8 C29 -137.6(5) . . . . ?
C7 C4 C5 O3 -58.7(6) . . . . ?
C7 C4 C13 N2 -55.2(6) . . . . ?
C7 C4 C13 C21 65.4(6) . . . . ?
C7 C8 C9 C10 177.6(6) . . . . ?
C7 C8 C29 C28 -177.4(5) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
C9 C8 C29 C28 2.9(9) . . . . ?
C9 C10 C11 C28 -0.2(11) . . . . ?
C10 C11 C28 C29 0.5(11) . . . . ?
C11 C28 C29 C8 -1.8(10) . . . . ?
C12 C2 C3 C32 -2.3(9) . . . . ?
C13 N2 C33 C6 -23.5(7) . . . . ?
C13 N2 C33 C22 147.1(6) . . . . ?
C13 C4 C5 O3 63.5(6) . . . . ?
C13 C4 C7 C6 32.5(6) . . . . ?
C13 C4 C7 C8 158.1(4) . . . . ?
C14 O3 C5 C4 -66.1(6) . . . . ?
C14 C15 C16 C17 177.4(6) . . . . ?
C14 C15 C20 C19 -176.8(6) . . . . ?
C15 C14 C21 I1 71.9(5) . . . . ?
C15 C14 C21 C13 -165.6(5) . . . . ?
C15 C16 C17 C18 -1.1(11) . . . . ?
C16 C15 C20 C19 1.3(10) . . . . ?
C16 C17 C18 C19 2.3(12) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
C18 C19 C20 C15 -0.2(12) . . . . ?
C20 C15 C16 C17 -0.6(10) . . . . ?
C21 C14 C15 C16 -102.6(6) . . . . ?
C21 C14 C15 C20 75.4(7) . . . . ?
C22 C33 C6 O4 0.1(6) . . . . ?
C22 C33 C6 C7 -169.5(5) . . . . ?
C22 C23 C24 C25 0.2(11) . . . . ?
C23 O4 C6 C33 0.2(6) . . . . ?
C23 O4 C6 C7 171.0(5) . . . . ?
C23 C22 C27 C26 -2.4(9) . . . . ?
C23 C24 C25 C26 -1.1(11) . . . . ?
C24 C25 C26 C27 0.2(11) . . . . ?
C25 C26 C27 C22 1.6(10) . . . . ?
C27 C22 C23 O4 -177.0(5) . . . . ?
C27 C22 C23 C24 1.6(10) . . . . ?
C29 C8 C9 C10 -2.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 2050825'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_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         'C28 H25 N O3 S'
_chemical_formula_sum            'C28 H25 N O3 S'
_chemical_formula_weight         455.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.6139(7)
_cell_length_b                   13.4764(10)
_cell_length_c                   14.9925(10)
_cell_angle_alpha                92.051(3)
_cell_angle_beta                 93.362(3)
_cell_angle_gamma                94.406(3)
_cell_volume                     2333.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    290
_cell_measurement_theta_max      20.565
_cell_measurement_theta_min      2.414
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0658 after correction. The Ratio of minimum to maximum transmission is 0.9291. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_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    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            85300
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      290.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5467
_reflns_number_total             10757
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.165
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.043
_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     597
_refine_ls_number_reflns         10757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0603
_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)+(0.0288P)²+0.8674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1605
_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 Ternary CH refined with riding coordinates:
 C00A(H00A), C00F(H00F), C00L(H00L), C00N(H00N), C00X(H00X), C00Y(H00Y)
2.b Secondary CH2 refined with riding coordinates:
 C014(H01J,H01K), C01B(H01M,H01O), C01C(H01A,H01B), C01I(H01C,H01D)
2.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01L), C01D(H01P),
 C01F(H01Q), C01G(H01G), C01H(H01H), C01J(H01T), C01K(H01U), C01L(H01V),
 C01M(H01W), C01N(H01N), C01O(H01X), C01P(H01Y), C01R(H01R), C01S(H01S)
2.d Idealised Me refined as rotating group:
 C01T(H01E,H01F,H01I), C01U(H01Z,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.23586(6) 0.13437(6) 0.78884(5) 0.0567(2) Uani 1 1 d . . . . .
S002 S 0.25849(8) 0.76593(7) 0.40998(6) 0.0785(3) Uani 1 1 d . . . . .
O003 O 0.07335(16) 0.53937(14) 0.61053(12) 0.0585(5) Uani 1 1 d . . . . .
O004 O 0.43241(16) 0.09080(14) 1.07411(12) 0.0590(5) Uani 1 1 d . . . . .
O005 O 0.21053(17) 0.20902(16) 0.72721(13) 0.0698(6) Uani 1 1 d . . . . .
O006 O 0.14415(16) 0.07689(17) 0.82706(13) 0.0746(6) Uani 1 1 d . . . . .
N007 N 0.31321(17) 0.19316(16) 0.87377(13) 0.0499(5) Uani 1 1 d . . . . .
N008 N 0.1891(2) 0.75573(18) 0.50275(16) 0.0638(6) Uani 1 1 d . . . . .
C009 C 0.3315(2) 0.14431(19) 0.95547(17) 0.0479(6) Uani 1 1 d . . . . .
C00A C 0.5519(2) 0.1656(2) 0.96061(18) 0.0527(7) Uani 1 1 d . . . . .
H00A H 0.5918 0.1047 0.9522 0.063 Uiso 1 1 calc R . . . .
O00B O 0.3543(2) 0.7063(2) 0.41830(17) 0.1052(9) Uani 1 1 d . . . . .
O00C O 0.2775(2) 0.87017(19) 0.39721(19) 0.1103(9) Uani 1 1 d . . . . .
C00D C 0.2481(2) 0.1081(2) 1.01776(17) 0.0518(7) Uani 1 1 d . . . . .
C00E C -0.1147(2) 0.67031(19) 0.63317(18) 0.0512(7) Uani 1 1 d . . . . .
C00F C 0.4179(2) 0.2553(2) 0.84921(17) 0.0534(7) Uani 1 1 d . . . . .
H00F H 0.4083 0.2627 0.7845 0.064 Uiso 1 1 calc R . . . .
C00G C 0.4373(2) 0.13342(19) 0.99194(17) 0.0497(6) Uani 1 1 d . . . . .
C00H C 0.0679(2) 0.6265(2) 0.56565(17) 0.0529(7) Uani 1 1 d . . . . .
C00I C 0.3159(3) 0.0752(2) 1.08831(18) 0.0554(7) Uani 1 1 d . . . . .
C00J C 0.3244(2) 0.0530(2) 0.73760(17) 0.0504(7) Uani 1 1 d . . . . .
C00K C 0.1883(2) 0.5191(2) 0.61398(18) 0.0563(7) Uani 1 1 d . . . . .
C00L C 0.5311(2) 0.2066(2) 0.86541(18) 0.0556(7) Uani 1 1 d . . . . .
H00L H 0.5272 0.1487 0.8235 0.067 Uiso 1 1 calc R . . . .
C00M C 0.1730(2) 0.6619(2) 0.54267(18) 0.0551(7) Uani 1 1 d . . . . .
C00N C -0.0465(2) 0.6655(2) 0.54977(18) 0.0548(7) Uani 1 1 d . . . . .
H00N H -0.0908 0.6159 0.5093 0.066 Uiso 1 1 calc R . . . .
C00O C 0.6259(2) 0.2301(2) 1.03100(19) 0.0563(7) Uani 1 1 d . . . . .
C00P C 0.2549(2) 0.5929(2) 0.57367(18) 0.0562(7) Uani 1 1 d . . . . .
C00Q C 0.4219(3) 0.3585(2) 0.89065(19) 0.0627(8) Uani 1 1 d . . . . .
H00Q H 0.3543 0.3828 0.9098 0.075 Uiso 1 1 calc R . . . .
C00R C 0.3825(3) 0.0823(2) 0.66453(18) 0.0609(7) Uani 1 1 d . . . . .
H00R H 0.3725 0.1442 0.6410 0.073 Uiso 1 1 calc R . . . .
C00S C -0.0635(2) 0.6998(2) 0.71685(19) 0.0575(7) Uani 1 1 d . . . . .
H00S H 0.0156 0.7175 0.7230 0.069 Uiso 1 1 calc R . . . .
C00T C 0.1650(3) 0.7146(2) 0.3219(2) 0.0634(8) Uani 1 1 d . . . . .
C00U C 0.1002(3) 0.8792(2) 0.5953(2) 0.0684(8) Uani 1 1 d . . . . .
H00U H 0.1730 0.8916 0.6245 0.082 Uiso 1 1 calc R . . . .
C00V C 0.1286(3) 0.1003(2) 1.0232(2) 0.0631(8) Uani 1 1 d . . . . .
H00V H 0.0803 0.1221 0.9776 0.076 Uiso 1 1 calc R . . . .
C00W C 0.5798(3) 0.2967(2) 1.08871(19) 0.0631(8) Uani 1 1 d . . . . .
H00W H 0.5006 0.3033 1.0852 0.076 Uiso 1 1 calc R . . . .
C00X C -0.0300(2) 0.7609(2) 0.49444(19) 0.0607(8) Uani 1 1 d . . . . .
H00X H -0.0366 0.7381 0.4314 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.0887(2) 0.8180(2) 0.5098(2) 0.0612(8) Uani 1 1 d . . . . .
H00Y H 0.0943 0.8653 0.4618 0.073 Uiso 1 1 calc R . . . .
C00Z C 0.3737(3) 0.5820(3) 0.5723(2) 0.0704(8) Uani 1 1 d . . . . .
H00Z H 0.4226 0.6303 0.5478 0.084 Uiso 1 1 calc R . . . .
C010 C -0.2318(2) 0.6417(2) 0.6276(2) 0.0660(8) Uani 1 1 d . . . . .
H010 H -0.2680 0.6198 0.5727 0.079 Uiso 1 1 calc R . . . .
C011 C 0.5203(3) 0.4155(2) 0.9003(2) 0.0749(9) Uani 1 1 d . . . . .
H011 H 0.5172 0.4806 0.9221 0.090 Uiso 1 1 calc R . . . .
C012 C 0.2302(3) 0.4367(2) 0.6515(2) 0.0712(9) Uani 1 1 d . . . . .
H012 H 0.1825 0.3897 0.6787 0.085 Uiso 1 1 calc R . . . .
C013 C -0.1282(3) 0.7032(2) 0.7909(2) 0.0697(8) Uani 1 1 d . . . . .
H013 H -0.0928 0.7246 0.8463 0.084 Uiso 1 1 calc R . . . .
C014 C -0.1213(3) 0.8356(3) 0.5049(2) 0.0723(9) Uani 1 1 d . . . . .
H01J H -0.1972 0.7997 0.4989 0.087 Uiso 1 1 calc R . . . .
H01K H -0.1167 0.8812 0.4564 0.087 Uiso 1 1 calc R . . . .
C015 C 0.2724(3) 0.0332(2) 1.1630(2) 0.0721(9) Uani 1 1 d . . . . .
H015 H 0.3201 0.0110 1.2090 0.087 Uiso 1 1 calc R . . . .
C016 C 0.1535(3) 0.0260(2) 1.1652(2) 0.0769(10) Uani 1 1 d . . . . .
H016 H 0.1197 -0.0024 1.2139 0.092 Uiso 1 1 calc R . . . .
C017 C 0.4558(3) 0.0196(3) 0.6261(2) 0.0734(9) Uani 1 1 d . . . . .
H017 H 0.4963 0.0405 0.5776 0.088 Uiso 1 1 calc R . . . .
C018 C 0.0838(3) 0.0595(2) 1.0977(2) 0.0731(9) Uani 1 1 d . . . . .
H018 H 0.0041 0.0546 1.1023 0.088 Uiso 1 1 calc R . . . .
C019 C 0.3379(3) -0.0392(2) 0.7715(2) 0.0711(9) Uani 1 1 d . . . . .
H019 H 0.2989 -0.0597 0.8209 0.085 Uiso 1 1 calc R . . . .
C01A C 0.0117(3) 0.9159(2) 0.6305(2) 0.0727(9) Uani 1 1 d . . . . .
H01L H 0.0258 0.9568 0.6818 0.087 Uiso 1 1 calc R . . . .
C01B C -0.1101(3) 0.8966(2) 0.5939(2) 0.0723(9) Uani 1 1 d . . . . .
H01M H -0.1431 0.9598 0.5851 0.087 Uiso 1 1 calc R . . . .
H01O H -0.1545 0.8611 0.6373 0.087 Uiso 1 1 calc R . . . .
C01C C 0.6293(3) 0.2794(3) 0.8362(2) 0.0744(9) Uani 1 1 d . . . . .
H01A H 0.7025 0.2516 0.8500 0.089 Uiso 1 1 calc R . . . .
H01B H 0.6206 0.2845 0.7718 0.089 Uiso 1 1 calc R . . . .
C01D C 0.3468(3) 0.4275(3) 0.6466(2) 0.0771(9) Uani 1 1 d . . . . .
H01P H 0.3791 0.3721 0.6699 0.092 Uiso 1 1 calc R . . . .
C01E C 0.4700(3) -0.0729(3) 0.6580(2) 0.0763(9) Uani 1 1 d . . . . .
C01F C 0.4166(3) 0.4988(3) 0.6078(2) 0.0800(10) Uani 1 1 d . . . . .
H01Q H 0.4952 0.4904 0.6056 0.096 Uiso 1 1 calc R . . . .
C01G C 0.4108(3) -0.1009(3) 0.7306(3) 0.0855(11) Uani 1 1 d . . . . .
H01G H 0.4199 -0.1635 0.7531 0.103 Uiso 1 1 calc R . . . .
C01H C 0.7431(3) 0.2199(3) 1.0399(3) 0.0865(10) Uani 1 1 d . . . . .
H01H H 0.7755 0.1739 1.0032 0.104 Uiso 1 1 calc R . . . .
C01I C 0.6341(3) 0.3833(3) 0.8792(2) 0.0850(11) Uani 1 1 d . . . . .
H01C H 0.6834 0.3855 0.9339 0.102 Uiso 1 1 calc R . . . .
H01D H 0.6694 0.4301 0.8392 0.102 Uiso 1 1 calc R . . . .
C01J C 0.1511(3) 0.6138(3) 0.3056(3) 0.0812(10) Uani 1 1 d . . . . .
H01T H 0.1897 0.5713 0.3423 0.097 Uiso 1 1 calc R . . . .
C01K C -0.2965(3) 0.6449(3) 0.7030(3) 0.0802(10) Uani 1 1 d . . . . .
H01U H -0.3755 0.6262 0.6978 0.096 Uiso 1 1 calc R . . . .
C01L C -0.2448(3) 0.6752(3) 0.7834(3) 0.0803(10) Uani 1 1 d . . . . .
H01V H -0.2880 0.6771 0.8337 0.096 Uiso 1 1 calc R . . . .
C01M C 0.1075(3) 0.7760(3) 0.2673(3) 0.0847(11) Uani 1 1 d . . . . .
H01W H 0.1152 0.8445 0.2788 0.102 Uiso 1 1 calc R . . . .
C01N C 0.6509(4) 0.3539(3) 1.1519(2) 0.0881(11) Uani 1 1 d . . . . .
H01N H 0.6197 0.3996 1.1897 0.106 Uiso 1 1 calc R . . . .
C01O C 0.0790(4) 0.5758(3) 0.2338(3) 0.0993(13) Uani 1 1 d . . . . .
H01X H 0.0683 0.5071 0.2236 0.119 Uiso 1 1 calc R . . . .
C01P C 0.0385(4) 0.7360(4) 0.1958(3) 0.1016(14) Uani 1 1 d . . . . .
H01Y H 0.0011 0.7787 0.1585 0.122 Uiso 1 1 calc R . . . .
C01Q C 0.0228(4) 0.6364(5) 0.1773(3) 0.1003(13) Uani 1 1 d . . . . .
C01R C 0.8131(4) 0.2773(4) 1.1028(3) 0.1147(15) Uani 1 1 d . . . . .
H01R H 0.8924 0.2710 1.1072 0.138 Uiso 1 1 calc R . . . .
C01S C 0.7667(4) 0.3426(4) 1.1581(3) 0.1125(15) Uani 1 1 d . . . . .
H01S H 0.8142 0.3802 1.2008 0.135 Uiso 1 1 calc R . . . .
C01T C 0.5497(4) -0.1413(4) 0.6138(3) 0.1244(16) Uani 1 1 d . . . . .
H01E H 0.5084 -0.1776 0.5641 0.187 Uiso 1 1 calc GR . . . .
H01F H 0.5765 -0.1873 0.6564 0.187 Uiso 1 1 calc GR . . . .
H01I H 0.6148 -0.1023 0.5931 0.187 Uiso 1 1 calc GR . . . .
C01U C -0.0542(5) 0.5951(5) 0.0973(4) 0.177(3) Uani 1 1 d . . . . .
H01Z H -0.0572 0.5236 0.0957 0.265 Uiso 1 1 calc GR . . . .
H H -0.0233 0.6192 0.0435 0.265 Uiso 1 1 calc GR . . . .
HA H -0.1307 0.6161 0.1022 0.265 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
S001 O005 1.426(2) . ?
S001 O006 1.428(2) . ?
S001 N007 1.655(2) . ?
S001 C00J 1.747(3) . ?
S002 N008 1.652(2) . ?
S002 O00B 1.424(3) . ?
S002 O00C 1.427(3) . ?
S002 C00T 1.747(4) . ?
O003 C00H 1.378(3) . ?
O003 C00K 1.382(3) . ?
O004 C00G 1.380(3) . ?
O004 C00I 1.384(3) . ?
N007 C009 1.424(3) . ?
N007 C00F 1.494(3) . ?
N008 C00M 1.422(4) . ?
N008 C00Y 1.495(4) . ?
C009 C00D 1.454(3) . ?
C009 C00G 1.336(4) . ?
C00A H00A 0.9800 . ?
C00A C00G 1.476(4) . ?
C00A C00L 1.561(4) . ?
C00A C00O 1.523(4) . ?
C00D C00I 1.387(4) . ?
C00D C00V 1.391(4) . ?
C00E C00N 1.521(4) . ?
C00E C00S 1.388(4) . ?
C00E C010 1.381(4) . ?
C00F H00F 0.9800 . ?
C00F C00L 1.525(4) . ?
C00F C00Q 1.499(4) . ?
C00H C00M 1.345(4) . ?
C00H C00N 1.476(4) . ?
C00I C015 1.378(4) . ?
C00J C00R 1.374(4) . ?
C00J C019 1.377(4) . ?
C00K C00P 1.390(4) . ?
C00K C012 1.372(4) . ?
C00L H00L 0.9800 . ?
C00L C01C 1.540(4) . ?
C00M C00P 1.450(4) . ?
C00N H00N 0.9800 . ?
C00N C00X 1.561(4) . ?
C00O C00W 1.383(4) . ?
C00O C01H 1.378(4) . ?
C00P C00Z 1.399(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.325(4) . ?
C00R H00R 0.9300 . ?
C00R C017 1.379(4) . ?
C00S H00S 0.9300 . ?
C00S C013 1.378(4) . ?
C00T C01J 1.368(4) . ?
C00T C01M 1.366(4) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.493(4) . ?
C00U C01A 1.303(4) . ?
C00V H00V 0.9300 . ?
C00V C018 1.373(4) . ?
C00W H00W 0.9300 . ?
C00W C01N 1.390(4) . ?
C00X H00X 0.9800 . ?
C00X C00Y 1.527(4) . ?
C00X C014 1.528(4) . ?
C00Y H00Y 0.9800 . ?
C00Z H00Z 0.9300 . ?
C00Z C01F 1.375(4) . ?
C010 H010 0.9300 . ?
C010 C01K 1.395(4) . ?
C011 H011 0.9300 . ?
C011 C01I 1.471(5) . ?
C012 H012 0.9300 . ?
C012 C01D 1.375(4) . ?
C013 H013 0.9300 . ?
C013 C01L 1.374(4) . ?
C014 H01J 0.9700 . ?
C014 H01K 0.9700 . ?
C014 C01B 1.535(4) . ?
C015 H015 0.9300 . ?
C015 C016 1.379(5) . ?
C016 H016 0.9300 . ?
C016 C018 1.370(5) . ?
C017 H017 0.9300 . ?
C017 C01E 1.369(5) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01G 1.385(5) . ?
C01A H01L 0.9300 . ?
C01A C01B 1.488(4) . ?
C01B H01M 0.9700 . ?
C01B H01O 0.9700 . ?
C01C H01A 0.9700 . ?
C01C H01B 0.9700 . ?
C01C C01I 1.517(5) . ?
C01D H01P 0.9300 . ?
C01D C01F 1.376(5) . ?
C01E C01G 1.369(5) . ?
C01E C01T 1.519(5) . ?
C01F H01Q 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01R 1.383(5) . ?
C01I H01C 0.9700 . ?
C01I H01D 0.9700 . ?
C01J H01T 0.9300 . ?
C01J C01O 1.382(6) . ?
C01K H01U 0.9300 . ?
C01K C01L 1.351(5) . ?
C01L H01V 0.9300 . ?
C01M H01W 0.9300 . ?
C01M C01P 1.369(6) . ?
C01N H01N 0.9300 . ?
C01N C01S 1.363(6) . ?
C01O H01X 0.9300 . ?
C01O C01Q 1.370(6) . ?
C01P H01Y 0.9300 . ?
C01P C01Q 1.357(6) . ?
C01Q C01U 1.516(7) . ?
C01R H01R 0.9300 . ?
C01R C01S 1.350(6) . ?
C01S H01S 0.9300 . ?
C01T H01E 0.9600 . ?
C01T H01F 0.9600 . ?
C01T H01I 0.9600 . ?
C01U H01Z 0.9600 . ?
C01U H 0.9600 . ?
C01U HA 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
O005 S001 O006 120.22(13) . . ?
O005 S001 N007 105.85(12) . . ?
O005 S001 C00J 107.89(13) . . ?
O006 S001 N007 106.07(11) . . ?
O006 S001 C00J 108.59(13) . . ?
N007 S001 C00J 107.60(12) . . ?
N008 S002 C00T 107.47(13) . . ?
O00B S002 N008 107.18(14) . . ?
O00B S002 O00C 119.95(18) . . ?
O00B S002 C00T 107.95(16) . . ?
O00C S002 N008 105.90(15) . . ?
O00C S002 C00T 107.80(17) . . ?
C00H O003 C00K 105.8(2) . . ?
C00G O004 C00I 105.5(2) . . ?
C009 N007 S001 119.94(17) . . ?
C009 N007 C00F 112.8(2) . . ?
C00F N007 S001 115.26(16) . . ?
C00M N008 S002 120.3(2) . . ?
C00M N008 C00Y 113.6(2) . . ?
C00Y N008 S002 115.67(19) . . ?
N007 C009 C00D 129.6(2) . . ?
C00G C009 N007 122.3(2) . . ?
C00G C009 C00D 107.8(2) . . ?
C00G C00A H00A 106.0 . . ?
C00G C00A C00L 107.1(2) . . ?
C00G C00A C00O 112.1(2) . . ?
C00L C00A H00A 106.0 . . ?
C00O C00A H00A 106.0 . . ?
C00O C00A C00L 118.7(2) . . ?
C00I C00D C009 104.0(2) . . ?
C00I C00D C00V 118.2(2) . . ?
C00V C00D C009 137.8(3) . . ?
C00S C00E C00N 122.7(2) . . ?
C010 C00E C00N 119.8(3) . . ?
C010 C00E C00S 117.5(3) . . ?
N007 C00F H00F 105.9 . . ?
N007 C00F C00L 114.1(2) . . ?
N007 C00F C00Q 111.3(2) . . ?
C00L C00F H00F 105.9 . . ?
C00Q C00F H00F 105.9 . . ?
C00Q C00F C00L 112.8(2) . . ?
O004 C00G C00A 118.4(2) . . ?
C009 C00G O004 111.4(2) . . ?
C009 C00G C00A 130.1(2) . . ?
O003 C00H C00N 117.9(2) . . ?
C00M C00H O003 111.5(2) . . ?
C00M C00H C00N 130.6(3) . . ?
O004 C00I C00D 111.2(2) . . ?
C015 C00I O004 124.6(3) . . ?
C015 C00I C00D 124.2(3) . . ?
C00R C00J S001 119.8(2) . . ?
C00R C00J C019 120.0(3) . . ?
C019 C00J S001 120.1(2) . . ?
O003 C00K C00P 110.8(3) . . ?
C012 C00K O003 124.3(3) . . ?
C012 C00K C00P 124.9(3) . . ?
C00A C00L H00L 106.1 . . ?
C00F C00L C00A 115.3(2) . . ?
C00F C00L H00L 106.1 . . ?
C00F C00L C01C 107.5(2) . . ?
C01C C00L C00A 114.9(2) . . ?
C01C C00L H00L 106.1 . . ?
N008 C00M C00P 131.6(3) . . ?
C00H C00M N008 121.0(3) . . ?
C00H C00M C00P 107.2(2) . . ?
C00E C00N H00N 105.3 . . ?
C00E C00N C00X 118.6(2) . . ?
C00H C00N C00E 113.4(2) . . ?
C00H C00N H00N 105.3 . . ?
C00H C00N C00X 107.8(2) . . ?
C00X C00N H00N 105.3 . . ?
C00W C00O C00A 122.7(2) . . ?
C01H C00O C00A 119.0(3) . . ?
C01H C00O C00W 118.2(3) . . ?
C00K C00P C00M 104.7(2) . . ?
C00K C00P C00Z 117.1(3) . . ?
C00Z C00P C00M 138.2(3) . . ?
C00F C00Q H00Q 119.6 . . ?
C011 C00Q C00F 120.9(3) . . ?
C011 C00Q H00Q 119.6 . . ?
C00J C00R H00R 120.1 . . ?
C00J C00R C017 119.8(3) . . ?
C017 C00R H00R 120.1 . . ?
C00E C00S H00S 119.5 . . ?
C013 C00S C00E 121.0(3) . . ?
C013 C00S H00S 119.5 . . ?
C01J C00T S002 120.6(3) . . ?
C01M C00T S002 119.7(3) . . ?
C01M C00T C01J 119.7(4) . . ?
C00Y C00U H00U 118.8 . . ?
C01A C00U H00U 118.8 . . ?
C01A C00U C00Y 122.4(3) . . ?
C00D C00V H00V 120.8 . . ?
C018 C00V C00D 118.4(3) . . ?
C018 C00V H00V 120.8 . . ?
C00O C00W H00W 119.7 . . ?
C00O C00W C01N 120.6(3) . . ?
C01N C00W H00W 119.7 . . ?
C00N C00X H00X 106.2 . . ?
C00Y C00X C00N 114.6(2) . . ?
C00Y C00X H00X 106.2 . . ?
C00Y C00X C014 107.6(2) . . ?
C014 C00X C00N 115.3(2) . . ?
C014 C00X H00X 106.2 . . ?
N008 C00Y C00X 114.9(2) . . ?
N008 C00Y H00Y 106.1 . . ?
C00U C00Y N008 110.5(3) . . ?
C00U C00Y C00X 112.5(2) . . ?
C00U C00Y H00Y 106.1 . . ?
C00X C00Y H00Y 106.1 . . ?
C00P C00Z H00Z 120.6 . . ?
C01F C00Z C00P 118.7(3) . . ?
C01F C00Z H00Z 120.6 . . ?
C00E C010 H010 119.4 . . ?
C00E C010 C01K 121.1(3) . . ?
C01K C010 H010 119.4 . . ?
C00Q C011 H011 117.6 . . ?
C00Q C011 C01I 124.9(3) . . ?
C01I C011 H011 117.6 . . ?
C00K C012 H012 121.9 . . ?
C00K C012 C01D 116.2(3) . . ?
C01D C012 H012 121.9 . . ?
C00S C013 H013 119.9 . . ?
C01L C013 C00S 120.3(3) . . ?
C01L C013 H013 119.9 . . ?
C00X C014 H01J 108.6 . . ?
C00X C014 H01K 108.6 . . ?
C00X C014 C01B 114.8(3) . . ?
H01J C014 H01K 107.5 . . ?
C01B C014 H01J 108.6 . . ?
C01B C014 H01K 108.6 . . ?
C00I C015 H015 122.2 . . ?
C00I C015 C016 115.6(3) . . ?
C016 C015 H015 122.2 . . ?
C015 C016 H016 119.0 . . ?
C018 C016 C015 121.9(3) . . ?
C018 C016 H016 119.0 . . ?
C00R C017 H017 119.3 . . ?
C01E C017 C00R 121.3(3) . . ?
C01E C017 H017 119.3 . . ?
C00V C018 H018 119.1 . . ?
C016 C018 C00V 121.7(3) . . ?
C016 C018 H018 119.1 . . ?
C00J C019 H019 120.7 . . ?
C00J C019 C01G 118.7(3) . . ?
C01G C019 H019 120.7 . . ?
C00U C01A H01L 117.8 . . ?
C00U C01A C01B 124.4(3) . . ?
C01B C01A H01L 117.8 . . ?
C014 C01B H01M 109.0 . . ?
C014 C01B H01O 109.0 . . ?
C01A C01B C014 113.0(3) . . ?
C01A C01B H01M 109.0 . . ?
C01A C01B H01O 109.0 . . ?
H01M C01B H01O 107.8 . . ?
C00L C01C H01A 108.5 . . ?
C00L C01C H01B 108.5 . . ?
H01A C01C H01B 107.5 . . ?
C01I C01C C00L 115.0(2) . . ?
C01I C01C H01A 108.5 . . ?
C01I C01C H01B 108.5 . . ?
C012 C01D H01P 119.4 . . ?
C012 C01D C01F 121.2(3) . . ?
C01F C01D H01P 119.4 . . ?
C017 C01E C01G 118.0(3) . . ?
C017 C01E C01T 120.4(4) . . ?
C01G C01E C01T 121.6(4) . . ?
C00Z C01F C01D 121.9(3) . . ?
C00Z C01F H01Q 119.1 . . ?
C01D C01F H01Q 119.1 . . ?
C019 C01G H01G 118.9 . . ?
C01E C01G C019 122.2(3) . . ?
C01E C01G H01G 118.9 . . ?
C00O C01H H01H 119.6 . . ?
C00O C01H C01R 120.7(4) . . ?
C01R C01H H01H 119.6 . . ?
C011 C01I C01C 113.8(3) . . ?
C011 C01I H01C 108.8 . . ?
C011 C01I H01D 108.8 . . ?
C01C C01I H01C 108.8 . . ?
C01C C01I H01D 108.8 . . ?
H01C C01I H01D 107.7 . . ?
C00T C01J H01T 120.4 . . ?
C00T C01J C01O 119.2(4) . . ?
C01O C01J H01T 120.4 . . ?
C010 C01K H01U 120.0 . . ?
C01L C01K C010 120.1(3) . . ?
C01L C01K H01U 120.0 . . ?
C013 C01L H01V 120.0 . . ?
C01K C01L C013 120.0(3) . . ?
C01K C01L H01V 120.0 . . ?
C00T C01M H01W 120.2 . . ?
C00T C01M C01P 119.7(4) . . ?
C01P C01M H01W 120.2 . . ?
C00W C01N H01N 120.2 . . ?
C01S C01N C00W 119.6(4) . . ?
C01S C01N H01N 120.2 . . ?
C01J C01O H01X 119.1 . . ?
C01Q C01O C01J 121.9(4) . . ?
C01Q C01O H01X 119.1 . . ?
C01M C01P H01Y 118.8 . . ?
C01Q C01P C01M 122.3(4) . . ?
C01Q C01P H01Y 118.8 . . ?
C01O C01Q C01U 122.0(6) . . ?
C01P C01Q C01O 117.3(4) . . ?
C01P C01Q C01U 120.8(5) . . ?
C01H C01R H01R 119.9 . . ?
C01S C01R C01H 120.2(4) . . ?
C01S C01R H01R 119.9 . . ?
C01N C01S H01S 119.6 . . ?
C01R C01S C01N 120.7(4) . . ?
C01R C01S H01S 119.6 . . ?
C01E C01T H01E 109.5 . . ?
C01E C01T H01F 109.5 . . ?
C01E C01T H01I 109.5 . . ?
H01E C01T H01F 109.5 . . ?
H01E C01T H01I 109.5 . . ?
H01F C01T H01I 109.5 . . ?
C01Q C01U H01Z 109.5 . . ?
C01Q C01U H 109.5 . . ?
C01Q C01U HA 109.5 . . ?
H01Z C01U H 109.5 . . ?
H01Z C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
