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

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

data_20210358
_database_code_depnum_ccdc_archive 'CCDC 2102386'
loop_
_audit_author_name
_audit_author_address
'Shupei Yuan'
; Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_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         'C25 H18 O3 S'
_chemical_formula_sum            'C25 H18 O3 S'
_chemical_formula_weight         398.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O5N2CS1
_chemical_oxdiff_usercomment     r
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'
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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.1738(2)
_cell_length_b                   11.5881(2)
_cell_length_c                   18.4905(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1965.66(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8220
_cell_measurement_theta_min      4.4930
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16343
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.503
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -47.00   1.00    1.50    --  -33.50 178.00-120.00   55
  2  ω     74.00 105.00   1.00    1.50    --   36.47  57.00 150.00   31
  3  ω     57.00 108.00   1.00    1.50    --   36.47 178.00 -90.00   51
  4  ω     58.00  85.00   1.00    1.50    --   36.47 178.00-120.00   27
  5  ω      8.00  38.00   1.00    1.50    --   36.47 -37.00 -60.00   30
  6  ω     44.00  70.00   1.00    1.50    --   36.47  57.00-150.00   26
  7  ω     76.00 102.00   1.00    1.50    --   36.47  77.00 -90.00   26
  8  ω     51.00  77.00   1.00    1.50    --   36.47  77.00-150.00   26
  9  ω     28.00  54.00   1.00    1.50    --   36.47  77.00 -90.00   26
 10  ω     40.00  82.00   1.00    1.50    --   36.47  37.00-120.00   42
 11  ω    -32.00  14.00   1.00    1.50    --   36.47 -77.00-150.00   46
 12  ω    -34.00  -9.00   1.00    1.50    --   36.47 -37.00 -60.00   25
 13  ω     23.00  56.00   1.00    1.50    --   36.47  57.00-180.00   33
 14  ω     20.00  67.00   1.00    1.50    --   36.47  77.00 -60.00   47
 15  ω    -28.00  63.00   1.00    1.50    --   36.47 -77.00 -60.00   91
 16  ω     27.00  61.00   1.00    1.50    --   36.47 -99.00 120.00   34
 17  ω     18.00  52.00   1.00    1.50    --   36.47  57.00 150.00   34
 18  ω     13.00  38.00   1.00    1.50    --   36.47  77.00-150.00   25
 19  ω     19.00 105.00   1.00    1.50    --   36.47  51.00  82.00   86
 20  ω     79.00 105.00   1.00    7.50    --  108.00  77.00-180.00   26
 21  ω     88.00 119.00   1.00    7.50    --  108.00  61.00 150.00   31
 22  ω     82.00 109.00   1.00    7.50    --  108.00  30.00 -90.00   27
 23  ω     85.00 122.00   1.00    7.50    --  108.00  30.00-150.00   37
 24  ω     82.00 107.00   1.00    7.50    --  108.00  30.00-120.00   25
 25  ω     83.00 113.00   1.00    7.50    --  108.00  30.00 150.00   30
 26  ω    115.00 156.00   1.00    7.50    --  108.00  30.00   0.00   41
 27  ω     67.00 102.00   1.00    7.50    --  108.00 -45.00  60.00   35
 28  ω    120.00 164.00   1.00    7.50    --  108.00  77.00 120.00   44
 29  ω     38.00 106.00   1.00    7.50    --  108.00 -94.00-150.00   68
 30  ω     88.00 114.00   1.00    7.50    --  108.00  61.00-180.00   26
 31  ω     79.00 105.00   1.00    7.50    --  108.00  77.00 120.00   26
 32  ω     42.00 128.00   1.00    7.50    --  108.00 -45.00 150.00   86
 33  ω     88.00 116.00   1.00    7.50    --  108.00  45.00-120.00   28
 34  ω    125.00 166.00   1.00    7.50    --  108.00  77.00-150.00   41
 35  ω     88.00 118.00   1.00    7.50    --  108.00  45.00-180.00   30
 36  ω     82.00 110.00   1.00    7.50    --  108.00 -94.00  60.00   28
 37  ω    129.00 155.00   1.00    7.50    --  108.00  77.00 150.00   26
 38  ω     83.00 109.00   1.00    7.50    --  108.00  77.00-150.00   26
 39  ω     83.00 178.00   1.00    7.50    --  108.00  30.00-180.00   95
 40  ω     89.00 156.00   1.00    7.50    --  108.00  61.00  30.00   67
 41  ω     79.00 105.00   1.00    7.50    --  108.00  77.00 150.00   26
 42  ω     88.00 113.00   1.00    7.50    --  108.00  61.00-150.00   25
 43  ω    121.00 178.00   1.00    7.50    --  108.00 111.00  60.00   57
 44  ω     90.00 171.00   1.00    7.50    --  108.00  61.00-120.00   81
 45  ω    113.00 174.00   1.00    7.50    --  108.00  61.00  90.00   61
 46  ω     39.00 127.00   1.00    7.50    --  108.00 -51.00 -63.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1074882000
_diffrn_orient_matrix_UB_12      -0.0663122000
_diffrn_orient_matrix_UB_13      0.0486823000
_diffrn_orient_matrix_UB_21      -0.0188232000
_diffrn_orient_matrix_UB_22      -0.0919444000
_diffrn_orient_matrix_UB_23      -0.0594768000
_diffrn_orient_matrix_UB_31      0.1276160000
_diffrn_orient_matrix_UB_32      -0.0693921000
_diffrn_orient_matrix_UB_33      0.0322316000
_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         0.741
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3282
_reflns_number_total             3499
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.042
_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)+(0.0665P)²+0.0454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1001
_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:
 C9(H9), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_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
C1 C 0.6506(4) 0.8189(3) 0.80105(18) 0.0539(7) Uani 1 1 d . . . . .
H1 H 0.6793 0.7429 0.7936 0.065 Uiso 1 1 calc R . . . .
C2 C 0.6227(4) 0.8583(4) 0.86967(19) 0.0632(9) Uani 1 1 d . . . . .
H2 H 0.6301 0.8078 0.9086 0.076 Uiso 1 1 calc R . . . .
C3 C 0.5835(5) 0.9728(4) 0.88195(19) 0.0655(9) Uani 1 1 d . . . . .
H3 H 0.5649 0.9978 0.9289 0.079 Uiso 1 1 calc R . . . .
C4 C 0.5720(4) 1.0493(3) 0.82528(19) 0.0578(7) Uani 1 1 d . . . . .
H4 H 0.5477 1.1261 0.8335 0.069 Uiso 1 1 calc R . . . .
C5 C 0.5975(3) 1.0097(3) 0.75561(17) 0.0473(6) Uani 1 1 d . . . . .
C6 C 0.6355(3) 0.8941(2) 0.74259(17) 0.0450(6) Uani 1 1 d . . . . .
C7 C 0.6421(3) 0.8736(2) 0.66639(16) 0.0419(6) Uani 1 1 d . . . . .
C8 C 0.6105(3) 0.9637(2) 0.62334(16) 0.0421(6) Uani 1 1 d . . . . .
C9 C 0.6012(3) 0.9572(2) 0.54310(16) 0.0414(5) Uani 1 1 d . . . . .
H9 H 0.6964 0.9777 0.5228 0.050 Uiso 1 1 calc R . . . .
C10 C 0.5694(3) 0.8283(2) 0.52512(15) 0.0419(6) Uani 1 1 d . . . . .
H10 H 0.4679 0.8134 0.5386 0.050 Uiso 1 1 calc R . . . .
C11 C 0.6632(3) 0.7450(2) 0.56804(17) 0.0459(6) Uani 1 1 d . . . . .
C12 C 0.4870(3) 1.0379(2) 0.51152(15) 0.0414(6) Uani 1 1 d . . . . .
C13 C 0.3464(3) 1.0413(3) 0.53943(18) 0.0472(6) Uani 1 1 d . . . . .
H13 H 0.3219 0.9940 0.5782 0.057 Uiso 1 1 calc R . . . .
C14 C 0.2424(4) 1.1141(3) 0.5102(2) 0.0589(8) Uani 1 1 d . . . . .
H14 H 0.1484 1.1151 0.5290 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2778(4) 1.1850(3) 0.4533(2) 0.0692(10) Uani 1 1 d . . . . .
H15 H 0.2081 1.2344 0.4339 0.083 Uiso 1 1 calc R . . . .
C16 C 0.4158(6) 1.1829(3) 0.4254(2) 0.0720(10) Uani 1 1 d . . . . .
H16 H 0.4395 1.2308 0.3868 0.086 Uiso 1 1 calc R . . . .
C17 C 0.5211(4) 1.1095(3) 0.45429(19) 0.0569(7) Uani 1 1 d . . . . .
H17 H 0.6147 1.1088 0.4350 0.068 Uiso 1 1 calc R . . . .
C18 C 0.5836(4) 0.8014(3) 0.44480(16) 0.0509(6) Uani 1 1 d . . . . .
H18A H 0.5322 0.8600 0.4174 0.061 Uiso 1 1 calc R . . . .
H18B H 0.6857 0.8051 0.4313 0.061 Uiso 1 1 calc R . . . .
C19 C 0.5238(3) 0.6834(2) 0.42441(16) 0.0433(6) Uani 1 1 d . . . . .
C20 C 0.5733(3) 0.6272(3) 0.35636(15) 0.0449(6) Uani 1 1 d . . . . .
C21 C 0.5138(4) 0.5213(3) 0.3373(2) 0.0591(8) Uani 1 1 d . . . . .
H21 H 0.4418 0.4888 0.3662 0.071 Uiso 1 1 calc R . . . .
C22 C 0.5597(6) 0.4637(4) 0.2762(2) 0.0773(11) Uani 1 1 d . . . . .
H22 H 0.5178 0.3932 0.2641 0.093 Uiso 1 1 calc R . . . .
C23 C 0.6676(5) 0.5099(4) 0.2327(2) 0.0775(11) Uani 1 1 d . . . . .
H23 H 0.6992 0.4704 0.1919 0.093 Uiso 1 1 calc R . . . .
C24 C 0.7278(5) 0.6150(4) 0.2506(2) 0.0701(10) Uani 1 1 d . . . . .
H24 H 0.8001 0.6467 0.2214 0.084 Uiso 1 1 calc R . . . .
C25 C 0.6813(4) 0.6739(3) 0.31164(17) 0.0567(7) Uani 1 1 d . . . . .
H25 H 0.7223 0.7450 0.3230 0.068 Uiso 1 1 calc R . . . .
O1 O 0.6800(2) 0.76531(17) 0.64053(12) 0.0499(5) Uani 1 1 d . . . . .
O2 O 0.7178(3) 0.6599(2) 0.54465(15) 0.0618(6) Uani 1 1 d . . . . .
O3 O 0.4325(2) 0.63722(19) 0.46245(12) 0.0544(5) Uani 1 1 d . . . . .
S1 S 0.57543(9) 1.08627(6) 0.67506(4) 0.0523(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.372(5) . ?
C1 C6 1.395(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
C5 C6 1.404(4) . ?
C5 S1 1.746(3) . ?
C6 C7 1.430(4) . ?
C7 C8 1.344(4) . ?
C7 O1 1.387(3) . ?
C8 C9 1.488(4) . ?
C8 S1 1.742(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.557(4) . ?
C9 C12 1.521(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.518(4) . ?
C10 C18 1.523(4) . ?
C11 O1 1.370(4) . ?
C11 O2 1.187(4) . ?
C12 C13 1.390(4) . ?
C12 C17 1.381(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(5) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.521(4) . ?
C19 C20 1.488(4) . ?
C19 O3 1.218(4) . ?
C20 C21 1.389(5) . ?
C20 C25 1.399(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(5) . ?
C25 H25 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
C2 C1 H1 120.3 . . ?
C2 C1 C6 119.3(3) . . ?
C6 C1 H1 120.3 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 S1 127.2(3) . . ?
C6 C5 S1 111.5(2) . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C7 130.9(3) . . ?
C5 C6 C7 109.8(3) . . ?
C8 C7 C6 116.4(3) . . ?
C8 C7 O1 123.5(3) . . ?
O1 C7 C6 120.1(2) . . ?
C7 C8 C9 124.3(3) . . ?
C7 C8 S1 110.4(2) . . ?
C9 C8 S1 125.3(2) . . ?
C8 C9 H9 108.5 . . ?
C8 C9 C10 105.8(2) . . ?
C8 C9 C12 113.0(2) . . ?
C10 C9 H9 108.5 . . ?
C12 C9 H9 108.5 . . ?
C12 C9 C10 112.2(2) . . ?
C9 C10 H10 107.1 . . ?
C11 C10 C9 113.1(2) . . ?
C11 C10 H10 107.1 . . ?
C11 C10 C18 109.3(2) . . ?
C18 C10 C9 112.9(2) . . ?
C18 C10 H10 107.1 . . ?
O1 C11 C10 117.8(2) . . ?
O2 C11 C10 125.2(3) . . ?
O2 C11 O1 116.9(3) . . ?
C13 C12 C9 120.9(3) . . ?
C17 C12 C9 120.5(3) . . ?
C17 C12 C13 118.5(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.3(3) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C10 C18 H18A 108.9 . . ?
C10 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C10 113.3(2) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C20 C19 C18 119.5(3) . . ?
O3 C19 C18 120.0(3) . . ?
O3 C19 C20 120.4(3) . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 C25 118.0(3) . . ?
C25 C20 C19 123.2(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C11 O1 C7 117.7(2) . . ?
C8 S1 C5 91.85(15) . . ?

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
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C6 C7 C8 174.5(3) . . . . ?
C1 C6 C7 O1 -5.7(4) . . . . ?
C2 C1 C6 C5 2.4(5) . . . . ?
C2 C1 C6 C7 -172.5(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C3 C4 C5 S1 174.4(3) . . . . ?
C4 C5 C6 C1 -1.3(4) . . . . ?
C4 C5 C6 C7 174.6(3) . . . . ?
C4 C5 S1 C8 -173.4(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C5 C6 C7 O1 179.0(2) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C6 C5 S1 C8 1.9(2) . . . . ?
C6 C7 C8 C9 -175.5(2) . . . . ?
C6 C7 C8 S1 2.2(3) . . . . ?
C6 C7 O1 C11 170.2(2) . . . . ?
C7 C8 C9 C10 23.1(3) . . . . ?
C7 C8 C9 C12 146.3(3) . . . . ?
C7 C8 S1 C5 -2.3(2) . . . . ?
C8 C7 O1 C11 -10.0(4) . . . . ?
C8 C9 C10 C11 -44.7(3) . . . . ?
C8 C9 C10 C18 -169.5(2) . . . . ?
C8 C9 C12 C13 -48.8(3) . . . . ?
C8 C9 C12 C17 131.2(3) . . . . ?
C9 C8 S1 C5 175.3(2) . . . . ?
C9 C10 C11 O1 44.8(3) . . . . ?
C9 C10 C11 O2 -139.2(3) . . . . ?
C9 C10 C18 C19 -168.3(2) . . . . ?
C9 C12 C13 C14 -179.5(3) . . . . ?
C9 C12 C17 C16 179.7(3) . . . . ?
C10 C9 C12 C13 70.7(3) . . . . ?
C10 C9 C12 C17 -109.3(3) . . . . ?
C10 C11 O1 C7 -15.7(3) . . . . ?
C10 C18 C19 C20 -158.9(3) . . . . ?
C10 C18 C19 O3 23.5(4) . . . . ?
C11 C10 C18 C19 64.8(3) . . . . ?
C12 C9 C10 C11 -168.5(2) . . . . ?
C12 C9 C10 C18 66.8(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C12 C17 C16 -0.3(5) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C12 0.1(6) . . . . ?
C17 C12 C13 C14 0.5(4) . . . . ?
C18 C10 C11 O1 171.5(2) . . . . ?
C18 C10 C11 O2 -12.5(4) . . . . ?
C18 C19 C20 C21 -177.8(3) . . . . ?
C18 C19 C20 C25 4.6(4) . . . . ?
C19 C20 C21 C22 -177.6(3) . . . . ?
C19 C20 C25 C24 177.0(3) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C21 C20 C25 C24 -0.6(5) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C20 0.4(6) . . . . ?
C25 C20 C21 C22 0.1(5) . . . . ?
O1 C7 C8 C9 4.8(4) . . . . ?
O1 C7 C8 S1 -177.6(2) . . . . ?
O2 C11 O1 C7 167.9(3) . . . . ?
O3 C19 C20 C21 -0.1(4) . . . . ?
O3 C19 C20 C25 -177.7(3) . . . . ?
S1 C5 C6 C1 -177.0(2) . . . . ?
S1 C5 C6 C7 -1.1(3) . . . . ?
S1 C8 C9 C10 -154.2(2) . . . . ?
S1 C8 C9 C12 -31.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.834
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_202109250
_database_code_depnum_ccdc_archive 'CCDC 2113255'
loop_
_audit_author_name
_audit_author_address
yuan
; Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H29 F N2 O5 S'
_chemical_formula_weight         644.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.9471(4)
_cell_length_b                   19.2285(4)
_cell_length_c                   13.9330(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.418(4)
_cell_angle_gamma                90
_cell_volume                     3229.15(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.334
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25310
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.667
_diffrn_reflns_theta_max         71.189
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12147
_reflns_number_gt                9474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.993

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+0.0335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00110(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3447 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12147
_refine_ls_number_parameters     858
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.80233(10) 0.53541(7) 0.23327(11) 0.0725(3) Uani 1 1 d . . . . .
F1' F 0.7007(4) -0.04583(17) -0.0103(3) 0.1051(12) Uani 1 1 d . . . . .
O1' O 0.8584(3) 0.4704(2) 0.2599(3) 0.0857(11) Uani 1 1 d . . . . .
O2' O 0.8628(4) 0.5989(2) 0.2476(4) 0.0926(12) Uani 1 1 d . . . . .
O3' O 0.5140(3) 0.44587(18) -0.0990(3) 0.0681(8) Uani 1 1 d . . . . .
O4' O 0.4708(3) 0.3356(2) -0.1338(3) 0.0760(9) Uani 1 1 d . . . . .
O5' O 0.8426(3) 0.2676(2) 0.0739(4) 0.0841(11) Uani 1 1 d . . . . .
N1' N 0.7274(3) 0.5309(2) 0.1067(3) 0.0639(9) Uani 1 1 d . . . . .
N2' N 0.6599(3) 0.2822(2) -0.0163(3) 0.0608(9) Uani 1 1 d . . . . .
H2' H 0.599(5) 0.264(3) -0.040(4) 0.060(14) Uiso 1 1 d . . . . .
C1' C 0.5051(6) 0.6096(3) -0.1049(5) 0.0812(16) Uani 1 1 d . . . . .
H1' H 0.4461 0.5930 -0.1613 0.097 Uiso 1 1 calc R U . . .
C2' C 0.5235(7) 0.6800(3) -0.0874(6) 0.095(2) Uani 1 1 d . . . . .
H2'A H 0.4762 0.7116 -0.1330 0.113 Uiso 1 1 calc R U . . .
C3' C 0.6110(7) 0.7041(3) -0.0029(6) 0.094(2) Uani 1 1 d . . . . .
H3' H 0.6198 0.7519 0.0073 0.113 Uiso 1 1 calc R U . . .
C4' C 0.6853(6) 0.6606(3) 0.0665(5) 0.0800(15) Uani 1 1 d . . . . .
H4' H 0.7451 0.6778 0.1217 0.096 Uiso 1 1 calc R U . . .
C5' C 0.6668(4) 0.5891(2) 0.0500(4) 0.0667(12) Uani 1 1 d . . . . .
C6' C 0.5785(4) 0.5644(3) -0.0346(4) 0.0663(12) Uani 1 1 d . . . . .
C7' C 0.5865(4) 0.4903(2) -0.0269(4) 0.0639(11) Uani 1 1 d . . . . .
C8' C 0.6711(4) 0.4704(2) 0.0558(4) 0.0587(10) Uani 1 1 d . . . . .
C9' C 0.7026(4) 0.3949(2) 0.0803(4) 0.0576(10) Uani 1 1 d . . . . .
H9' H 0.7836 0.3914 0.1106 0.069 Uiso 1 1 calc R U . . .
C10' C 0.6608(4) 0.3573(2) -0.0271(4) 0.0577(10) Uani 1 1 d . . . . .
C11' C 0.5404(4) 0.3764(2) -0.0898(4) 0.0600(10) Uani 1 1 d . . . . .
C12' C 0.7323(4) 0.3790(3) -0.0912(4) 0.0693(12) Uani 1 1 d . . . . .
H12A H 0.7281 0.4290 -0.1002 0.083 Uiso 1 1 calc R U . . .
H12B H 0.8092 0.3671 -0.0525 0.083 Uiso 1 1 calc R U . . .
C13' C 0.6975(4) 0.3451(3) -0.1959(4) 0.0721(13) Uani 1 1 d . . . . .
C14' C 0.6190(6) 0.3744(4) -0.2815(5) 0.098(2) Uani 1 1 d . . . . .
H14' H 0.5876 0.4171 -0.2762 0.117 Uiso 1 1 calc R U . . .
C15' C 0.5863(6) 0.3404(6) -0.3760(5) 0.126(3) Uani 1 1 d . . . . .
H15' H 0.5325 0.3602 -0.4335 0.151 Uiso 1 1 calc R U . . .
C16' C 0.6322(7) 0.2786(6) -0.3848(7) 0.125(3) Uani 1 1 d . . . . .
H16' H 0.6097 0.2558 -0.4481 0.150 Uiso 1 1 calc R U . . .
C17' C 0.7116(7) 0.2499(5) -0.3005(6) 0.116(3) Uani 1 1 d . . . . .
H17' H 0.7434 0.2075 -0.3063 0.139 Uiso 1 1 calc R U . . .
C18' C 0.7444(5) 0.2830(4) -0.2080(5) 0.0849(16) Uani 1 1 d . . . . .
H18' H 0.7997 0.2632 -0.1515 0.102 Uiso 1 1 calc R U . . .
C19' C 0.6547(4) 0.3635(2) 0.1539(4) 0.0584(10) Uani 1 1 d . . . . .
C20' C 0.7208(4) 0.3244(3) 0.2368(4) 0.0734(13) Uani 1 1 d . . . . .
H20' H 0.7946 0.3166 0.2457 0.088 Uiso 1 1 calc R U . . .
C21' C 0.6792(6) 0.2970(3) 0.3062(5) 0.0897(18) Uani 1 1 d . . . . .
H21' H 0.7256 0.2721 0.3628 0.108 Uiso 1 1 calc R U . . .
C22' C 0.5705(6) 0.3058(3) 0.2928(5) 0.0910(19) Uani 1 1 d . . . . .
H22' H 0.5427 0.2865 0.3396 0.109 Uiso 1 1 calc R U . . .
C23' C 0.5023(5) 0.3429(3) 0.2108(5) 0.0783(14) Uani 1 1 d . . . . .
H23' H 0.4277 0.3482 0.2010 0.094 Uiso 1 1 calc R U . . .
C24' C 0.5442(4) 0.3730(3) 0.1419(4) 0.0655(11) Uani 1 1 d . . . . .
H24' H 0.4981 0.3996 0.0874 0.079 Uiso 1 1 calc R U . . .
C25' C 0.7505(4) 0.2426(3) 0.0285(4) 0.0649(11) Uani 1 1 d . . . . .
C26' C 0.7329(4) 0.1656(3) 0.0176(4) 0.0638(11) Uani 1 1 d . . . . .
C27' C 0.8068(5) 0.1231(3) 0.0896(5) 0.0826(15) Uani 1 1 d . . . . .
H27' H 0.8645 0.1426 0.1444 0.099 Uiso 1 1 calc R U . . .
C28' C 0.7960(6) 0.0516(3) 0.0811(5) 0.0935(19) Uani 1 1 d . . . . .
H28' H 0.8455 0.0227 0.1301 0.112 Uiso 1 1 calc R U . . .
C29' C 0.7113(5) 0.0241(3) -0.0003(4) 0.0782(14) Uani 1 1 d . . . . .
C30' C 0.6368(5) 0.0641(3) -0.0735(4) 0.0744(13) Uani 1 1 d . . . . .
H30' H 0.5799 0.0441 -0.1285 0.089 Uiso 1 1 calc R U . . .
C31' C 0.6483(4) 0.1358(3) -0.0637(4) 0.0706(12) Uani 1 1 d . . . . .
H31' H 0.5980 0.1642 -0.1127 0.085 Uiso 1 1 calc R U . . .
C32' C 0.7038(5) 0.5436(3) 0.2933(4) 0.0780(14) Uani 1 1 d . . . . .
C33' C 0.6772(7) 0.4864(4) 0.3383(5) 0.102(2) Uani 1 1 d . . . . .
H33' H 0.7128 0.4440 0.3409 0.122 Uiso 1 1 calc R U . . .
C34' C 0.5953(8) 0.4937(5) 0.3798(6) 0.122(3) Uani 1 1 d . . . . .
H34' H 0.5765 0.4553 0.4105 0.147 Uiso 1 1 calc R U . . .
C35' C 0.5408(7) 0.5554(5) 0.3774(5) 0.112(3) Uani 1 1 d . . . . .
C36' C 0.5724(6) 0.6121(5) 0.3336(5) 0.100(2) Uani 1 1 d . . . . .
H36' H 0.5390 0.6550 0.3332 0.120 Uiso 1 1 calc R U . . .
C37' C 0.6526(5) 0.6065(4) 0.2903(5) 0.0855(16) Uani 1 1 d . . . . .
H37' H 0.6716 0.6448 0.2595 0.103 Uiso 1 1 calc R U . . .
C38' C 0.4491(9) 0.5614(7) 0.4203(8) 0.161(5) Uani 1 1 d . . . . .
H38A H 0.4641 0.6000 0.4670 0.242 Uiso 1 1 calc R U . . .
H38B H 0.4457 0.5194 0.4562 0.242 Uiso 1 1 calc R U . . .
H38C H 0.3795 0.5686 0.3647 0.242 Uiso 1 1 calc R U . . .
S1 S 0.31676(10) 0.14022(7) 0.29775(12) 0.0752(3) Uani 1 1 d . . . . .
F1 F 0.2017(4) 0.69540(16) 0.4884(3) 0.0953(10) Uani 1 1 d . . . . .
O1 O 0.3654(3) 0.2076(2) 0.3147(4) 0.0934(13) Uani 1 1 d . . . . .
O2 O 0.3852(4) 0.0797(2) 0.3218(4) 0.0924(12) Uani 1 1 d . . . . .
O3 O -0.0050(3) 0.20776(19) 0.3965(3) 0.0729(9) Uani 1 1 d . . . . .
O4 O -0.0502(3) 0.3140(2) 0.4261(3) 0.0760(9) Uani 1 1 d . . . . .
O5 O 0.3337(3) 0.3808(2) 0.5593(4) 0.0876(12) Uani 1 1 d . . . . .
N1 N 0.2395(3) 0.1363(2) 0.3727(3) 0.0676(9) Uani 1 1 d . . . . .
N2 N 0.1486(3) 0.3676(2) 0.4862(3) 0.0645(9) Uani 1 1 d . . . . .
H2 H 0.085(4) 0.387(2) 0.462(3) 0.044(10) Uiso 1 1 d . . . . .
C1 C -0.0004(6) 0.0432(3) 0.3804(5) 0.0860(16) Uani 1 1 d . . . . .
H1 H -0.0680 0.0555 0.3849 0.103 Uiso 1 1 calc R U . . .
C2 C 0.0282(7) -0.0258(4) 0.3769(6) 0.102(2) Uani 1 1 d . . . . .
H2A H -0.0213 -0.0605 0.3781 0.123 Uiso 1 1 calc R U . . .
C3 C 0.1298(7) -0.0439(3) 0.3715(6) 0.105(2) Uani 1 1 d . . . . .
H3 H 0.1477 -0.0907 0.3704 0.126 Uiso 1 1 calc R U . . .
C4 C 0.2042(6) 0.0056(3) 0.3678(5) 0.0916(18) Uani 1 1 d . . . . .
H4 H 0.2715 -0.0070 0.3631 0.110 Uiso 1 1 calc R U . . .
C5 C 0.1762(5) 0.0754(3) 0.3713(4) 0.0734(13) Uani 1 1 d . . . . .
C6 C 0.0754(5) 0.0936(3) 0.3770(4) 0.0717(13) Uani 1 1 d . . . . .
C7 C 0.0775(4) 0.1685(3) 0.3816(4) 0.0672(12) Uani 1 1 d . . . . .
C8 C 0.1712(4) 0.1939(3) 0.3773(4) 0.0635(11) Uani 1 1 d . . . . .
C9 C 0.2062(4) 0.2685(2) 0.4018(4) 0.0630(11) Uani 1 1 d . . . . .
H9 H 0.2863 0.2693 0.4408 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1459(4) 0.2927(2) 0.4754(4) 0.0619(10) Uani 1 1 d . . . . .
C11 C 0.0221(4) 0.2745(3) 0.4300(4) 0.0617(10) Uani 1 1 d . . . . .
C12 C 0.1969(4) 0.2557(3) 0.5817(4) 0.0731(13) Uani 1 1 d . . . . .
H12C H 0.1826 0.2062 0.5717 0.088 Uiso 1 1 calc R U . . .
H12D H 0.2767 0.2623 0.6076 0.088 Uiso 1 1 calc R U . . .
C13 C 0.1535(4) 0.2808(2) 0.6622(4) 0.0665(12) Uani 1 1 d . . . . .
C14 C 0.0541(6) 0.2589(3) 0.6649(5) 0.0860(16) Uani 1 1 d . . . . .
H14 H 0.0108 0.2274 0.6160 0.103 Uiso 1 1 calc R U . . .
C15 C 0.0184(9) 0.2835(5) 0.7400(8) 0.126(3) Uani 1 1 d . . . . .
H15 H -0.0500 0.2691 0.7406 0.151 Uiso 1 1 calc R U . . .
C16 C 0.0814(13) 0.3287(6) 0.8140(7) 0.146(5) Uani 1 1 d . . . . .
H16 H 0.0569 0.3448 0.8649 0.175 Uiso 1 1 calc R U . . .
C17 C 0.1780(12) 0.3491(5) 0.8116(7) 0.138(4) Uani 1 1 d . . . . .
H17 H 0.2214 0.3798 0.8617 0.166 Uiso 1 1 calc R U . . .
C18 C 0.2159(6) 0.3259(4) 0.7365(5) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.2841 0.3411 0.7365 0.115 Uiso 1 1 calc R U . . .
C19 C 0.1818(4) 0.3170(3) 0.3104(4) 0.0654(11) Uani 1 1 d . . . . .
C20 C 0.2615(4) 0.3643(3) 0.3071(5) 0.0739(13) Uani 1 1 d . . . . .
H20 H 0.3311 0.3646 0.3594 0.089 Uiso 1 1 calc R U . . .
C21 C 0.2379(5) 0.4107(3) 0.2268(6) 0.0898(17) Uani 1 1 d . . . . .
H21 H 0.2921 0.4420 0.2252 0.108 Uiso 1 1 calc R U . . .
C22 C 0.1361(6) 0.4115(4) 0.1494(6) 0.100(2) Uani 1 1 d . . . . .
H22 H 0.1207 0.4432 0.0955 0.120 Uiso 1 1 calc R U . . .
C23 C 0.0571(5) 0.3651(4) 0.1519(5) 0.0952(19) Uani 1 1 d . . . . .
H23 H -0.0123 0.3654 0.0993 0.114 Uiso 1 1 calc R U . . .
C24 C 0.0789(4) 0.3179(3) 0.2314(5) 0.0778(14) Uani 1 1 d . . . . .
H24 H 0.0244 0.2865 0.2318 0.093 Uiso 1 1 calc R U . . .
C25 C 0.2429(4) 0.4063(3) 0.5234(4) 0.0673(12) Uani 1 1 d . . . . .
C26 C 0.2255(4) 0.4835(3) 0.5136(4) 0.0618(10) Uani 1 1 d . . . . .
C27 C 0.3025(4) 0.5257(3) 0.5862(4) 0.0749(13) Uani 1 1 d . . . . .
H27 H 0.3603 0.5055 0.6402 0.090 Uiso 1 1 calc R U . . .
C28 C 0.2934(5) 0.5975(3) 0.5786(5) 0.0804(15) Uani 1 1 d . . . . .
H28 H 0.3435 0.6260 0.6276 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2096(5) 0.6249(3) 0.4978(4) 0.0700(12) Uani 1 1 d . . . . .
C30 C 0.1322(5) 0.5861(3) 0.4247(4) 0.0706(12) Uani 1 1 d . . . . .
H30 H 0.0753 0.6070 0.3708 0.085 Uiso 1 1 calc R U . . .
C31 C 0.1411(4) 0.5143(3) 0.4333(4) 0.0655(11) Uani 1 1 d . . . . .
H31 H 0.0896 0.4865 0.3843 0.079 Uiso 1 1 calc R U . . .
C32 C 0.2194(4) 0.1328(3) 0.1725(4) 0.0717(12) Uani 1 1 d . . . . .
C33 C 0.1727(7) 0.1914(3) 0.1171(6) 0.0936(19) Uani 1 1 d . . . . .
H33 H 0.1983 0.2353 0.1430 0.112 Uiso 1 1 calc R U . . .
C34 C 0.0871(7) 0.1845(4) 0.0221(5) 0.099(2) Uani 1 1 d . . . . .
H34 H 0.0556 0.2242 -0.0153 0.119 Uiso 1 1 calc R U . . .
C35 C 0.0482(6) 0.1204(4) -0.0177(5) 0.0875(17) Uani 1 1 d . . . . .
C36 C 0.0991(6) 0.0617(4) 0.0380(5) 0.0905(17) Uani 1 1 d . . . . .
H36 H 0.0758 0.0177 0.0110 0.109 Uiso 1 1 calc R U . . .
C37 C 0.1831(5) 0.0680(3) 0.1320(5) 0.0833(15) Uani 1 1 d . . . . .
H37 H 0.2158 0.0284 0.1688 0.100 Uiso 1 1 calc R U . . .
C38 C -0.0462(7) 0.1140(5) -0.1189(5) 0.111(2) Uani 1 1 d . . . . .
H38D H -0.0398 0.0711 -0.1514 0.167 Uiso 1 1 calc R U . . .
H38E H -0.0442 0.1523 -0.1626 0.167 Uiso 1 1 calc R U . . .
H38F H -0.1151 0.1147 -0.1078 0.167 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' 1.424(4) . ?
S1' O2' 1.424(4) . ?
S1' N1' 1.676(4) . ?
S1' C32' 1.770(6) . ?
F1' C29' 1.354(6) . ?
O3' C11' 1.373(6) . ?
O3' C7' 1.390(6) . ?
O4' C11' 1.183(6) . ?
O5' C25' 1.224(6) . ?
N1' C8' 1.417(6) . ?
N1' C5' 1.429(6) . ?
N2' C25' 1.346(6) . ?
N2' C10' 1.451(6) . ?
N2' H2' 0.82(5) . ?
C1' C2' 1.380(9) . ?
C1' C6' 1.392(7) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.382(11) . ?
C2' H2'A 0.9300 . ?
C3' C4' 1.371(9) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.401(7) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.392(8) . ?
C6' C7' 1.429(6) . ?
C7' C8' 1.324(7) . ?
C8' C9' 1.513(6) . ?
C9' C19' 1.505(7) . ?
C9' C10' 1.570(7) . ?
C9' H9' 0.9800 . ?
C10' C11' 1.528(6) . ?
C10' C12' 1.560(6) . ?
C12' C13' 1.508(8) . ?
C12' H12A 0.9700 . ?
C12' H12B 0.9700 . ?
C13' C14' 1.373(8) . ?
C13' C18' 1.379(8) . ?
C14' C15' 1.390(11) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.355(13) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.363(12) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.359(10) . ?
C17' H17' 0.9300 . ?
C18' H18' 0.9300 . ?
C19' C20' 1.382(7) . ?
C19' C24' 1.390(7) . ?
C20' C21' 1.372(8) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.361(10) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.363(9) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.389(8) . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C25' C26' 1.498(7) . ?
C26' C27' 1.374(7) . ?
C26' C31' 1.380(7) . ?
C27' C28' 1.383(8) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.364(9) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.358(8) . ?
C30' C31' 1.387(7) . ?
C30' H30' 0.9300 . ?
C31' H31' 0.9300 . ?
C32' C37' 1.371(9) . ?
C32' C33' 1.371(9) . ?
C33' C34' 1.388(11) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.374(13) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.381(11) . ?
C35' C38' 1.516(11) . ?
C36' C37' 1.383(9) . ?
C36' H36' 0.9300 . ?
C37' H37' 0.9300 . ?
C38' H38A 0.9600 . ?
C38' H38B 0.9600 . ?
C38' H38C 0.9600 . ?
S1 O1 1.422(4) . ?
S1 O2 1.427(4) . ?
S1 N1 1.691(4) . ?
S1 C32 1.745(6) . ?
F1 C29 1.362(6) . ?
O3 C11 1.367(6) . ?
O3 C7 1.384(6) . ?
O4 C11 1.191(6) . ?
O5 C25 1.201(6) . ?
N1 C5 1.425(6) . ?
N1 C8 1.433(6) . ?
N2 C25 1.361(7) . ?
N2 C10 1.446(6) . ?
N2 H2 0.86(5) . ?
C1 C2 1.383(10) . ?
C1 C6 1.392(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C6 C7 1.441(7) . ?
C7 C8 1.330(7) . ?
C8 C9 1.504(7) . ?
C9 C19 1.515(7) . ?
C9 C10 1.570(7) . ?
C9 H9 0.9800 . ?
C10 C11 1.533(6) . ?
C10 C12 1.556(7) . ?
C12 C13 1.505(8) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C18 1.366(8) . ?
C13 C14 1.367(8) . ?
C14 C15 1.373(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.322(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.384(7) . ?
C19 C20 1.390(7) . ?
C20 C21 1.375(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.502(7) . ?
C26 C31 1.379(7) . ?
C26 C27 1.391(7) . ?
C27 C28 1.387(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.352(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(8) . ?
C30 C31 1.387(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.375(9) . ?
C32 C37 1.378(8) . ?
C33 C34 1.388(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(9) . ?
C35 C38 1.496(10) . ?
C36 C37 1.369(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' S1' O2' 120.9(3) . . ?
O1' S1' N1' 105.8(2) . . ?
O2' S1' N1' 105.6(3) . . ?
O1' S1' C32' 110.0(3) . . ?
O2' S1' C32' 108.1(3) . . ?
N1' S1' C32' 105.2(2) . . ?
C11' O3' C7' 116.8(4) . . ?
C8' N1' C5' 106.7(4) . . ?
C8' N1' S1' 124.3(3) . . ?
C5' N1' S1' 122.1(3) . . ?
C25' N2' C10' 124.9(4) . . ?
C25' N2' H2' 120(4) . . ?
C10' N2' H2' 115(4) . . ?
C2' C1' C6' 117.3(7) . . ?
C2' C1' H1' 121.3 . . ?
C6' C1' H1' 121.3 . . ?
C1' C2' C3' 121.0(6) . . ?
C1' C2' H2'A 119.5 . . ?
C3' C2' H2'A 119.5 . . ?
C4' C3' C2' 122.8(6) . . ?
C4' C3' H3' 118.6 . . ?
C2' C3' H3' 118.6 . . ?
C3' C4' C5' 116.7(6) . . ?
C3' C4' H4' 121.7 . . ?
C5' C4' H4' 121.7 . . ?
C6' C5' C4' 120.9(5) . . ?
C6' C5' N1' 108.4(4) . . ?
C4' C5' N1' 130.7(6) . . ?
C1' C6' C5' 121.3(5) . . ?
C1' C6' C7' 133.4(6) . . ?
C5' C6' C7' 105.2(5) . . ?
C8' C7' O3' 125.3(4) . . ?
C8' C7' C6' 111.6(5) . . ?
O3' C7' C6' 123.1(5) . . ?
C7' C8' N1' 108.0(4) . . ?
C7' C8' C9' 122.9(4) . . ?
N1' C8' C9' 128.8(4) . . ?
C19' C9' C8' 113.2(4) . . ?
C19' C9' C10' 112.3(4) . . ?
C8' C9' C10' 104.9(4) . . ?
C19' C9' H9' 108.7 . . ?
C8' C9' H9' 108.7 . . ?
C10' C9' H9' 108.7 . . ?
N2' C10' C11' 104.7(4) . . ?
N2' C10' C12' 110.8(4) . . ?
C11' C10' C12' 107.7(4) . . ?
N2' C10' C9' 111.9(4) . . ?
C11' C10' C9' 111.0(4) . . ?
C12' C10' C9' 110.6(4) . . ?
O4' C11' O3' 118.7(4) . . ?
O4' C11' C10' 124.2(4) . . ?
O3' C11' C10' 117.1(4) . . ?
C13' C12' C10' 114.1(4) . . ?
C13' C12' H12A 108.7 . . ?
C10' C12' H12A 108.7 . . ?
C13' C12' H12B 108.7 . . ?
C10' C12' H12B 108.7 . . ?
H12A C12' H12B 107.6 . . ?
C14' C13' C18' 118.0(6) . . ?
C14' C13' C12' 121.9(6) . . ?
C18' C13' C12' 120.1(5) . . ?
C13' C14' C15' 120.1(7) . . ?
C13' C14' H14' 119.9 . . ?
C15' C14' H14' 119.9 . . ?
C16' C15' C14' 120.5(7) . . ?
C16' C15' H15' 119.8 . . ?
C14' C15' H15' 119.8 . . ?
C15' C16' C17' 119.6(8) . . ?
C15' C16' H16' 120.2 . . ?
C17' C16' H16' 120.2 . . ?
C18' C17' C16' 120.2(8) . . ?
C18' C17' H17' 119.9 . . ?
C16' C17' H17' 119.9 . . ?
C17' C18' C13' 121.5(7) . . ?
C17' C18' H18' 119.2 . . ?
C13' C18' H18' 119.2 . . ?
C20' C19' C24' 117.9(5) . . ?
C20' C19' C9' 120.3(4) . . ?
C24' C19' C9' 121.9(4) . . ?
C21' C20' C19' 121.0(5) . . ?
C21' C20' H20' 119.5 . . ?
C19' C20' H20' 119.5 . . ?
C22' C21' C20' 120.5(6) . . ?
C22' C21' H21' 119.8 . . ?
C20' C21' H21' 119.8 . . ?
C21' C22' C23' 120.1(5) . . ?
C21' C22' H22' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0(5) . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C19' 120.5(5) . . ?
C23' C24' H24' 119.7 . . ?
C19' C24' H24' 119.7 . . ?
O5' C25' N2' 122.5(5) . . ?
O5' C25' C26' 121.5(5) . . ?
N2' C25' C26' 115.9(4) . . ?
C27' C26' C31' 119.0(5) . . ?
C27' C26' C25' 118.3(5) . . ?
C31' C26' C25' 122.7(5) . . ?
C26' C27' C28' 120.5(6) . . ?
C26' C27' H27' 119.8 . . ?
C28' C27' H27' 119.8 . . ?
C29' C28' C27' 118.8(5) . . ?
C29' C28' H28' 120.6 . . ?
C27' C28' H28' 120.6 . . ?
F1' C29' C30' 117.9(5) . . ?
F1' C29' C28' 119.3(5) . . ?
C30' C29' C28' 122.7(5) . . ?
C29' C30' C31' 117.8(5) . . ?
C29' C30' H30' 121.1 . . ?
C31' C30' H30' 121.1 . . ?
C26' C31' C30' 121.2(5) . . ?
C26' C31' H31' 119.4 . . ?
C30' C31' H31' 119.4 . . ?
C37' C32' C33' 121.5(7) . . ?
C37' C32' S1' 119.2(5) . . ?
C33' C32' S1' 119.3(6) . . ?
C32' C33' C34' 117.8(8) . . ?
C32' C33' H33' 121.1 . . ?
C34' C33' H33' 121.1 . . ?
C35' C34' C33' 122.7(8) . . ?
C35' C34' H34' 118.6 . . ?
C33' C34' H34' 118.6 . . ?
C34' C35' C36' 117.4(7) . . ?
C34' C35' C38' 121.6(9) . . ?
C36' C35' C38' 121.0(10) . . ?
C35' C36' C37' 121.4(8) . . ?
C35' C36' H36' 119.3 . . ?
C37' C36' H36' 119.3 . . ?
C32' C37' C36' 119.1(7) . . ?
C32' C37' H37' 120.4 . . ?
C36' C37' H37' 120.4 . . ?
C35' C38' H38A 109.5 . . ?
C35' C38' H38B 109.5 . . ?
H38A C38' H38B 109.5 . . ?
C35' C38' H38C 109.5 . . ?
H38A C38' H38C 109.5 . . ?
H38B C38' H38C 109.5 . . ?
O1 S1 O2 120.3(3) . . ?
O1 S1 N1 105.3(2) . . ?
O2 S1 N1 106.0(3) . . ?
O1 S1 C32 110.7(3) . . ?
O2 S1 C32 109.2(3) . . ?
N1 S1 C32 103.9(2) . . ?
C11 O3 C7 116.5(4) . . ?
C5 N1 C8 106.0(4) . . ?
C5 N1 S1 119.6(3) . . ?
C8 N1 S1 120.5(3) . . ?
C25 N2 C10 124.6(4) . . ?
C25 N2 H2 121(3) . . ?
C10 N2 H2 115(3) . . ?
C2 C1 C6 117.7(7) . . ?
C2 C1 H1 121.1 . . ?
C6 C1 H1 121.1 . . ?
C1 C2 C3 120.9(6) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 N1 110.0(4) . . ?
C4 C5 N1 129.5(6) . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 C7 104.6(5) . . ?
C1 C6 C7 134.1(6) . . ?
C8 C7 O3 124.9(5) . . ?
C8 C7 C6 111.6(5) . . ?
O3 C7 C6 123.2(5) . . ?
C7 C8 N1 107.8(4) . . ?
C7 C8 C9 123.0(5) . . ?
N1 C8 C9 127.4(4) . . ?
C8 C9 C19 116.3(4) . . ?
C8 C9 C10 104.5(4) . . ?
C19 C9 C10 111.5(4) . . ?
C8 C9 H9 108.1 . . ?
C19 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
N2 C10 C11 104.6(4) . . ?
N2 C10 C12 111.7(4) . . ?
C11 C10 C12 107.8(4) . . ?
N2 C10 C9 111.3(4) . . ?
C11 C10 C9 110.9(4) . . ?
C12 C10 C9 110.3(4) . . ?
O4 C11 O3 118.8(4) . . ?
O4 C11 C10 124.0(5) . . ?
O3 C11 C10 117.1(4) . . ?
C13 C12 C10 114.7(4) . . ?
C13 C12 H12C 108.6 . . ?
C10 C12 H12C 108.6 . . ?
C13 C12 H12D 108.6 . . ?
C10 C12 H12D 108.6 . . ?
H12C C12 H12D 107.6 . . ?
C18 C13 C14 118.5(6) . . ?
C18 C13 C12 119.3(6) . . ?
C14 C13 C12 122.2(5) . . ?
C13 C14 C15 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.2(9) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118.7(8) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 121.6(9) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 120.2(8) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C24 C19 C20 118.4(5) . . ?
C24 C19 C9 121.4(4) . . ?
C20 C19 C9 120.1(5) . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O5 C25 N2 122.8(5) . . ?
O5 C25 C26 122.2(5) . . ?
N2 C25 C26 115.0(4) . . ?
C31 C26 C27 119.0(5) . . ?
C31 C26 C25 123.1(4) . . ?
C27 C26 C25 117.8(5) . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 F1 118.5(5) . . ?
C28 C29 C30 123.8(5) . . ?
F1 C29 C30 117.7(5) . . ?
C29 C30 C31 117.8(5) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C26 C31 C30 120.9(5) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C37 119.8(6) . . ?
C33 C32 S1 120.2(5) . . ?
C37 C32 S1 119.8(5) . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 121.3(6) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.3(7) . . ?
C34 C35 C38 120.5(7) . . ?
C36 C35 C38 121.1(7) . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C32 120.4(6) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C35 C38 H38D 109.5 . . ?
C35 C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C35 C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1' S1' N1' C8' 38.4(4) . . . . ?
O2' S1' N1' C8' 167.8(4) . . . . ?
C32' S1' N1' C8' -78.0(4) . . . . ?
O1' S1' N1' C5' -174.6(4) . . . . ?
O2' S1' N1' C5' -45.3(4) . . . . ?
C32' S1' N1' C5' 69.0(4) . . . . ?
C6' C1' C2' C3' -0.4(9) . . . . ?
C1' C2' C3' C4' 1.4(10) . . . . ?
C2' C3' C4' C5' -2.0(9) . . . . ?
C3' C4' C5' C6' 1.7(8) . . . . ?
C3' C4' C5' N1' 179.9(5) . . . . ?
C8' N1' C5' C6' -1.9(5) . . . . ?
S1' N1' C5' C6' -153.9(3) . . . . ?
C8' N1' C5' C4' 179.7(5) . . . . ?
S1' N1' C5' C4' 27.8(7) . . . . ?
C2' C1' C6' C5' 0.1(8) . . . . ?
C2' C1' C6' C7' 180.0(6) . . . . ?
C4' C5' C6' C1' -0.8(8) . . . . ?
N1' C5' C6' C1' -179.4(4) . . . . ?
C4' C5' C6' C7' 179.3(5) . . . . ?
N1' C5' C6' C7' 0.8(5) . . . . ?
C11' O3' C7' C8' -8.1(7) . . . . ?
C11' O3' C7' C6' 171.2(4) . . . . ?
C1' C6' C7' C8' -179.0(5) . . . . ?
C5' C6' C7' C8' 0.8(6) . . . . ?
C1' C6' C7' O3' 1.6(9) . . . . ?
C5' C6' C7' O3' -178.5(4) . . . . ?
O3' C7' C8' N1' 177.3(4) . . . . ?
C6' C7' C8' N1' -2.0(6) . . . . ?
O3' C7' C8' C9' 2.5(8) . . . . ?
C6' C7' C8' C9' -176.8(4) . . . . ?
C5' N1' C8' C7' 2.4(5) . . . . ?
S1' N1' C8' C7' 153.6(4) . . . . ?
C5' N1' C8' C9' 176.8(5) . . . . ?
S1' N1' C8' C9' -32.1(6) . . . . ?
C7' C8' C9' C19' -95.9(6) . . . . ?
N1' C8' C9' C19' 90.5(5) . . . . ?
C7' C8' C9' C10' 26.9(6) . . . . ?
N1' C8' C9' C10' -146.7(4) . . . . ?
C25' N2' C10' C11' 175.7(5) . . . . ?
C25' N2' C10' C12' 59.9(6) . . . . ?
C25' N2' C10' C9' -64.1(6) . . . . ?
C19' C9' C10' N2' -42.6(5) . . . . ?
C8' C9' C10' N2' -165.9(3) . . . . ?
C19' C9' C10' C11' 74.0(5) . . . . ?
C8' C9' C10' C11' -49.4(5) . . . . ?
C19' C9' C10' C12' -166.6(4) . . . . ?
C8' C9' C10' C12' 70.0(4) . . . . ?
C7' O3' C11' O4' 163.6(5) . . . . ?
C7' O3' C11' C10' -19.5(6) . . . . ?
N2' C10' C11' O4' -12.5(6) . . . . ?
C12' C10' C11' O4' 105.4(5) . . . . ?
C9' C10' C11' O4' -133.4(5) . . . . ?
N2' C10' C11' O3' 170.8(4) . . . . ?
C12' C10' C11' O3' -71.3(5) . . . . ?
C9' C10' C11' O3' 49.9(5) . . . . ?
N2' C10' C12' C13' 55.5(6) . . . . ?
C11' C10' C12' C13' -58.4(5) . . . . ?
C9' C10' C12' C13' -179.9(4) . . . . ?
C10' C12' C13' C14' 88.9(6) . . . . ?
C10' C12' C13' C18' -90.9(6) . . . . ?
C18' C13' C14' C15' 2.1(10) . . . . ?
C12' C13' C14' C15' -177.8(6) . . . . ?
C13' C14' C15' C16' -0.7(12) . . . . ?
C14' C15' C16' C17' -0.4(14) . . . . ?
C15' C16' C17' C18' 0.1(15) . . . . ?
C16' C17' C18' C13' 1.3(13) . . . . ?
C14' C13' C18' C17' -2.4(10) . . . . ?
C12' C13' C18' C17' 177.4(7) . . . . ?
C8' C9' C19' C20' -133.4(5) . . . . ?
C10' C9' C19' C20' 108.0(5) . . . . ?
C8' C9' C19' C24' 46.1(6) . . . . ?
C10' C9' C19' C24' -72.5(6) . . . . ?
C24' C19' C20' C21' -1.3(8) . . . . ?
C9' C19' C20' C21' 178.2(5) . . . . ?
C19' C20' C21' C22' 2.2(10) . . . . ?
C20' C21' C22' C23' -0.9(10) . . . . ?
C21' C22' C23' C24' -1.3(10) . . . . ?
C22' C23' C24' C19' 2.2(8) . . . . ?
C20' C19' C24' C23' -0.9(7) . . . . ?
C9' C19' C24' C23' 179.6(5) . . . . ?
C10' N2' C25' O5' 7.4(8) . . . . ?
C10' N2' C25' C26' -171.2(4) . . . . ?
O5' C25' C26' C27' 25.2(8) . . . . ?
N2' C25' C26' C27' -156.2(5) . . . . ?
O5' C25' C26' C31' -152.4(6) . . . . ?
N2' C25' C26' C31' 26.3(7) . . . . ?
C31' C26' C27' C28' -0.4(9) . . . . ?
C25' C26' C27' C28' -178.1(6) . . . . ?
C26' C27' C28' C29' 0.5(11) . . . . ?
C27' C28' C29' F1' 179.1(6) . . . . ?
C27' C28' C29' C30' -0.2(11) . . . . ?
F1' C29' C30' C31' -179.5(5) . . . . ?
C28' C29' C30' C31' -0.2(10) . . . . ?
C27' C26' C31' C30' 0.0(8) . . . . ?
C25' C26' C31' C30' 177.6(5) . . . . ?
C29' C30' C31' C26' 0.3(9) . . . . ?
O1' S1' C32' C37' 170.3(4) . . . . ?
O2' S1' C32' C37' 36.4(5) . . . . ?
N1' S1' C32' C37' -76.1(5) . . . . ?
O1' S1' C32' C33' -12.2(6) . . . . ?
O2' S1' C32' C33' -146.2(5) . . . . ?
N1' S1' C32' C33' 101.3(5) . . . . ?
C37' C32' C33' C34' 0.8(10) . . . . ?
S1' C32' C33' C34' -176.6(5) . . . . ?
C32' C33' C34' C35' 0.0(12) . . . . ?
C33' C34' C35' C36' -1.6(12) . . . . ?
C33' C34' C35' C38' 178.0(8) . . . . ?
C34' C35' C36' C37' 2.4(11) . . . . ?
C38' C35' C36' C37' -177.2(7) . . . . ?
C33' C32' C37' C36' 0.0(9) . . . . ?
S1' C32' C37' C36' 177.4(5) . . . . ?
C35' C36' C37' C32' -1.7(10) . . . . ?
O1 S1 N1 C5 178.1(4) . . . . ?
O2 S1 N1 C5 -53.3(5) . . . . ?
C32 S1 N1 C5 61.7(5) . . . . ?
O1 S1 N1 C8 43.5(4) . . . . ?
O2 S1 N1 C8 172.1(4) . . . . ?
C32 S1 N1 C8 -72.9(4) . . . . ?
C6 C1 C2 C3 0.8(11) . . . . ?
C1 C2 C3 C4 -1.1(13) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C3 C4 C5 N1 177.3(6) . . . . ?
C8 N1 C5 C6 -1.3(6) . . . . ?
S1 N1 C5 C6 -141.6(4) . . . . ?
C8 N1 C5 C4 -179.5(6) . . . . ?
S1 N1 C5 C4 40.1(8) . . . . ?
C4 C5 C6 C1 0.6(9) . . . . ?
N1 C5 C6 C1 -177.8(5) . . . . ?
C4 C5 C6 C7 178.7(6) . . . . ?
N1 C5 C6 C7 0.2(6) . . . . ?
C2 C1 C6 C5 -0.6(9) . . . . ?
C2 C1 C6 C7 -178.0(7) . . . . ?
C11 O3 C7 C8 -14.1(7) . . . . ?
C11 O3 C7 C6 160.8(5) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C1 C6 C7 C8 178.7(6) . . . . ?
C5 C6 C7 O3 -174.5(5) . . . . ?
C1 C6 C7 O3 3.2(11) . . . . ?
O3 C7 C8 N1 173.7(5) . . . . ?
C6 C7 C8 N1 -1.8(6) . . . . ?
O3 C7 C8 C9 8.1(8) . . . . ?
C6 C7 C8 C9 -167.3(5) . . . . ?
C5 N1 C8 C7 1.8(5) . . . . ?
S1 N1 C8 C7 141.8(4) . . . . ?
C5 N1 C8 C9 166.6(5) . . . . ?
S1 N1 C8 C9 -53.5(7) . . . . ?
C7 C8 C9 C19 -98.4(6) . . . . ?
N1 C8 C9 C19 99.0(6) . . . . ?
C7 C8 C9 C10 24.9(6) . . . . ?
N1 C8 C9 C10 -137.7(5) . . . . ?
C25 N2 C10 C11 -179.5(5) . . . . ?
C25 N2 C10 C12 64.2(6) . . . . ?
C25 N2 C10 C9 -59.7(6) . . . . ?
C8 C9 C10 N2 -165.9(4) . . . . ?
C19 C9 C10 N2 -39.5(5) . . . . ?
C8 C9 C10 C11 -49.9(5) . . . . ?
C19 C9 C10 C11 76.5(5) . . . . ?
C8 C9 C10 C12 69.5(5) . . . . ?
C19 C9 C10 C12 -164.2(4) . . . . ?
C7 O3 C11 O4 166.5(5) . . . . ?
C7 O3 C11 C10 -16.3(6) . . . . ?
N2 C10 C11 O4 -13.1(7) . . . . ?
C12 C10 C11 O4 106.0(5) . . . . ?
C9 C10 C11 O4 -133.2(5) . . . . ?
N2 C10 C11 O3 170.0(4) . . . . ?
C12 C10 C11 O3 -71.0(5) . . . . ?
C9 C10 C11 O3 49.9(6) . . . . ?
N2 C10 C12 C13 49.4(6) . . . . ?
C11 C10 C12 C13 -65.0(6) . . . . ?
C9 C10 C12 C13 173.8(4) . . . . ?
C10 C12 C13 C18 -101.2(6) . . . . ?
C10 C12 C13 C14 80.1(6) . . . . ?
C18 C13 C14 C15 1.3(9) . . . . ?
C12 C13 C14 C15 -180.0(6) . . . . ?
C13 C14 C15 C16 -1.3(12) . . . . ?
C14 C15 C16 C17 0.6(15) . . . . ?
C15 C16 C17 C18 0.1(16) . . . . ?
C14 C13 C18 C17 -0.7(10) . . . . ?
C12 C13 C18 C17 -179.4(7) . . . . ?
C16 C17 C18 C13 -0.1(14) . . . . ?
C8 C9 C19 C24 47.0(7) . . . . ?
C10 C9 C19 C24 -72.6(6) . . . . ?
C8 C9 C19 C20 -136.2(5) . . . . ?
C10 C9 C19 C20 104.2(5) . . . . ?
C24 C19 C20 C21 0.0(9) . . . . ?
C9 C19 C20 C21 -176.9(5) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C20 C21 C22 C23 -0.4(12) . . . . ?
C21 C22 C23 C24 0.0(12) . . . . ?
C22 C23 C24 C19 0.3(11) . . . . ?
C20 C19 C24 C23 -0.3(9) . . . . ?
C9 C19 C24 C23 176.5(6) . . . . ?
C10 N2 C25 O5 -6.6(9) . . . . ?
C10 N2 C25 C26 171.8(4) . . . . ?
O5 C25 C26 C31 145.9(6) . . . . ?
N2 C25 C26 C31 -32.6(7) . . . . ?
O5 C25 C26 C27 -30.3(8) . . . . ?
N2 C25 C26 C27 151.2(5) . . . . ?
C31 C26 C27 C28 0.9(8) . . . . ?
C25 C26 C27 C28 177.2(5) . . . . ?
C26 C27 C28 C29 -1.4(9) . . . . ?
C27 C28 C29 F1 -178.5(5) . . . . ?
C27 C28 C29 C30 1.5(9) . . . . ?
C28 C29 C30 C31 -0.9(9) . . . . ?
F1 C29 C30 C31 179.1(5) . . . . ?
C27 C26 C31 C30 -0.3(8) . . . . ?
C25 C26 C31 C30 -176.4(5) . . . . ?
C29 C30 C31 C26 0.3(8) . . . . ?
O1 S1 C32 C33 -20.9(5) . . . . ?
O2 S1 C32 C33 -155.6(5) . . . . ?
N1 S1 C32 C33 91.7(5) . . . . ?
O1 S1 C32 C37 164.0(4) . . . . ?
O2 S1 C32 C37 29.3(5) . . . . ?
N1 S1 C32 C37 -83.4(5) . . . . ?
C37 C32 C33 C34 1.8(9) . . . . ?
S1 C32 C33 C34 -173.2(5) . . . . ?
C32 C33 C34 C35 0.0(11) . . . . ?
C33 C34 C35 C36 -2.1(10) . . . . ?
C33 C34 C35 C38 178.3(7) . . . . ?
C34 C35 C36 C37 2.5(10) . . . . ?
C38 C35 C36 C37 -177.9(6) . . . . ?
C35 C36 C37 C32 -0.8(10) . . . . ?
C33 C32 C37 C36 -1.4(9) . . . . ?
S1 C32 C37 C36 173.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O4 0.86(5) 2.16(4) 2.611(6) 112(4) .
N2' H2' O4' 0.82(5) 2.18(5) 2.608(5) 113(4) .

_refine_diff_density_max         0.193
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.032



####################################################################### 
# 
# 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_202106188
_database_code_depnum_ccdc_archive 'CCDC 2102388'
loop_
_audit_author_name
_audit_author_address
'Shupei Yuan'
; Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N O3 S'
_chemical_formula_weight         489.56

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.0702(4)
_cell_length_b                   11.9626(8)
_cell_length_c                   12.1903(7)
_cell_angle_alpha                117.754(6)
_cell_angle_beta                 91.918(4)
_cell_angle_gamma                96.198(4)
_cell_volume                     1286.10(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.377
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18465
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.117
_diffrn_reflns_theta_max         71.041
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 0.908
_reflns_number_total             8825
_reflns_number_gt                7897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.789
_reflns_Friedel_fraction_full    0.817

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+0.0729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8825
_refine_ls_number_parameters     657
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.28966(12) 0.70386(12) 0.25732(12) 0.0684(3) Uani 1 1 d . . . . .
O1 O -0.1393(3) 0.3975(3) 0.0401(3) 0.0523(7) Uani 1 1 d . . . . .
O2 O 0.0624(3) 0.3413(3) 0.0284(3) 0.0524(7) Uani 1 1 d . . . . .
O3 O 0.1746(3) 0.6499(3) 0.4625(3) 0.0647(8) Uani 1 1 d . . . . .
N1 N 0.1579(3) 0.5041(3) 0.2590(3) 0.0470(7) Uani 1 1 d D . . . .
H1 H 0.193(4) 0.448(3) 0.200(3) 0.033(9) Uiso 1 1 d D . . . .
C1 C -0.4409(5) 0.3677(5) -0.0197(5) 0.0639(11) Uani 1 1 d . . . . .
H1A H -0.4067 0.2924 -0.0687 0.077 Uiso 1 1 calc R U . . .
C2 C -0.5753(5) 0.3764(7) -0.0351(6) 0.0815(17) Uani 1 1 d . . . . .
H2 H -0.6326 0.3061 -0.0944 0.098 Uiso 1 1 calc R U . . .
C3 C -0.6261(5) 0.4914(8) 0.0386(6) 0.0854(18) Uani 1 1 d . . . . .
H3 H -0.7161 0.4966 0.0251 0.102 Uiso 1 1 calc R U . . .
C4 C -0.5461(5) 0.5945(7) 0.1289(6) 0.0773(15) Uani 1 1 d . . . . .
H4 H -0.5808 0.6692 0.1782 0.093 Uiso 1 1 calc R U . . .
C5 C -0.4104(4) 0.5858(5) 0.1460(4) 0.0622(11) Uani 1 1 d . . . . .
C6 C -0.3574(4) 0.4745(4) 0.0715(4) 0.0535(9) Uani 1 1 d . . . . .
C7 C -0.2170(4) 0.4923(4) 0.1051(4) 0.0521(9) Uani 1 1 d . . . . .
C8 C -0.1665(4) 0.6050(4) 0.2019(4) 0.0549(10) Uani 1 1 d . . . . .
C9 C -0.0237(4) 0.6340(4) 0.2569(4) 0.0498(9) Uani 1 1 d . . . . .
H9 H -0.0226 0.6864 0.3472 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0159(4) 0.5006(4) 0.2312(3) 0.0461(8) Uani 1 1 d . . . . .
C11 C -0.0151(4) 0.4068(3) 0.0917(3) 0.0435(8) Uani 1 1 d . . . . .
C12 C -0.0692(4) 0.4485(4) 0.3060(4) 0.0525(9) Uani 1 1 d . . . . .
H12A H -0.0414 0.5023 0.3939 0.063 Uiso 1 1 calc R U . . .
H12B H -0.1625 0.4562 0.2922 0.063 Uiso 1 1 calc R U . . .
C13 C -0.0602(4) 0.3120(4) 0.2746(4) 0.0554(10) Uani 1 1 d . . . . .
C14 C 0.0350(5) 0.2824(6) 0.3381(6) 0.0774(14) Uani 1 1 d . . . . .
H14 H 0.0948 0.3476 0.4005 0.093 Uiso 1 1 calc R U . . .
C15 C 0.0424(8) 0.1576(8) 0.3102(9) 0.103(2) Uani 1 1 d . . . . .
H15 H 0.1061 0.1392 0.3541 0.123 Uiso 1 1 calc R U . . .
C16 C -0.0449(10) 0.0601(8) 0.2169(9) 0.107(3) Uani 1 1 d . . . . .
H16 H -0.0396 -0.0242 0.1974 0.128 Uiso 1 1 calc R U . . .
C17 C -0.1386(9) 0.0872(6) 0.1536(6) 0.097(2) Uani 1 1 d . . . . .
H17 H -0.1974 0.0213 0.0908 0.116 Uiso 1 1 calc R U . . .
C18 C -0.1473(6) 0.2134(5) 0.1821(5) 0.0749(14) Uani 1 1 d . . . . .
H18 H -0.2122 0.2310 0.1385 0.090 Uiso 1 1 calc R U . . .
C19 C 0.0680(4) 0.7076(4) 0.2098(4) 0.0550(10) Uani 1 1 d . . . . .
C20 C 0.0461(6) 0.6923(5) 0.0898(5) 0.0706(13) Uani 1 1 d . . . . .
H20 H -0.0247 0.6337 0.0356 0.085 Uiso 1 1 calc R U . . .
C21 C 0.1300(8) 0.7646(6) 0.0507(6) 0.0870(17) Uani 1 1 d . . . . .
H21 H 0.1141 0.7550 -0.0291 0.104 Uiso 1 1 calc R U . . .
C22 C 0.2365(7) 0.8504(6) 0.1298(7) 0.0900(18) Uani 1 1 d . . . . .
H22 H 0.2940 0.8969 0.1029 0.108 Uiso 1 1 calc R U . . .
C23 C 0.2570(6) 0.8666(5) 0.2485(7) 0.0813(16) Uani 1 1 d . . . . .
H23 H 0.3281 0.9252 0.3022 0.098 Uiso 1 1 calc R U . . .
C24 C 0.1737(5) 0.7973(4) 0.2890(5) 0.0630(11) Uani 1 1 d . . . . .
H24 H 0.1882 0.8107 0.3702 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2235(4) 0.5700(4) 0.3739(4) 0.0510(9) Uani 1 1 d . . . . .
C26 C 0.3602(4) 0.5363(5) 0.3891(4) 0.0573(10) Uani 1 1 d . . . . .
C27 C 0.4437(6) 0.6224(6) 0.4937(6) 0.0810(15) Uani 1 1 d . . . . .
H27 H 0.4173 0.7000 0.5482 0.097 Uiso 1 1 calc R U . . .
C28 C 0.5687(6) 0.5917(10) 0.5168(7) 0.107(3) Uani 1 1 d . . . . .
H28 H 0.6250 0.6498 0.5869 0.129 Uiso 1 1 calc R U . . .
C29 C 0.6085(5) 0.4793(11) 0.4392(8) 0.107(3) Uani 1 1 d . . . . .
H29 H 0.6905 0.4592 0.4568 0.128 Uiso 1 1 calc R U . . .
C30 C 0.5275(6) 0.3956(9) 0.3349(7) 0.105(2) Uani 1 1 d . . . . .
H30 H 0.5556 0.3190 0.2801 0.126 Uiso 1 1 calc R U . . .
C31 C 0.4038(5) 0.4233(6) 0.3093(5) 0.0815(16) Uani 1 1 d . . . . .
H31 H 0.3496 0.3651 0.2377 0.098 Uiso 1 1 calc R U . . .
S1' S 1.00323(12) 0.63874(11) 0.67516(10) 0.0651(3) Uani 1 1 d . . . . .
O1' O 0.7999(3) 0.9252(3) 0.8300(3) 0.0673(9) Uani 1 1 d . . . . .
O2' O 0.8190(3) 1.1207(3) 0.8584(3) 0.0748(10) Uani 1 1 d . . . . .
O3' O 1.1507(4) 1.0195(3) 0.5618(3) 0.0702(9) Uani 1 1 d . . . . .
N1' N 1.0231(3) 1.1052(3) 0.7213(3) 0.0506(8) Uani 1 1 d . . . . .
H1' H 1.009(5) 1.176(5) 0.784(4) 0.049(11) Uiso 1 1 d . . . . .
C1' C 0.6746(6) 0.6923(7) 0.8502(5) 0.0836(17) Uani 1 1 d . . . . .
H1'A H 0.6273 0.7609 0.8901 0.100 Uiso 1 1 calc R U . . .
C2' C 0.6320(7) 0.5746(8) 0.8428(6) 0.098(2) Uani 1 1 d . . . . .
H2' H 0.5544 0.5636 0.8780 0.118 Uiso 1 1 calc R U . . .
C3' C 0.7044(9) 0.4716(8) 0.7829(7) 0.107(3) Uani 1 1 d . . . . .
H3' H 0.6737 0.3935 0.7787 0.128 Uiso 1 1 calc R U . . .
C4' C 0.8186(7) 0.4843(6) 0.7308(6) 0.0892(19) Uani 1 1 d . . . . .
H4' H 0.8662 0.4158 0.6914 0.107 Uiso 1 1 calc R U . . .
C5' C 0.8624(6) 0.6016(5) 0.7378(4) 0.0679(13) Uani 1 1 d . . . . .
C6' C 0.7924(5) 0.7035(5) 0.7948(4) 0.0663(13) Uani 1 1 d . . . . .
C7' C 0.8550(5) 0.8113(5) 0.7832(4) 0.0604(11) Uani 1 1 d . . . . .
C8' C 0.9669(4) 0.7933(4) 0.7251(4) 0.0548(10) Uani 1 1 d . . . . .
C9' C 1.0493(4) 0.8937(4) 0.7071(4) 0.0514(9) Uani 1 1 d . . . . .
H9' H 1.0843 0.8525 0.6256 0.062 Uiso 1 1 calc R U . . .
C10' C 0.9520(4) 0.9845(4) 0.7035(4) 0.0491(9) Uani 1 1 d . . . . .
C11' C 0.8547(4) 1.0204(4) 0.8055(4) 0.0570(10) Uani 1 1 d . . . . .
C12' C 0.8626(5) 0.9140(4) 0.5761(4) 0.0573(10) Uani 1 1 d . . . . .
H12C H 0.9213 0.8852 0.5096 0.069 Uiso 1 1 calc R U . . .
H12D H 0.8104 0.8388 0.5718 0.069 Uiso 1 1 calc R U . . .
C13' C 0.7675(5) 0.9913(4) 0.5522(4) 0.0582(10) Uani 1 1 d . . . . .
C14' C 0.6374(5) 0.9893(6) 0.5847(6) 0.0812(15) Uani 1 1 d . . . . .
H14' H 0.6084 0.9405 0.6228 0.097 Uiso 1 1 calc R U . . .
C15' C 0.5499(6) 1.0588(9) 0.5614(8) 0.109(2) Uani 1 1 d . . . . .
H15' H 0.4624 1.0560 0.5831 0.131 Uiso 1 1 calc R U . . .
C16' C 0.5921(7) 1.1318(8) 0.5062(8) 0.101(2) Uani 1 1 d . . . . .
H16' H 0.5341 1.1801 0.4918 0.121 Uiso 1 1 calc R U . . .
C17' C 0.7204(6) 1.1330(7) 0.4725(6) 0.0863(16) Uani 1 1 d . . . . .
H17' H 0.7492 1.1812 0.4339 0.104 Uiso 1 1 calc R U . . .
C18' C 0.8069(5) 1.0632(6) 0.4953(5) 0.0707(12) Uani 1 1 d . . . . .
H18' H 0.8937 1.0649 0.4718 0.085 Uiso 1 1 calc R U . . .
C19' C 1.1679(4) 0.9593(4) 0.8057(4) 0.0525(9) Uani 1 1 d . . . . .
C20' C 1.1520(5) 1.0274(5) 0.9320(4) 0.0651(11) Uani 1 1 d . . . . .
H20' H 1.0661 1.0345 0.9578 0.078 Uiso 1 1 calc R U . . .
C21' C 1.2617(6) 1.0845(6) 1.0196(5) 0.0786(15) Uani 1 1 d . . . . .
H21' H 1.2491 1.1302 1.1036 0.094 Uiso 1 1 calc R U . . .
C22' C 1.3892(6) 1.0741(7) 0.9832(7) 0.0894(18) Uani 1 1 d . . . . .
H22' H 1.4631 1.1102 1.0423 0.107 Uiso 1 1 calc R U . . .
C23' C 1.4062(6) 1.0113(9) 0.8614(8) 0.104(2) Uani 1 1 d . . . . .
H23' H 1.4927 1.0068 0.8366 0.125 Uiso 1 1 calc R U . . .
C24' C 1.2969(5) 0.9527(6) 0.7715(6) 0.0795(15) Uani 1 1 d . . . . .
H24' H 1.3112 0.9088 0.6878 0.095 Uiso 1 1 calc R U . . .
C25' C 1.1145(4) 1.1141(4) 0.6468(4) 0.0504(9) Uani 1 1 d . . . . .
C26' C 1.1712(4) 1.2448(4) 0.6705(4) 0.0503(8) Uani 1 1 d . . . . .
C27' C 1.2661(6) 1.2555(6) 0.5953(7) 0.0812(16) Uani 1 1 d . . . . .
H27' H 1.2933 1.1818 0.5337 0.097 Uiso 1 1 calc R U . . .
C28' C 1.3212(6) 1.3714(7) 0.6090(9) 0.102(2) Uani 1 1 d . . . . .
H28' H 1.3842 1.3759 0.5566 0.122 Uiso 1 1 calc R U . . .
C29' C 1.2837(7) 1.4796(6) 0.6993(7) 0.0879(18) Uani 1 1 d . . . . .
H29' H 1.3213 1.5588 0.7096 0.105 Uiso 1 1 calc R U . . .
C30' C 1.1917(8) 1.4721(6) 0.7740(6) 0.094(2) Uani 1 1 d . . . . .
H30' H 1.1668 1.5468 0.8361 0.112 Uiso 1 1 calc R U . . .
C31' C 1.1331(7) 1.3551(5) 0.7604(5) 0.0736(14) Uani 1 1 d . . . . .
H31' H 1.0684 1.3517 0.8119 0.088 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 C8 1.738(4) . ?
S1 C5 1.746(5) . ?
O1 C11 1.351(5) . ?
O1 C7 1.387(5) . ?
O2 C11 1.195(5) . ?
O3 C25 1.223(5) . ?
N1 C25 1.349(5) . ?
N1 C10 1.450(5) . ?
N1 H1 0.84(2) . ?
C1 C2 1.382(7) . ?
C1 C6 1.399(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.411(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(7) . ?
C6 C7 1.424(6) . ?
C7 C8 1.341(6) . ?
C8 C9 1.499(6) . ?
C9 C19 1.512(6) . ?
C9 C10 1.576(6) . ?
C9 H9 0.9800 . ?
C10 C11 1.536(5) . ?
C10 C12 1.556(6) . ?
C12 C13 1.508(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.380(7) . ?
C13 C14 1.388(7) . ?
C14 C15 1.379(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.392(6) . ?
C19 C20 1.395(7) . ?
C20 C21 1.393(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.505(6) . ?
C26 C31 1.377(8) . ?
C26 C27 1.383(7) . ?
C27 C28 1.404(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.349(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.361(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
S1' C8' 1.742(5) . ?
S1' C5' 1.744(5) . ?
O1' C11' 1.371(6) . ?
O1' C7' 1.396(6) . ?
O2' C11' 1.173(6) . ?
O3' C25' 1.228(5) . ?
N1' C25' 1.346(5) . ?
N1' C10' 1.456(5) . ?
N1' H1' 0.87(5) . ?
C1' C2' 1.387(10) . ?
C1' C6' 1.409(7) . ?
C1' H1'A 0.9300 . ?
C2' C3' 1.405(12) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.360(10) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.388(8) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.377(8) . ?
C6' C7' 1.442(7) . ?
C7' C8' 1.335(6) . ?
C8' C9' 1.491(6) . ?
C9' C19' 1.520(6) . ?
C9' C10' 1.553(6) . ?
C9' H9' 0.9800 . ?
C10' C11' 1.538(5) . ?
C10' C12' 1.567(6) . ?
C12' C13' 1.510(7) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13' C18' 1.371(7) . ?
C13' C14' 1.382(7) . ?
C14' C15' 1.382(10) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.372(11) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.370(9) . ?
C16' H16' 0.9300 . ?
C17' C18' 1.375(9) . ?
C17' H17' 0.9300 . ?
C18' H18' 0.9300 . ?
C19' C24' 1.377(7) . ?
C19' C20' 1.391(6) . ?
C20' C21' 1.381(7) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.371(9) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.344(11) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.393(9) . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C25' C26' 1.492(6) . ?
C26' C31' 1.372(6) . ?
C26' C27' 1.382(7) . ?
C27' C28' 1.368(9) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.356(10) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.346(10) . ?
C29' H29' 0.9300 . ?
C30' C31' 1.391(8) . ?
C30' H30' 0.9300 . ?
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
C8 S1 C5 91.0(2) . . ?
C11 O1 C7 118.3(3) . . ?
C25 N1 C10 124.3(3) . . ?
C25 N1 H1 121(3) . . ?
C10 N1 H1 114(3) . . ?
C2 C1 C6 118.5(5) . . ?
C2 C1 H1A 120.8 . . ?
C6 C1 H1A 120.8 . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 S1 112.2(3) . . ?
C4 C5 S1 126.8(4) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 C7 109.7(4) . . ?
C1 C6 C7 130.1(4) . . ?
C8 C7 O1 123.1(4) . . ?
C8 C7 C6 115.9(4) . . ?
O1 C7 C6 121.0(4) . . ?
C7 C8 C9 122.5(4) . . ?
C7 C8 S1 111.1(3) . . ?
C9 C8 S1 126.2(3) . . ?
C8 C9 C19 113.4(4) . . ?
C8 C9 C10 104.7(3) . . ?
C19 C9 C10 115.2(3) . . ?
C8 C9 H9 107.7 . . ?
C19 C9 H9 107.7 . . ?
C10 C9 H9 107.7 . . ?
N1 C10 C11 105.6(3) . . ?
N1 C10 C12 110.7(3) . . ?
C11 C10 C12 108.6(3) . . ?
N1 C10 C9 113.5(3) . . ?
C11 C10 C9 109.0(3) . . ?
C12 C10 C9 109.3(3) . . ?
O2 C11 O1 119.1(3) . . ?
O2 C11 C10 124.1(3) . . ?
O1 C11 C10 116.8(3) . . ?
C13 C12 C10 115.6(3) . . ?
C13 C12 H12A 108.4 . . ?
C10 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C10 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C18 C13 C14 118.3(5) . . ?
C18 C13 C12 120.6(5) . . ?
C14 C13 C12 121.0(4) . . ?
C15 C14 C13 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.4(6) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C24 C19 C20 118.4(5) . . ?
C24 C19 C9 119.9(4) . . ?
C20 C19 C9 121.7(4) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
O3 C25 N1 122.8(4) . . ?
O3 C25 C26 121.2(4) . . ?
N1 C25 C26 116.0(4) . . ?
C31 C26 C27 118.6(5) . . ?
C31 C26 C25 124.2(4) . . ?
C27 C26 C25 117.1(5) . . ?
C26 C27 C28 119.4(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 119.4(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.8(7) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 120.6(6) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C8' S1' C5' 91.2(2) . . ?
C11' O1' C7' 119.2(3) . . ?
C25' N1' C10' 123.5(3) . . ?
C25' N1' H1' 116(3) . . ?
C10' N1' H1' 120(3) . . ?
C2' C1' C6' 117.2(7) . . ?
C2' C1' H1'A 121.4 . . ?
C6' C1' H1'A 121.4 . . ?
C1' C2' C3' 121.0(6) . . ?
C1' C2' H2' 119.5 . . ?
C3' C2' H2' 119.5 . . ?
C4' C3' C2' 121.1(6) . . ?
C4' C3' H3' 119.4 . . ?
C2' C3' H3' 119.4 . . ?
C3' C4' C5' 118.5(8) . . ?
C3' C4' H4' 120.7 . . ?
C5' C4' H4' 120.7 . . ?
C6' C5' C4' 121.4(6) . . ?
C6' C5' S1' 112.1(4) . . ?
C4' C5' S1' 126.4(5) . . ?
C5' C6' C1' 120.8(5) . . ?
C5' C6' C7' 110.3(4) . . ?
C1' C6' C7' 128.9(6) . . ?
C8' C7' O1' 123.5(4) . . ?
C8' C7' C6' 115.3(5) . . ?
O1' C7' C6' 121.3(4) . . ?
C7' C8' C9' 123.8(4) . . ?
C7' C8' S1' 111.1(4) . . ?
C9' C8' S1' 125.1(3) . . ?
C8' C9' C19' 111.4(4) . . ?
C8' C9' C10' 106.6(3) . . ?
C19' C9' C10' 114.5(3) . . ?
C8' C9' H9' 108.0 . . ?
C19' C9' H9' 108.0 . . ?
C10' C9' H9' 108.0 . . ?
N1' C10' C11' 105.4(3) . . ?
N1' C10' C9' 112.2(3) . . ?
C11' C10' C9' 113.5(4) . . ?
N1' C10' C12' 111.1(4) . . ?
C11' C10' C12' 106.2(3) . . ?
C9' C10' C12' 108.3(3) . . ?
O2' C11' O1' 118.2(4) . . ?
O2' C11' C10' 124.6(4) . . ?
O1' C11' C10' 117.1(4) . . ?
C13' C12' C10' 115.9(3) . . ?
C13' C12' H12C 108.3 . . ?
C10' C12' H12C 108.3 . . ?
C13' C12' H12D 108.3 . . ?
C10' C12' H12D 108.3 . . ?
H12C C12' H12D 107.4 . . ?
C18' C13' C14' 118.2(5) . . ?
C18' C13' C12' 120.9(4) . . ?
C14' C13' C12' 120.9(5) . . ?
C15' C14' C13' 120.9(6) . . ?
C15' C14' H14' 119.6 . . ?
C13' C14' H14' 119.6 . . ?
C16' C15' C14' 120.0(6) . . ?
C16' C15' H15' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C17' C16' C15' 119.4(6) . . ?
C17' C16' H16' 120.3 . . ?
C15' C16' H16' 120.3 . . ?
C16' C17' C18' 120.4(6) . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' H17' 119.8 . . ?
C13' C18' C17' 121.2(5) . . ?
C13' C18' H18' 119.4 . . ?
C17' C18' H18' 119.4 . . ?
C24' C19' C20' 117.4(5) . . ?
C24' C19' C9' 120.1(4) . . ?
C20' C19' C9' 122.4(4) . . ?
C21' C20' C19' 121.2(5) . . ?
C21' C20' H20' 119.4 . . ?
C19' C20' H20' 119.4 . . ?
C22' C21' C20' 120.2(5) . . ?
C22' C21' H21' 119.9 . . ?
C20' C21' H21' 119.9 . . ?
C23' C22' C21' 119.4(6) . . ?
C23' C22' H22' 120.3 . . ?
C21' C22' H22' 120.3 . . ?
C22' C23' C24' 121.3(6) . . ?
C22' C23' H23' 119.4 . . ?
C24' C23' H23' 119.4 . . ?
C19' C24' C23' 120.5(6) . . ?
C19' C24' H24' 119.7 . . ?
C23' C24' H24' 119.7 . . ?
O3' C25' N1' 122.1(4) . . ?
O3' C25' C26' 120.5(4) . . ?
N1' C25' C26' 117.4(3) . . ?
C31' C26' C27' 117.8(5) . . ?
C31' C26' C25' 124.2(4) . . ?
C27' C26' C25' 118.0(4) . . ?
C28' C27' C26' 121.8(6) . . ?
C28' C27' H27' 119.1 . . ?
C26' C27' H27' 119.1 . . ?
C29' C28' C27' 119.7(6) . . ?
C29' C28' H28' 120.1 . . ?
C27' C28' H28' 120.1 . . ?
C30' C29' C28' 119.7(6) . . ?
C30' C29' H29' 120.1 . . ?
C28' C29' H29' 120.1 . . ?
C29' C30' C31' 121.4(6) . . ?
C29' C30' H30' 119.3 . . ?
C31' C30' H30' 119.3 . . ?
C26' C31' C30' 119.5(5) . . ?
C26' C31' H31' 120.2 . . ?
C30' C31' H31' 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
C6 C1 C2 C3 0.8(8) . . . . ?
C1 C2 C3 C4 -2.2(8) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C3 C4 C5 S1 -178.6(4) . . . . ?
C8 S1 C5 C6 1.2(4) . . . . ?
C8 S1 C5 C4 -179.5(5) . . . . ?
C4 C5 C6 C1 -2.0(7) . . . . ?
S1 C5 C6 C1 177.4(4) . . . . ?
C4 C5 C6 C7 178.0(5) . . . . ?
S1 C5 C6 C7 -2.6(5) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
C2 C1 C6 C7 -178.8(5) . . . . ?
C11 O1 C7 C8 14.8(6) . . . . ?
C11 O1 C7 C6 -165.3(4) . . . . ?
C5 C6 C7 C8 3.3(6) . . . . ?
C1 C6 C7 C8 -176.7(5) . . . . ?
C5 C6 C7 O1 -176.6(4) . . . . ?
C1 C6 C7 O1 3.5(7) . . . . ?
O1 C7 C8 C9 -6.3(7) . . . . ?
C6 C7 C8 C9 173.9(4) . . . . ?
O1 C7 C8 S1 177.4(3) . . . . ?
C6 C7 C8 S1 -2.5(6) . . . . ?
C5 S1 C8 C7 0.7(4) . . . . ?
C5 S1 C8 C9 -175.4(4) . . . . ?
C7 C8 C9 C19 97.8(5) . . . . ?
S1 C8 C9 C19 -86.5(5) . . . . ?
C7 C8 C9 C10 -28.6(6) . . . . ?
S1 C8 C9 C10 147.1(4) . . . . ?
C25 N1 C10 C11 -175.9(4) . . . . ?
C25 N1 C10 C12 -58.5(5) . . . . ?
C25 N1 C10 C9 64.9(5) . . . . ?
C8 C9 C10 N1 170.4(3) . . . . ?
C19 C9 C10 N1 45.1(5) . . . . ?
C8 C9 C10 C11 53.0(4) . . . . ?
C19 C9 C10 C11 -72.2(4) . . . . ?
C8 C9 C10 C12 -65.5(4) . . . . ?
C19 C9 C10 C12 169.2(3) . . . . ?
C7 O1 C11 O2 -165.7(4) . . . . ?
C7 O1 C11 C10 15.8(5) . . . . ?
N1 C10 C11 O2 8.4(6) . . . . ?
C12 C10 C11 O2 -110.4(4) . . . . ?
C9 C10 C11 O2 130.6(4) . . . . ?
N1 C10 C11 O1 -173.1(3) . . . . ?
C12 C10 C11 O1 68.1(4) . . . . ?
C9 C10 C11 O1 -50.9(4) . . . . ?
N1 C10 C12 C13 -64.3(4) . . . . ?
C11 C10 C12 C13 51.2(5) . . . . ?
C9 C10 C12 C13 170.0(3) . . . . ?
C10 C12 C13 C18 -89.5(5) . . . . ?
C10 C12 C13 C14 90.8(5) . . . . ?
C18 C13 C14 C15 -0.3(8) . . . . ?
C12 C13 C14 C15 179.4(5) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 C17 -0.6(11) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C14 C13 C18 C17 -0.2(7) . . . . ?
C12 C13 C18 C17 -179.9(5) . . . . ?
C16 C17 C18 C13 0.4(9) . . . . ?
C8 C9 C19 C24 145.5(4) . . . . ?
C10 C9 C19 C24 -93.9(4) . . . . ?
C8 C9 C19 C20 -31.5(6) . . . . ?
C10 C9 C19 C20 89.1(5) . . . . ?
C24 C19 C20 C21 0.8(7) . . . . ?
C9 C19 C20 C21 177.9(5) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C21 C22 C23 -1.8(10) . . . . ?
C21 C22 C23 C24 0.8(10) . . . . ?
C22 C23 C24 C19 1.1(9) . . . . ?
C20 C19 C24 C23 -1.9(7) . . . . ?
C9 C19 C24 C23 -179.0(5) . . . . ?
C10 N1 C25 O3 -12.6(7) . . . . ?
C10 N1 C25 C26 165.3(4) . . . . ?
O3 C25 C26 C31 157.7(5) . . . . ?
N1 C25 C26 C31 -20.2(7) . . . . ?
O3 C25 C26 C27 -18.8(7) . . . . ?
N1 C25 C26 C27 163.3(4) . . . . ?
C31 C26 C27 C28 -1.1(8) . . . . ?
C25 C26 C27 C28 175.6(5) . . . . ?
C26 C27 C28 C29 -0.4(10) . . . . ?
C27 C28 C29 C30 1.7(11) . . . . ?
C28 C29 C30 C31 -1.5(11) . . . . ?
C27 C26 C31 C30 1.3(9) . . . . ?
C25 C26 C31 C30 -175.2(6) . . . . ?
C29 C30 C31 C26 0.0(11) . . . . ?
C6' C1' C2' C3' 0.3(9) . . . . ?
C1' C2' C3' C4' 0.3(11) . . . . ?
C2' C3' C4' C5' -0.1(10) . . . . ?
C3' C4' C5' C6' -0.6(9) . . . . ?
C3' C4' C5' S1' -178.5(5) . . . . ?
C8' S1' C5' C6' -0.5(4) . . . . ?
C8' S1' C5' C4' 177.6(5) . . . . ?
C4' C5' C6' C1' 1.2(7) . . . . ?
S1' C5' C6' C1' 179.4(4) . . . . ?
C4' C5' C6' C7' -176.8(5) . . . . ?
S1' C5' C6' C7' 1.4(5) . . . . ?
C2' C1' C6' C5' -1.0(8) . . . . ?
C2' C1' C6' C7' 176.6(5) . . . . ?
C11' O1' C7' C8' 6.5(6) . . . . ?
C11' O1' C7' C6' -173.2(4) . . . . ?
C5' C6' C7' C8' -2.0(6) . . . . ?
C1' C6' C7' C8' -179.8(5) . . . . ?
C5' C6' C7' O1' 177.8(4) . . . . ?
C1' C6' C7' O1' 0.0(7) . . . . ?
O1' C7' C8' C9' 2.3(7) . . . . ?
C6' C7' C8' C9' -177.9(4) . . . . ?
O1' C7' C8' S1' -178.1(3) . . . . ?
C6' C7' C8' S1' 1.6(5) . . . . ?
C5' S1' C8' C7' -0.6(4) . . . . ?
C5' S1' C8' C9' 178.9(4) . . . . ?
C7' C8' C9' C19' 97.6(5) . . . . ?
S1' C8' C9' C19' -81.9(4) . . . . ?
C7' C8' C9' C10' -27.9(5) . . . . ?
S1' C8' C9' C10' 152.6(3) . . . . ?
C25' N1' C10' C11' -177.6(4) . . . . ?
C25' N1' C10' C9' 58.4(5) . . . . ?
C25' N1' C10' C12' -63.0(5) . . . . ?
C8' C9' C10' N1' 163.9(3) . . . . ?
C19' C9' C10' N1' 40.2(4) . . . . ?
C8' C9' C10' C11' 44.6(4) . . . . ?
C19' C9' C10' C11' -79.1(4) . . . . ?
C8' C9' C10' C12' -73.1(4) . . . . ?
C19' C9' C10' C12' 163.2(3) . . . . ?
C7' O1' C11' O2' -170.3(4) . . . . ?
C7' O1' C11' C10' 13.8(6) . . . . ?
N1' C10' C11' O2' 20.4(6) . . . . ?
C9' C10' C11' O2' 143.5(4) . . . . ?
C12' C10' C11' O2' -97.6(5) . . . . ?
N1' C10' C11' O1' -164.0(4) . . . . ?
C9' C10' C11' O1' -40.9(5) . . . . ?
C12' C10' C11' O1' 78.1(5) . . . . ?
N1' C10' C12' C13' -52.4(5) . . . . ?
C11' C10' C12' C13' 61.7(5) . . . . ?
C9' C10' C12' C13' -176.1(3) . . . . ?
C10' C12' C13' C18' 89.3(5) . . . . ?
C10' C12' C13' C14' -92.0(6) . . . . ?
C18' C13' C14' C15' -0.5(9) . . . . ?
C12' C13' C14' C15' -179.2(6) . . . . ?
C13' C14' C15' C16' -0.5(13) . . . . ?
C14' C15' C16' C17' 1.3(14) . . . . ?
C15' C16' C17' C18' -1.0(13) . . . . ?
C14' C13' C18' C17' 0.8(8) . . . . ?
C12' C13' C18' C17' 179.5(5) . . . . ?
C16' C17' C18' C13' -0.1(10) . . . . ?
C8' C9' C19' C24' 118.3(5) . . . . ?
C10' C9' C19' C24' -120.7(5) . . . . ?
C8' C9' C19' C20' -61.7(6) . . . . ?
C10' C9' C19' C20' 59.4(6) . . . . ?
C24' C19' C20' C21' -0.9(8) . . . . ?
C9' C19' C20' C21' 179.1(5) . . . . ?
C19' C20' C21' C22' -0.5(9) . . . . ?
C20' C21' C22' C23' 2.1(11) . . . . ?
C21' C22' C23' C24' -2.2(12) . . . . ?
C20' C19' C24' C23' 0.7(9) . . . . ?
C9' C19' C24' C23' -179.2(6) . . . . ?
C22' C23' C24' C19' 0.8(12) . . . . ?
C10' N1' C25' O3' -4.4(7) . . . . ?
C10' N1' C25' C26' 175.2(4) . . . . ?
O3' C25' C26' C31' 177.7(5) . . . . ?
N1' C25' C26' C31' -2.0(7) . . . . ?
O3' C25' C26' C27' -0.9(7) . . . . ?
N1' C25' C26' C27' 179.4(5) . . . . ?
C31' C26' C27' C28' 0.0(9) . . . . ?
C25' C26' C27' C28' 178.7(6) . . . . ?
C26' C27' C28' C29' 0.7(12) . . . . ?
C27' C28' C29' C30' -0.5(12) . . . . ?
C28' C29' C30' C31' -0.4(12) . . . . ?
C27' C26' C31' C30' -1.0(8) . . . . ?
C25' C26' C31' C30' -179.5(5) . . . . ?
C29' C30' C31' C26' 1.2(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1' H1' O2 0.87(5) 2.69(5) 3.459(4) 148(4) 1_666
N1 H1 O2 0.84(2) 2.17(4) 2.633(4) 114(3) .

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_202109228
_database_code_depnum_ccdc_archive 'CCDC 2111474'
loop_
_audit_author_name
_audit_author_address
yuan
; Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_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         'C34 H29 N O5 S'
_chemical_formula_sum            'C34 H29 N O5 S'
_chemical_formula_weight         563.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O2N2S1
_chemical_oxdiff_usercomment     r
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           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                   11.2382(4)
_cell_length_b                   18.0725(7)
_cell_length_c                   15.2764(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.280(4)
_cell_angle_gamma                90
_cell_volume                     3094.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7780
_cell_measurement_theta_min      3.9220
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.056
_diffrn_reflns_theta_max         67.056
_diffrn_reflns_theta_min         3.795
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -32.00   1.00    2.00    --  -33.50 178.00-150.00   25
  2  ω    -79.00  -1.00   1.00    2.00    --  -33.50 -19.00 120.00   78
  3  ω    -67.00 -41.00   1.00    2.00    --  -33.50 178.00 120.00   26
  4  ω    -55.00  37.00   1.00    2.00    --  -33.50  37.00 150.00   92
  5  ω     -4.00  70.00   1.00    2.00    --   36.47 -99.00 150.00   74
  6  ω     37.00 106.00   1.00    2.00    --   36.47  77.00-120.00   69
  7  ω     28.00  80.00   1.00    2.00    --   36.47  57.00 120.00   52
  8  ω     60.00 107.00   1.00    2.00    --   36.47 178.00 -30.00   47
  9  ω     42.00  89.00   1.00    2.00    --   36.47  77.00 150.00   47
 10  ω     27.00  64.00   1.00    2.00    --   36.47 -77.00 150.00   37
 11  ω     15.00 105.00   1.00    2.00    --   36.47  37.00 120.00   90
 12  ω     21.00  68.00   1.00    2.00    --   36.47  57.00 -60.00   47
 13  ω     40.00  77.00   1.00    2.00    --   36.47  57.00   0.00   37
 14  ω     -1.00  77.00   1.00    2.00    --   36.47 -99.00 -30.00   78
 15  ω     45.00 125.00   1.00    8.00    --  108.00 -30.00  30.00   80
 16  ω     38.00 109.00   1.00    8.00    --  108.00 -94.00-120.00   71
 17  ω     38.00 124.00   1.00    8.00    --  108.00 -45.00-150.00   86
 18  ω     50.00  76.00   1.00    8.00    --  108.00 -94.00 150.00   26
 19  ω     81.00 111.00   1.00    8.00    --  108.00-111.00   0.00   30
 20  ω     45.00 133.00   1.00    8.00    --  108.00 -30.00 -60.00   88
 21  ω     67.00 136.00   1.00    8.00    --  108.00 -77.00 -90.00   69
 22  ω     74.00 125.00   1.00    8.00    --  108.00  15.00  30.00   51
 23  ω     91.00 117.00   1.00    8.00    --  108.00 -45.00 -60.00   26
 24  ω     40.00  66.00   1.00    8.00    --  108.00 -45.00 -60.00   26
 25  ω     84.00 157.00   1.00    8.00    --  108.00  77.00   0.00   73
 26  ω     41.00 128.00   1.00    8.00    --  108.00 -61.00  30.00   87
 27  ω    109.00 135.00   1.00    8.00    --  108.00 101.00-175.00   26
 28  ω     66.00 110.00   1.00    8.00    --  108.00-101.00  80.00   44
 29  ω     41.00 111.00   1.00    8.00    --  108.00-111.00-150.00   70
 30  ω     82.00 153.00   1.00    8.00    --  108.00  30.00 -60.00   71
 31  ω     37.00 124.00   1.00    8.00    --  108.00 -30.00 120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1037146000
_diffrn_orient_matrix_UB_12      -0.0545831000
_diffrn_orient_matrix_UB_13      -0.0088336000
_diffrn_orient_matrix_UB_21      0.0895716000
_diffrn_orient_matrix_UB_22      0.0601387000
_diffrn_orient_matrix_UB_23      0.0329774000
_diffrn_orient_matrix_UB_31      -0.0104767000
_diffrn_orient_matrix_UB_32      -0.0259320000
_diffrn_orient_matrix_UB_33      0.0951987000
_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         0.932
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8844
_reflns_number_total             11060
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 3271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.032
_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)+(0.1399P)²+0.2605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2200
_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. Restrained distances
 C22'-C26'
 1.55 with sigma of 0.02
 C1A-C24'
 1.55 with sigma of 0.02
 C32-C31
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17') \\sim Ueq, Uanis(C16') \\sim Ueq, Uanis(C19') \\sim Ueq,
Uanis(C18') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27') \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26') = Uanis(C1A)
Uanis(C27') = Uanis(C1B)
4. Others
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(H22')=1-FVAR(1)
 Sof(H24')=Sof(C26')=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27')=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9'(H9'), C10'(H10'), C9(H9), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C12'(H12A,H12B), C12(H12C,H12D)
5.c Aromatic/amide H refined with riding coordinates:
 C2'(H2'), C3'(H3'), C4'(H4'), C1'(H1'), C19'(H19'), C18'(H18'), C17'(H17'),
 C16'(H16'), C15'(H15'), C22'(H22'), C21'(H21'), C25'(H25'), C24'(H24'),
 C29'(H29'), C30'(H30'), C32'(H32'), C33'(H33'), C4(H4), C3(H3), C2(H2), C1(H1),
  C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C25(H25),
 C24(H24), C33(H33), C29(H29), C30(H30), C32(H32)
5.d Fitted hexagon refined as free rotating group:
 C2'(C3',C4',C5',C6',C1'), C14'(C19',C18',C17',C16',C15'), C23'(C22',C21',C20',
 C25',C24'), C28'(C29',C30',C31',C32',C33'), C6(C5,C4,C3,C2,C1), C14(C15,C16,
 C17,C18,C19), C22(C21,C20,C25,C24,C23), C33(C28,C29,C30,C31,C32)
5.e Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C1A(H1AA,H1AB,H1AC), C26'(H26A,H26B,H26C), C27'(H27A,
 H27B,H27C), C34'(H34A,H34B,H34C), C26(H26D,H26E,H26F), C27(H27D,H27E,H27F),
 C34(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1' S 0.47697(14) 0.46733(8) 0.02318(9) 0.0613(4) Uani 1 1 d . . . . .
O1' O 0.2543(5) 0.2478(4) -0.1151(4) 0.0979(18) Uani 1 1 d . . . . .
O2' O 0.2850(6) 0.1303(4) -0.0906(6) 0.127(3) Uani 1 1 d . . . . .
O3' O 0.6766(5) 0.1923(3) 0.0246(4) 0.0905(15) Uani 1 1 d . . . . .
O4' O 0.5402(4) 0.4244(3) 0.0890(3) 0.0716(11) Uani 1 1 d . . . . .
O5' O 0.4295(6) 0.5373(3) 0.0439(3) 0.0855(15) Uani 1 1 d . . . . .
N1' N 0.3597(4) 0.4151(3) -0.0135(3) 0.0577(11) Uani 1 1 d . . . . .
C1B C 0.213(3) 0.227(2) 0.3599(19) 0.148(9) Uani 0.572(17) 1 d . U P A 2
H1BA H 0.1398 0.2029 0.3405 0.223 Uiso 0.572(17) 1 calc GR . P A 2
H1BB H 0.1955 0.2728 0.3885 0.223 Uiso 0.572(17) 1 calc GR . P A 2
H1BC H 0.2587 0.1957 0.4004 0.223 Uiso 0.572(17) 1 calc GR . P A 2
C1A C 0.471(3) 0.281(2) 0.3605(12) 0.189(11) Uani 0.572(17) 1 d D . P A 2
H1AA H 0.4327 0.3190 0.3920 0.283 Uiso 0.572(17) 1 calc GR . P A 2
H1AB H 0.5511 0.2966 0.3508 0.283 Uiso 0.572(17) 1 calc GR . P A 2
H1AC H 0.4743 0.2362 0.3941 0.283 Uiso 0.572(17) 1 calc GR . P A 2
C2' C 0.0923(4) 0.4664(5) -0.2078(4) 0.144(6) Uani 1 1 d . . . . .
H2' H 0.0317 0.4745 -0.2516 0.173 Uiso 1 1 calc R . . . .
C3' C 0.1422(5) 0.5257(3) -0.1602(5) 0.137(5) Uani 1 1 d G . . . .
H3' H 0.1150 0.5735 -0.1721 0.165 Uiso 1 1 calc R . . . .
C4' C 0.2328(5) 0.5135(3) -0.0948(4) 0.100(3) Uani 1 1 d G . . . .
H4' H 0.2662 0.5532 -0.0629 0.120 Uiso 1 1 calc R . . . .
C5' C 0.2735(3) 0.4421(3) -0.0769(3) 0.0688(16) Uani 1 1 d G . . . .
C6' C 0.2236(4) 0.3828(3) -0.1246(3) 0.0767(18) Uani 1 1 d G . . . .
C1' C 0.1330(4) 0.3949(4) -0.1900(3) 0.108(3) Uani 1 1 d G . . . .
H1' H 0.0996 0.3552 -0.2219 0.130 Uiso 1 1 calc R . . . .
C7' C 0.2849(6) 0.3194(4) -0.0896(4) 0.0670(15) Uani 1 1 d . . . . .
C8' C 0.3666(5) 0.3382(3) -0.0250(3) 0.0559(12) Uani 1 1 d . . . . .
C9' C 0.4354(5) 0.2817(3) 0.0297(4) 0.0579(12) Uani 1 1 d . . . . .
H9' H 0.5174 0.2994 0.0417 0.069 Uiso 1 1 calc R . . . .
C10' C 0.4373(6) 0.2104(4) -0.0278(5) 0.0734(18) Uani 1 1 d . . . . .
H10' H 0.4583 0.1689 0.0117 0.088 Uiso 1 1 calc R . . . .
C11' C 0.3218(7) 0.1919(5) -0.0772(6) 0.091(2) Uani 1 1 d . . . . .
C12' C 0.5334(6) 0.2152(4) -0.0939(5) 0.0749(17) Uani 1 1 d . . . . .
H12A H 0.5151 0.1795 -0.1405 0.090 Uiso 1 1 calc R . . . .
H12B H 0.5311 0.2641 -0.1202 0.090 Uiso 1 1 calc R . . . .
C13' C 0.6581(6) 0.2005(4) -0.0530(6) 0.0764(18) Uani 1 1 d . . . . .
C14' C 0.7572(4) 0.1951(4) -0.1128(4) 0.095(3) Uani 1 1 d . . . . .
C19' C 0.8661(5) 0.1673(4) -0.0784(4) 0.115(3) Uani 1 1 d G U . . .
H19' H 0.8748 0.1512 -0.0204 0.138 Uiso 1 1 calc R . . . .
C18' C 0.9622(4) 0.1636(5) -0.1305(6) 0.136(4) Uani 1 1 d G U . . .
H18' H 1.0351 0.1450 -0.1074 0.164 Uiso 1 1 calc R . . . .
C17' C 0.9492(6) 0.1876(6) -0.2171(6) 0.152(5) Uani 1 1 d G U . . .
H17' H 1.0135 0.1851 -0.2520 0.183 Uiso 1 1 calc R . . . .
C16' C 0.8403(7) 0.2154(6) -0.2516(4) 0.162(5) Uani 1 1 d G U . . .
H16' H 0.8316 0.2315 -0.3096 0.194 Uiso 1 1 calc R . . . .
C15' C 0.7443(5) 0.2191(5) -0.1995(4) 0.132(4) Uani 1 1 d G . . . .
H15' H 0.6714 0.2377 -0.2225 0.158 Uiso 1 1 calc R . . . .
C23' C 0.2871(8) 0.2439(5) 0.2782(4) 0.136(5) Uani 1 1 d . . . . .
C22' C 0.2171(5) 0.2315(4) 0.2007(5) 0.133(5) Uani 1 1 d DG . . A .
H22' H 0.1388 0.2152 0.2027 0.160 Uiso 0.572(17) 1 calc R . P A 2
C21' C 0.2639(4) 0.2435(4) 0.1202(4) 0.107(3) Uani 1 1 d G . . A .
H21' H 0.2170 0.2353 0.0684 0.128 Uiso 1 1 calc R . . . .
C20' C 0.3809(4) 0.2679(3) 0.1173(3) 0.0735(17) Uani 1 1 d G . . A .
C25' C 0.4509(5) 0.2803(4) 0.1948(3) 0.107(3) Uani 1 1 d G . . A .
H25' H 0.5292 0.2966 0.1928 0.128 Uiso 1 1 calc R . . . .
C24' C 0.4041(8) 0.2683(5) 0.2752(3) 0.136(5) Uani 1 1 d DG . . A .
H24' H 0.4510 0.2765 0.3271 0.163 Uiso 0.428(17) 1 calc R . P A 1
C26' C 0.097(3) 0.198(3) 0.2097(19) 0.189(11) Uani 0.428(17) 1 d D . P A 1
H26A H 0.0904 0.1828 0.2694 0.283 Uiso 0.428(17) 1 calc GR . P A 1
H26B H 0.0870 0.1554 0.1719 0.283 Uiso 0.428(17) 1 calc GR . P A 1
H26C H 0.0359 0.2335 0.1934 0.283 Uiso 0.428(17) 1 calc GR . P A 1
C27' C 0.278(4) 0.242(3) 0.386(3) 0.148(9) Uani 0.428(17) 1 d . U P A 1
H27A H 0.1966 0.2338 0.3982 0.223 Uiso 0.428(17) 1 calc GR . P A 1
H27B H 0.3051 0.2883 0.4104 0.223 Uiso 0.428(17) 1 calc GR . P A 1
H27C H 0.3270 0.2026 0.4105 0.223 Uiso 0.428(17) 1 calc GR . P A 1
C28' C 0.5614(4) 0.4768(3) -0.0664(3) 0.0675(15) Uani 1 1 d . . . . .
C29' C 0.6499(4) 0.4258(3) -0.0818(3) 0.0798(19) Uani 1 1 d G . . . .
H29' H 0.6643 0.3861 -0.0437 0.096 Uiso 1 1 calc R . . . .
C30' C 0.7169(4) 0.4340(3) -0.1540(4) 0.105(3) Uani 1 1 d G . . . .
H30' H 0.7761 0.3998 -0.1643 0.126 Uiso 1 1 calc R . . . .
C31' C 0.6953(5) 0.4933(4) -0.2110(3) 0.111(4) Uani 1 1 d G . . . .
C32' C 0.6068(5) 0.5444(3) -0.1956(3) 0.102(3) Uani 1 1 d G . . . .
H32' H 0.5924 0.5840 -0.2337 0.123 Uiso 1 1 calc R . . . .
C33' C 0.5398(4) 0.5361(3) -0.1233(3) 0.086(2) Uani 1 1 d G . . . .
H33' H 0.4806 0.5703 -0.1130 0.104 Uiso 1 1 calc R . . . .
C34' C 0.7693(10) 0.5007(12) -0.2910(6) 0.165(8) Uani 1 1 d . . . . .
H34A H 0.8157 0.5453 -0.2860 0.248 Uiso 1 1 calc GR . . . .
H34B H 0.7169 0.5025 -0.3435 0.248 Uiso 1 1 calc GR . . . .
H34C H 0.8216 0.4589 -0.2935 0.248 Uiso 1 1 calc GR . . . .
S1 S 0.97500(14) 0.51587(11) 0.51356(9) 0.0715(5) Uani 1 1 d . . . . .
O1 O 0.6451(5) 0.6475(3) 0.3266(3) 0.0793(13) Uani 1 1 d . . . . .
O2 O 0.4794(5) 0.5978(4) 0.2687(4) 0.1027(19) Uani 1 1 d . . . . .
O3 O 0.7175(7) 0.3745(3) 0.2709(4) 0.1037(18) Uani 1 1 d . . . . .
O4 O 0.9003(5) 0.4540(3) 0.5271(3) 0.0880(16) Uani 1 1 d . . . . .
O5 O 1.0481(5) 0.5479(5) 0.5834(3) 0.108(2) Uani 1 1 d . . . . .
N1 N 0.8825(5) 0.5834(3) 0.4775(3) 0.0621(12) Uani 1 1 d . . . . .
C6 C 0.8309(4) 0.6910(2) 0.4039(3) 0.0692(16) Uani 1 1 d . . . . .
C5 C 0.9159(4) 0.65846(19) 0.4625(3) 0.0710(17) Uani 1 1 d G . . . .
C4 C 1.0119(4) 0.6999(3) 0.4980(3) 0.096(2) Uani 1 1 d G . . . .
H4 H 1.0688 0.6781 0.5373 0.115 Uiso 1 1 calc R . . . .
C3 C 1.0229(5) 0.7738(3) 0.4749(4) 0.101(3) Uani 1 1 d G . . . .
H3 H 1.0872 0.8015 0.4987 0.122 Uiso 1 1 calc R . . . .
C2 C 0.9380(6) 0.8063(2) 0.4163(4) 0.108(3) Uani 1 1 d G . . . .
H2 H 0.9454 0.8558 0.4008 0.129 Uiso 1 1 calc R . . . .
C1 C 0.8420(5) 0.7649(2) 0.3808(3) 0.092(2) Uani 1 1 d G . . . .
H1 H 0.7851 0.7867 0.3415 0.110 Uiso 1 1 calc R . . . .
C7 C 0.7483(6) 0.6360(4) 0.3810(4) 0.0669(15) Uani 1 1 d . . . . .
C8 C 0.7783(5) 0.5720(3) 0.4215(3) 0.0567(13) Uani 1 1 d . . . . .
C9 C 0.7035(5) 0.5040(4) 0.4074(3) 0.0613(13) Uani 1 1 d . . . . .
H9 H 0.7569 0.4612 0.4057 0.074 Uiso 1 1 calc R . . . .
C10 C 0.6361(6) 0.5131(4) 0.3145(4) 0.0711(16) Uani 1 1 d . . . . .
H10 H 0.5741 0.4750 0.3078 0.085 Uiso 1 1 calc R . . . .
C11 C 0.5774(7) 0.5871(5) 0.3022(5) 0.0773(18) Uani 1 1 d . . . . .
C12 C 0.7198(6) 0.5036(4) 0.2396(4) 0.0702(16) Uani 1 1 d . . . . .
H12C H 0.6807 0.5231 0.1857 0.084 Uiso 1 1 calc R . . . .
H12D H 0.7918 0.5323 0.2532 0.084 Uiso 1 1 calc R . . . .
C13 C 0.7534(7) 0.4241(5) 0.2254(5) 0.0815(19) Uani 1 1 d . . . . .
C14 C 0.8271(5) 0.4092(3) 0.1512(3) 0.085(2) Uani 1 1 d . . . . .
C15 C 0.8771(6) 0.4656(4) 0.1042(4) 0.107(3) Uani 1 1 d G . . . .
H15 H 0.8607 0.5148 0.1168 0.128 Uiso 1 1 calc R . . . .
C16 C 0.9515(6) 0.4486(5) 0.0384(4) 0.142(5) Uani 1 1 d G . . . .
H16 H 0.9850 0.4864 0.0069 0.170 Uiso 1 1 calc R . . . .
C17 C 0.9760(7) 0.3752(6) 0.0195(5) 0.160(7) Uani 1 1 d G . . . .
H17 H 1.0258 0.3638 -0.0245 0.192 Uiso 1 1 calc R . . . .
C18 C 0.9261(8) 0.3188(5) 0.0665(6) 0.161(6) Uani 1 1 d G . . . .
H18 H 0.9424 0.2696 0.0539 0.193 Uiso 1 1 calc R . . . .
C19 C 0.8516(7) 0.3357(3) 0.1324(5) 0.124(4) Uani 1 1 d G . . . .
H19 H 0.8182 0.2980 0.1638 0.148 Uiso 1 1 calc R . . . .
C22 C 0.5197(7) 0.4041(3) 0.5696(4) 0.135(5) Uani 1 1 d . . . . .
C21 C 0.6023(6) 0.4185(3) 0.5083(4) 0.102(3) Uani 1 1 d G . . . .
H21 H 0.6478 0.3802 0.4878 0.122 Uiso 1 1 calc R . . . .
C20 C 0.6168(4) 0.4902(3) 0.4779(3) 0.0765(19) Uani 1 1 d G . . . .
C25 C 0.5488(5) 0.5475(3) 0.5087(4) 0.092(2) Uani 1 1 d G . . . .
H25 H 0.5585 0.5954 0.4883 0.110 Uiso 1 1 calc R . . . .
C24 C 0.4662(5) 0.5331(4) 0.5699(4) 0.125(4) Uani 1 1 d G . . . .
H24 H 0.4207 0.5715 0.5904 0.149 Uiso 1 1 calc R . . . .
C23 C 0.4517(6) 0.4615(5) 0.6003(4) 0.131(5) Uani 1 1 d G . . . .
C26 C 0.517(2) 0.3197(12) 0.5970(15) 0.256(13) Uani 1 1 d . . . . .
H26D H 0.4440 0.2976 0.5738 0.385 Uiso 1 1 calc GR . . . .
H26E H 0.5234 0.3158 0.6598 0.385 Uiso 1 1 calc GR . . . .
H26F H 0.5834 0.2944 0.5740 0.385 Uiso 1 1 calc GR . . . .
C27 C 0.3584(17) 0.4496(14) 0.6665(11) 0.232(12) Uani 1 1 d . . . . .
H27D H 0.3974 0.4359 0.7222 0.348 Uiso 1 1 calc GR . . . .
H27E H 0.3049 0.4109 0.6462 0.348 Uiso 1 1 calc GR . . . .
H27F H 0.3143 0.4945 0.6728 0.348 Uiso 1 1 calc GR . . . .
C33 C 1.0254(4) 0.4422(3) 0.3652(3) 0.0749(17) Uani 1 1 d . . . . .
H33 H 0.9574 0.4143 0.3727 0.090 Uiso 1 1 calc R . . . .
C28 C 1.0617(4) 0.4961(3) 0.4263(3) 0.0659(15) Uani 1 1 d G . . . .
C29 C 1.1634(4) 0.5378(3) 0.4151(4) 0.117(4) Uani 1 1 d G . . . .
H29 H 1.1876 0.5739 0.4559 0.141 Uiso 1 1 calc R . . . .
C30 C 1.2288(5) 0.5255(4) 0.3427(5) 0.134(5) Uani 1 1 d G . . . .
H30 H 1.2968 0.5534 0.3352 0.161 Uiso 1 1 calc R . . . .
C31 C 1.1925(5) 0.4716(4) 0.2816(3) 0.091(2) Uani 1 1 d DG . . . .
C32 C 1.0909(5) 0.4299(3) 0.2929(3) 0.092(2) Uani 1 1 d DG . . . .
H32 H 1.0666 0.3937 0.2520 0.110 Uiso 1 1 calc R . . . .
C34 C 1.2558(11) 0.4602(8) 0.1989(8) 0.140(5) Uani 1 1 d . . . . .
H34D H 1.2270 0.4158 0.1702 0.210 Uiso 1 1 calc GR . . . .
H34E H 1.3401 0.4561 0.2136 0.210 Uiso 1 1 calc GR . . . .
H34F H 1.2404 0.5017 0.1604 0.210 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1' O4' 1.418(5) . ?
S1' O5' 1.418(5) . ?
S1' N1' 1.684(5) . ?
S1' C28' 1.731(3) . ?
O1' C7' 1.387(9) . ?
O1' C11' 1.366(12) . ?
O2' C11' 1.200(10) . ?
O3' C13' 1.197(9) . ?
N1' C5' 1.406(6) . ?
N1' C8' 1.403(8) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B C23' 1.58(2) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C24' 1.48(2) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.3900 . ?
C2' C1' 1.3900 . ?
C3' H3' 0.9300 . ?
C3' C4' 1.3900 . ?
C4' H4' 0.9300 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C6' C1' 1.3900 . ?
C6' C7' 1.421(9) . ?
C1' H1' 0.9300 . ?
C7' C8' 1.341(9) . ?
C8' C9' 1.497(9) . ?
C9' H9' 0.9800 . ?
C9' C10' 1.561(8) . ?
C9' C20' 1.532(6) . ?
C10' H10' 0.9800 . ?
C10' C11' 1.491(11) . ?
C10' C12' 1.535(8) . ?
C12' H12A 0.9700 . ?
C12' H12B 0.9700 . ?
C12' C13' 1.515(11) . ?
C13' C14' 1.495(7) . ?
C14' C19' 1.3900 . ?
C14' C15' 1.3900 . ?
C19' H19' 0.9300 . ?
C19' C18' 1.3900 . ?
C18' H18' 0.9300 . ?
C18' C17' 1.3900 . ?
C17' H17' 0.9300 . ?
C17' C16' 1.3900 . ?
C16' H16' 0.9300 . ?
C16' C15' 1.3900 . ?
C15' H15' 0.9300 . ?
C23' C22' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' C27' 1.65(4) . ?
C22' H22' 0.9300 . ?
C22' C21' 1.3900 . ?
C22' C26' 1.50(2) . ?
C21' H21' 0.9300 . ?
C21' C20' 1.3900 . ?
C20' C25' 1.3900 . ?
C25' H25' 0.9300 . ?
C25' C24' 1.3900 . ?
C24' H24' 0.9300 . ?
C26' H26A 0.9600 . ?
C26' H26B 0.9600 . ?
C26' H26C 0.9600 . ?
C27' H27A 0.9600 . ?
C27' H27B 0.9600 . ?
C27' H27C 0.9600 . ?
C28' C29' 1.3900 . ?
C28' C33' 1.3900 . ?
C29' H29' 0.9300 . ?
C29' C30' 1.3900 . ?
C30' H30' 0.9300 . ?
C30' C31' 1.3900 . ?
C31' C32' 1.3900 . ?
C31' C34' 1.535(9) . ?
C32' H32' 0.9300 . ?
C32' C33' 1.3900 . ?
C33' H33' 0.9300 . ?
C34' H34A 0.9600 . ?
C34' H34B 0.9600 . ?
C34' H34C 0.9600 . ?
S1 O4 1.422(6) . ?
S1 O5 1.420(6) . ?
S1 N1 1.669(5) . ?
S1 C28 1.746(3) . ?
O1 C7 1.391(9) . ?
O1 C11 1.365(10) . ?
O2 C11 1.195(9) . ?
O3 C13 1.222(10) . ?
N1 C5 1.431(6) . ?
N1 C8 1.412(8) . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C6 C7 1.386(8) . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1 0.9300 . ?
C7 C8 1.343(9) . ?
C8 C9 1.495(9) . ?
C9 H9 0.9800 . ?
C9 C10 1.567(9) . ?
C9 C20 1.526(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.497(11) . ?
C10 C12 1.544(8) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.505(11) . ?
C13 C14 1.478(8) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C22 C21 1.3900 . ?
C22 C23 1.3900 . ?
C22 C26 1.58(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 C27 1.525(10) . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C33 H33 0.9300 . ?
C33 C28 1.3900 . ?
C33 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 C34 1.509(9) . ?
C32 H32 0.9300 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 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
O4' S1' N1' 105.5(3) . . ?
O4' S1' C28' 109.8(3) . . ?
O5' S1' O4' 120.5(3) . . ?
O5' S1' N1' 106.1(3) . . ?
O5' S1' C28' 109.0(3) . . ?
N1' S1' C28' 104.7(2) . . ?
C11' O1' C7' 116.9(6) . . ?
C5' N1' S1' 121.1(4) . . ?
C8' N1' S1' 123.2(4) . . ?
C8' N1' C5' 107.5(5) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C23' C1B H1BA 109.5 . . ?
C23' C1B H1BB 109.5 . . ?
C23' C1B H1BC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C24' C1A H1AA 109.5 . . ?
C24' C1A H1AB 109.5 . . ?
C24' C1A H1AC 109.5 . . ?
C3' C2' H2' 120.0 . . ?
C3' C2' C1' 120.0 . . ?
C1' C2' H2' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C4' C5' N1' 131.1(4) . . ?
C4' C5' C6' 120.0 . . ?
C6' C5' N1' 108.9(4) . . ?
C5' C6' C7' 105.0(4) . . ?
C1' C6' C5' 120.0 . . ?
C1' C6' C7' 135.0(4) . . ?
C2' C1' H1' 120.0 . . ?
C6' C1' C2' 120.0 . . ?
C6' C1' H1' 120.0 . . ?
O1' C7' C6' 122.9(6) . . ?
C8' C7' O1' 125.8(7) . . ?
C8' C7' C6' 111.0(6) . . ?
N1' C8' C9' 129.6(5) . . ?
C7' C8' N1' 107.5(6) . . ?
C7' C8' C9' 122.3(6) . . ?
C8' C9' H9' 108.7 . . ?
C8' C9' C10' 106.1(5) . . ?
C8' C9' C20' 112.0(5) . . ?
C10' C9' H9' 108.7 . . ?
C20' C9' H9' 108.7 . . ?
C20' C9' C10' 112.4(5) . . ?
C9' C10' H10' 107.4 . . ?
C11' C10' C9' 115.0(6) . . ?
C11' C10' H10' 107.4 . . ?
C11' C10' C12' 107.9(6) . . ?
C12' C10' C9' 111.4(5) . . ?
C12' C10' H10' 107.4 . . ?
O1' C11' C10' 118.9(7) . . ?
O2' C11' O1' 116.1(9) . . ?
O2' C11' C10' 124.8(10) . . ?
C10' C12' H12A 108.9 . . ?
C10' C12' H12B 108.9 . . ?
H12A C12' H12B 107.8 . . ?
C13' C12' C10' 113.2(6) . . ?
C13' C12' H12A 108.9 . . ?
C13' C12' H12B 108.9 . . ?
O3' C13' C12' 121.1(6) . . ?
O3' C13' C14' 121.0(7) . . ?
C14' C13' C12' 117.9(7) . . ?
C19' C14' C13' 117.9(5) . . ?
C19' C14' C15' 120.0 . . ?
C15' C14' C13' 122.1(5) . . ?
C14' C19' H19' 120.0 . . ?
C14' C19' C18' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' C17' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C22' C23' C1B 110.1(14) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' C27' 140.3(16) . . ?
C24' C23' C1B 129.9(14) . . ?
C24' C23' C27' 99.7(16) . . ?
C23' C22' H22' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' C26' 116.4(12) . . ?
C21' C22' H22' 120.0 . . ?
C21' C22' C26' 123.3(12) . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C20' C9' 121.4(4) . . ?
C21' C20' C25' 120.0 . . ?
C25' C20' C9' 118.6(4) . . ?
C20' C25' H25' 120.0 . . ?
C24' C25' C20' 120.0 . . ?
C24' C25' H25' 120.0 . . ?
C23' C24' C1A 116.4(11) . . ?
C23' C24' H24' 120.0 . . ?
C25' C24' C1A 123.5(11) . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' H24' 120.0 . . ?
C22' C26' H26A 109.5 . . ?
C22' C26' H26B 109.5 . . ?
C22' C26' H26C 109.5 . . ?
H26A C26' H26B 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C23' C27' H27A 109.5 . . ?
C23' C27' H27B 109.5 . . ?
C23' C27' H27C 109.5 . . ?
H27A C27' H27B 109.5 . . ?
H27A C27' H27C 109.5 . . ?
H27B C27' H27C 109.5 . . ?
C29' C28' S1' 120.6(3) . . ?
C29' C28' C33' 120.0 . . ?
C33' C28' S1' 119.4(3) . . ?
C28' C29' H29' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C29' C30' C31' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C30' C31' C34' 119.1(8) . . ?
C32' C31' C30' 120.0 . . ?
C32' C31' C34' 120.9(8) . . ?
C31' C32' H32' 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32' 120.0 . . ?
C28' C33' H33' 120.0 . . ?
C32' C33' C28' 120.0 . . ?
C32' C33' H33' 120.0 . . ?
C31' C34' H34A 109.5 . . ?
C31' C34' H34B 109.5 . . ?
C31' C34' H34C 109.5 . . ?
H34A C34' H34B 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 109.5 . . ?
O4 S1 N1 105.2(3) . . ?
O4 S1 C28 108.6(3) . . ?
O5 S1 O4 121.7(4) . . ?
O5 S1 N1 105.2(4) . . ?
O5 S1 C28 109.4(3) . . ?
N1 S1 C28 105.4(2) . . ?
C11 O1 C7 117.8(5) . . ?
C5 N1 S1 125.5(4) . . ?
C8 N1 S1 124.1(4) . . ?
C8 N1 C5 104.9(4) . . ?
C5 C6 C1 120.0 . . ?
C7 C6 C5 105.9(4) . . ?
C7 C6 C1 134.1(4) . . ?
C6 C5 N1 109.1(4) . . ?
C4 C5 N1 130.8(4) . . ?
C4 C5 C6 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C7 O1 123.8(6) . . ?
C8 C7 O1 125.0(6) . . ?
C8 C7 C6 111.2(6) . . ?
N1 C8 C9 129.7(5) . . ?
C7 C8 N1 108.8(6) . . ?
C7 C8 C9 121.5(6) . . ?
C8 C9 H9 108.3 . . ?
C8 C9 C10 105.8(5) . . ?
C8 C9 C20 114.5(5) . . ?
C10 C9 H9 108.3 . . ?
C20 C9 H9 108.3 . . ?
C20 C9 C10 111.4(5) . . ?
C9 C10 H10 108.2 . . ?
C11 C10 C9 112.7(6) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C12 107.1(5) . . ?
C12 C10 C9 112.3(6) . . ?
C12 C10 H10 108.2 . . ?
O1 C11 C10 116.6(6) . . ?
O2 C11 O1 117.7(8) . . ?
O2 C11 C10 125.5(8) . . ?
C10 C12 H12C 109.0 . . ?
C10 C12 H12D 109.0 . . ?
H12C C12 H12D 107.8 . . ?
C13 C12 C10 112.7(6) . . ?
C13 C12 H12C 109.0 . . ?
C13 C12 H12D 109.0 . . ?
O3 C13 C12 121.5(7) . . ?
O3 C13 C14 122.0(7) . . ?
C14 C13 C12 116.5(7) . . ?
C15 C14 C13 122.2(5) . . ?
C15 C14 C19 120.0 . . ?
C19 C14 C13 117.7(5) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C26 112.5(9) . . ?
C23 C22 C26 127.5(9) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 C9 119.1(4) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 C9 120.9(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 C27 122.8(11) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C27 117.2(11) . . ?
C22 C26 H26D 109.5 . . ?
C22 C26 H26E 109.5 . . ?
C22 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C23 C27 H27D 109.5 . . ?
C23 C27 H27E 109.5 . . ?
C23 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C28 S1 120.3(3) . . ?
C29 C28 S1 119.6(3) . . ?
C29 C28 C33 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C34 121.6(7) . . ?
C32 C31 C34 118.2(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C34 H34D 109.5 . . ?
C31 C34 H34E 109.5 . . ?
C31 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1' N1' C5' C4' -30.1(6) . . . . ?
S1' N1' C5' C6' 152.0(3) . . . . ?
S1' N1' C8' C7' -151.1(4) . . . . ?
S1' N1' C8' C9' 37.7(7) . . . . ?
S1' C28' C29' C30' 179.9(4) . . . . ?
S1' C28' C33' C32' -179.9(4) . . . . ?
O1' C7' C8' N1' -172.8(6) . . . . ?
O1' C7' C8' C9' -0.8(9) . . . . ?
O3' C13' C14' C19' 11.2(9) . . . . ?
O3' C13' C14' C15' -166.4(6) . . . . ?
O4' S1' N1' C5' 176.9(4) . . . . ?
O4' S1' N1' C8' -38.6(5) . . . . ?
O4' S1' C28' C29' 23.3(4) . . . . ?
O4' S1' C28' C33' -156.9(3) . . . . ?
O5' S1' N1' C5' 48.0(4) . . . . ?
O5' S1' N1' C8' -167.5(4) . . . . ?
O5' S1' C28' C29' 157.2(4) . . . . ?
O5' S1' C28' C33' -22.9(4) . . . . ?
N1' S1' C28' C29' -89.6(3) . . . . ?
N1' S1' C28' C33' 90.3(3) . . . . ?
N1' C5' C6' C1' 178.1(4) . . . . ?
N1' C5' C6' C7' -1.7(4) . . . . ?
N1' C8' C9' C10' -164.7(5) . . . . ?
N1' C8' C9' C20' 72.4(7) . . . . ?
C1B C23' C22' C21' 179.3(15) . . . . ?
C1B C23' C24' C1A 0(3) . . . . ?
C1B C23' C24' C25' -179.2(19) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C3' C2' C1' C6' 0.0 . . . . ?
C3' C4' C5' N1' -177.7(5) . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' C1' 0.0 . . . . ?
C4' C5' C6' C7' -179.9(4) . . . . ?
C5' N1' C8' C7' -2.5(6) . . . . ?
C5' N1' C8' C9' -173.8(5) . . . . ?
C5' C6' C1' C2' 0.0 . . . . ?
C5' C6' C7' O1' 174.7(5) . . . . ?
C5' C6' C7' C8' 0.1(6) . . . . ?
C6' C7' C8' N1' 1.5(6) . . . . ?
C6' C7' C8' C9' 173.5(5) . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
C1' C6' C7' O1' -5.2(9) . . . . ?
C1' C6' C7' C8' -179.7(4) . . . . ?
C7' O1' C11' O2' 170.3(7) . . . . ?
C7' O1' C11' C10' -13.4(10) . . . . ?
C7' C6' C1' C2' 179.8(6) . . . . ?
C7' C8' C9' C10' 25.2(7) . . . . ?
C7' C8' C9' C20' -97.7(6) . . . . ?
C8' N1' C5' C4' -179.5(4) . . . . ?
C8' N1' C5' C6' 2.6(5) . . . . ?
C8' C9' C10' C11' -42.7(7) . . . . ?
C8' C9' C10' C12' 80.5(7) . . . . ?
C8' C9' C20' C21' 58.8(6) . . . . ?
C8' C9' C20' C25' -121.2(5) . . . . ?
C9' C10' C11' O1' 40.1(9) . . . . ?
C9' C10' C11' O2' -144.0(8) . . . . ?
C9' C10' C12' C13' 77.9(7) . . . . ?
C9' C20' C25' C24' -180.0(5) . . . . ?
C10' C9' C20' C21' -60.6(7) . . . . ?
C10' C9' C20' C25' 119.4(6) . . . . ?
C10' C12' C13' O3' -5.6(9) . . . . ?
C10' C12' C13' C14' 173.1(5) . . . . ?
C11' O1' C7' C6' 179.1(6) . . . . ?
C11' O1' C7' C8' -7.2(10) . . . . ?
C11' C10' C12' C13' -155.0(6) . . . . ?
C12' C10' C11' O1' -84.9(7) . . . . ?
C12' C10' C11' O2' 91.0(10) . . . . ?
C12' C13' C14' C19' -167.4(5) . . . . ?
C12' C13' C14' C15' 14.9(8) . . . . ?
C13' C14' C19' C18' -177.7(6) . . . . ?
C13' C14' C15' C16' 177.6(6) . . . . ?
C14' C19' C18' C17' 0.0 . . . . ?
C19' C14' C15' C16' 0.0 . . . . ?
C19' C18' C17' C16' 0.0 . . . . ?
C18' C17' C16' C15' 0.0 . . . . ?
C17' C16' C15' C14' 0.0 . . . . ?
C15' C14' C19' C18' 0.0 . . . . ?
C23' C22' C21' C20' 0.0 . . . . ?
C22' C23' C24' C1A 179(2) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C22' C21' C20' C9' 180.0(5) . . . . ?
C22' C21' C20' C25' 0.0 . . . . ?
C21' C20' C25' C24' 0.0 . . . . ?
C20' C9' C10' C11' 80.1(8) . . . . ?
C20' C9' C10' C12' -156.8(6) . . . . ?
C20' C25' C24' C1A -179(2) . . . . ?
C20' C25' C24' C23' 0.0 . . . . ?
C24' C23' C22' C21' 0.0 . . . . ?
C24' C23' C22' C26' 174(3) . . . . ?
C26' C22' C21' C20' -173(3) . . . . ?
C27' C23' C22' C21' 177(3) . . . . ?
C27' C23' C22' C26' -9(4) . . . . ?
C27' C23' C24' C25' -178.2(19) . . . . ?
C28' S1' N1' C5' -67.2(4) . . . . ?
C28' S1' N1' C8' 77.3(5) . . . . ?
C28' C29' C30' C31' 0.0 . . . . ?
C29' C28' C33' C32' 0.0 . . . . ?
C29' C30' C31' C32' 0.0 . . . . ?
C29' C30' C31' C34' -179.2(8) . . . . ?
C30' C31' C32' C33' 0.0 . . . . ?
C31' C32' C33' C28' 0.0 . . . . ?
C33' C28' C29' C30' 0.0 . . . . ?
C34' C31' C32' C33' 179.2(8) . . . . ?
S1 N1 C5 C6 157.9(3) . . . . ?
S1 N1 C5 C4 -24.2(6) . . . . ?
S1 N1 C8 C7 -158.6(4) . . . . ?
S1 N1 C8 C9 24.1(8) . . . . ?
S1 C28 C29 C30 -176.0(4) . . . . ?
O1 C7 C8 N1 -174.3(5) . . . . ?
O1 C7 C8 C9 3.2(9) . . . . ?
O3 C13 C14 C15 -174.1(7) . . . . ?
O3 C13 C14 C19 2.2(10) . . . . ?
O4 S1 N1 C5 173.9(4) . . . . ?
O4 S1 N1 C8 -36.1(5) . . . . ?
O4 S1 C28 C33 21.5(4) . . . . ?
O4 S1 C28 C29 -162.5(4) . . . . ?
O5 S1 N1 C5 44.2(5) . . . . ?
O5 S1 N1 C8 -165.8(5) . . . . ?
O5 S1 C28 C33 156.5(5) . . . . ?
O5 S1 C28 C29 -27.5(5) . . . . ?
N1 S1 C28 C33 -90.9(4) . . . . ?
N1 S1 C28 C29 85.1(4) . . . . ?
N1 C5 C4 C3 -177.7(5) . . . . ?
N1 C8 C9 C10 -157.1(5) . . . . ?
N1 C8 C9 C20 79.8(7) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C7 C8 N1 2.7(6) . . . . ?
C6 C7 C8 C9 -179.8(4) . . . . ?
C5 N1 C8 C7 -3.6(6) . . . . ?
C5 N1 C8 C9 179.2(5) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C6 C7 O1 176.5(5) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C1 C6 C5 N1 178.2(4) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C6 C7 O1 -3.4(8) . . . . ?
C1 C6 C7 C8 179.5(4) . . . . ?
C7 O1 C11 O2 167.3(6) . . . . ?
C7 O1 C11 C10 -16.7(8) . . . . ?
C7 C6 C5 N1 -1.7(4) . . . . ?
C7 C6 C5 C4 -179.9(4) . . . . ?
C7 C6 C1 C2 179.9(6) . . . . ?
C7 C8 C9 C10 25.9(7) . . . . ?
C7 C8 C9 C20 -97.2(6) . . . . ?
C8 N1 C5 C6 3.3(5) . . . . ?
C8 N1 C5 C4 -178.8(4) . . . . ?
C8 C9 C10 C11 -48.8(7) . . . . ?
C8 C9 C10 C12 72.2(7) . . . . ?
C8 C9 C20 C21 -138.4(5) . . . . ?
C8 C9 C20 C25 44.6(7) . . . . ?
C9 C10 C11 O1 47.3(8) . . . . ?
C9 C10 C11 O2 -136.9(7) . . . . ?
C9 C10 C12 C13 74.6(7) . . . . ?
C9 C20 C25 C24 177.0(5) . . . . ?
C10 C9 C20 C21 101.6(6) . . . . ?
C10 C9 C20 C25 -75.4(6) . . . . ?
C10 C12 C13 O3 -1.1(10) . . . . ?
C10 C12 C13 C14 176.2(6) . . . . ?
C11 O1 C7 C6 173.5(5) . . . . ?
C11 O1 C7 C8 -9.9(9) . . . . ?
C11 C10 C12 C13 -161.1(6) . . . . ?
C12 C10 C11 O1 -76.6(7) . . . . ?
C12 C10 C11 O2 99.1(8) . . . . ?
C12 C13 C14 C15 8.6(9) . . . . ?
C12 C13 C14 C19 -175.1(5) . . . . ?
C13 C14 C15 C16 176.2(6) . . . . ?
C13 C14 C19 C18 -176.4(6) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C22 C21 C20 C9 -177.0(5) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C27 179.2(11) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C20 C9 C10 C11 76.2(7) . . . . ?
C20 C9 C10 C12 -162.8(5) . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 C23 C27 -179.2(10) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C26 C22 C21 C20 -179.3(13) . . . . ?
C26 C22 C23 C24 179.2(15) . . . . ?
C26 C22 C23 C27 -1.7(17) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C28 S1 N1 C5 -71.3(5) . . . . ?
C28 S1 N1 C8 78.6(5) . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C34 175.5(8) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C32 C33 C28 S1 176.0(4) . . . . ?
C32 C33 C28 C29 0.0 . . . . ?
C34 C31 C32 C33 -175.6(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.851
