# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2108127'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2019-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 N O5 S'
_chemical_formula_sum            'C29 H27 N O5 S'
_chemical_formula_weight         501.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9106(16)
_cell_length_b                   11.628(2)
_cell_length_c                   11.7739(19)
_cell_angle_alpha                97.036(14)
_cell_angle_beta                 110.448(14)
_cell_angle_gamma                105.848(14)
_cell_volume                     1306.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      32.8570
_cell_measurement_theta_min      3.1980
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  41.00   1.00   55.00    --   30.00  54.00-120.00   39
  2  ω     83.00 108.00   1.00   55.00    --   30.00  54.00 120.00   25
  3  ω    -74.00  12.00   1.00   55.00    --   30.00  54.00 120.00   86
  4  ω    -74.00 108.00   1.00   55.00    --   30.00  54.00 -30.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0186961000
_diffrn_orient_matrix_UB_12      0.0105189000
_diffrn_orient_matrix_UB_13      -0.0608669000
_diffrn_orient_matrix_UB_21      -0.0646737000
_diffrn_orient_matrix_UB_22      0.0017050000
_diffrn_orient_matrix_UB_23      -0.0004998000
_diffrn_orient_matrix_UB_31      0.0301582000
_diffrn_orient_matrix_UB_32      0.0644718000
_diffrn_orient_matrix_UB_33      0.0261786000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2596
_reflns_number_total             4571
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.133
_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)+(0.1011P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2161
_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
 H1A-C1
 0.96 with sigma of 0.002
 C1-H1B
 0.96 with sigma of 0.002
 H00A-H00C = H1B-H1A
 1.566 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C007 \\sim C008 \\sim C009 \\sim C00A \\sim C00B \\sim C00C \\sim C00D \\sim
C00E \\sim C00G \\sim C00H \\sim C00I \\sim C00J \\sim C00K \\sim C00L \\sim
C00M \\sim C00N \\sim C00O \\sim C00P \\sim C00Q \\sim C00R \\sim C00S \\sim
C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim C1 \\sim C0AA
\\sim C2: within 2.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Others
 Fixed Sof: C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5)
5.a Ternary CH refined with riding coordinates:
 C007(H007), C00B(H00B)
5.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C), C00M(H00D,H00F)
5.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00K(H00K), C00L(H00L), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X)
5.d Idealised Me refined as rotating group:
 C00Y(H00H,H00I,H00J), C0AA(H0AA,H0AB,H0AC), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.72103(10) 0.52103(10) 0.45890(9) 0.0434(3) Uani 1 1 d . . . . .
O002 O 0.8450(3) 0.5899(3) 0.4477(3) 0.0503(7) Uani 1 1 d . . . . .
O003 O 0.6394(3) 0.5846(3) 0.4939(3) 0.0544(8) Uani 1 1 d . . . . .
N004 N 0.6224(3) 0.4250(3) 0.3225(3) 0.0432(8) Uani 1 1 d . . . . .
O005 O 0.5449(4) -0.0431(3) 0.2043(3) 0.0782(11) Uani 1 1 d . . . . .
O006 O 0.3682(3) 0.1230(3) 0.2253(4) 0.0857(12) Uani 1 1 d . . . . .
C007 C 0.6479(4) 0.1993(4) 0.1647(4) 0.0480(8) Uani 1 1 d . U . . .
H007 H 0.569093 0.143948 0.089805 0.058 Uiso 1 1 calc R . . . .
C008 C 0.6667(4) 0.3286(4) 0.1494(4) 0.0454(8) Uani 1 1 d . U . . .
C009 C 0.7616(4) 0.4307(4) 0.5655(4) 0.0502(9) Uani 1 1 d . U . . .
C00A C 0.6594(4) 0.4266(4) 0.2177(4) 0.0452(8) Uani 1 1 d . U . . .
C00B C 0.6130(4) 0.1773(4) 0.2779(4) 0.0472(8) Uani 1 1 d . U . . .
H00B H 0.689515 0.233333 0.353948 0.057 Uiso 1 1 calc R . . . .
C00C C 0.7765(4) 0.1685(4) 0.1693(4) 0.0503(8) Uani 1 1 d . U . . .
C00D C 0.6810(4) 0.5338(4) 0.1627(4) 0.0498(8) Uani 1 1 d . U . . .
C00E C 0.8793(4) 0.3966(4) 0.5861(4) 0.0567(9) Uani 1 1 d . U . . .
H00E H 0.935321 0.421901 0.543470 0.068 Uiso 1 1 calc R . . . .
O00F O 0.6466(5) 0.0449(3) 0.4082(4) 0.0990(14) Uani 1 1 d . . . . .
C00G C 0.9124(5) 0.3254(5) 0.6700(4) 0.0615(10) Uani 1 1 d . U . . .
H00G H 0.991566 0.303848 0.683917 0.074 Uiso 1 1 calc R . . . .
C00H C 0.4904(4) 0.3352(4) 0.3040(4) 0.0466(9) Uani 1 1 d . U . . .
H00A H 0.415959 0.350565 0.240197 0.056 Uiso 1 1 calc DR . . . .
H00C H 0.476418 0.346853 0.380964 0.056 Uiso 1 1 calc DR . . . .
C00I C 0.4806(5) 0.2027(4) 0.2656(4) 0.0500(9) Uani 1 1 d . U . . .
C00J C 0.7068(5) 0.4992(4) 0.0578(4) 0.0534(8) Uani 1 1 d . U . . .
C00K C 0.7683(5) 0.0776(4) 0.0769(4) 0.0551(9) Uani 1 1 d . U . . .
H00K H 0.682655 0.032709 0.012223 0.066 Uiso 1 1 calc R . . . .
C00L C 0.8859(5) 0.0526(4) 0.0792(4) 0.0588(10) Uani 1 1 d . U . . .
H00L H 0.878756 -0.007878 0.015335 0.071 Uiso 1 1 calc R . . . .
C00M C 0.6966(5) 0.3667(4) 0.0404(4) 0.0528(8) Uani 1 1 d . U . . .
H00D H 0.783116 0.357567 0.042677 0.063 Uiso 1 1 calc R . . . .
H00F H 0.621948 0.317476 -0.038518 0.063 Uiso 1 1 calc R . . . .
C00N C 0.5951(5) 0.0456(5) 0.2888(5) 0.0575(10) Uani 1 1 d . U . . .
C00O C 0.8306(5) 0.2856(5) 0.7334(4) 0.0634(10) Uani 1 1 d . U . . .
C00P C 0.6804(5) 0.3930(5) 0.6300(4) 0.0585(10) Uani 1 1 d . U . . .
H00P H 0.602753 0.416460 0.618226 0.070 Uiso 1 1 calc R . . . .
C00Q C 0.6767(5) 0.6496(4) 0.1963(4) 0.0585(9) Uani 1 1 d . U . . .
H00Q H 0.657523 0.671549 0.265264 0.070 Uiso 1 1 calc R . . . .
C00R C 0.7346(5) 0.5842(4) -0.0102(4) 0.0628(10) Uani 1 1 d . U . . .
H00R H 0.755420 0.563037 -0.078294 0.075 Uiso 1 1 calc R . . . .
C00S C 1.0113(5) 0.1153(5) 0.1734(4) 0.0632(10) Uani 1 1 d . U . . .
H00S H 1.089730 0.097099 0.175259 0.076 Uiso 1 1 calc R . . . .
C00T C 0.7015(5) 0.7332(5) 0.1254(4) 0.0663(11) Uani 1 1 d . U . . .
H00T H 0.698256 0.811762 0.146069 0.080 Uiso 1 1 calc R . . . .
C00U C 0.7312(5) 0.6991(5) 0.0235(5) 0.0692(11) Uani 1 1 d . U . . .
H00U H 0.749107 0.756021 -0.022810 0.083 Uiso 1 1 calc R . . . .
C00V C 0.7137(5) 0.3209(5) 0.7115(4) 0.0649(10) Uani 1 1 d . U . . .
H00V H 0.656920 0.294802 0.753305 0.078 Uiso 1 1 calc R . . . .
C00W C 0.9039(5) 0.2321(5) 0.2636(4) 0.0663(10) Uani 1 1 d . U . . .
H00W H 0.911944 0.293797 0.326850 0.080 Uiso 1 1 calc R . . . .
C00X C 1.0217(5) 0.2055(5) 0.2659(5) 0.0734(11) Uani 1 1 d . U . . .
H00X H 1.107658 0.249245 0.330692 0.088 Uiso 1 1 calc R . . . .
C00Y C 0.8643(6) 0.2043(6) 0.8224(5) 0.0865(15) Uani 1 1 d . U . . .
H00H H 0.912323 0.155567 0.796342 0.130 Uiso 1 1 calc GR . . . .
H00I H 0.779692 0.151044 0.822091 0.130 Uiso 1 1 calc GR . . . .
H00J H 0.922354 0.254864 0.905173 0.130 Uiso 1 1 calc GR . . . .
C1 C 0.6496(9) -0.0761(7) 0.4342(8) 0.123(2) Uani 1 1 d D U . . .
C0AA C 0.8061(19) -0.0612(15) 0.4703(16) 0.133(4) Uani 0.5 1 d . U P A 1
H0AA H 0.829419 -0.050071 0.399953 0.200 Uiso 0.5 1 calc GR . P A 1
H0AB H 0.822104 -0.133588 0.493971 0.200 Uiso 0.5 1 calc GR . P A 1
H0AC H 0.863042 0.009385 0.539009 0.200 Uiso 0.5 1 calc GR . P A 1
C2 C 0.724(2) -0.0740(15) 0.5288(16) 0.141(4) Uani 0.5 1 d . U P A 2
H2A H 0.805889 -0.084635 0.523348 0.211 Uiso 0.5 1 calc GR . P A 2
H2B H 0.680460 -0.139415 0.559523 0.211 Uiso 0.5 1 calc GR . P A 2
H2C H 0.748538 0.003679 0.584940 0.211 Uiso 0.5 1 calc GR . P A 2
H1A H 0.564(2) -0.122(3) 0.364(2) 0.068(14) Uiso 1 1 d D . . . .
H1B H 0.632(4) -0.064(7) 0.508(2) 0.16(4) Uiso 1 1 d 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
S001 O002 1.431(3) . ?
S001 O003 1.432(3) . ?
S001 N004 1.638(3) . ?
S001 C009 1.750(5) . ?
N004 C00A 1.427(5) . ?
N004 C00H 1.454(5) . ?
O005 C00N 1.188(5) . ?
O006 C00I 1.206(5) . ?
C007 H007 0.9800 . ?
C007 C008 1.502(6) . ?
C007 C00B 1.540(6) . ?
C007 C00C 1.526(5) . ?
C008 C00A 1.350(5) . ?
C008 C00M 1.517(6) . ?
C009 C00E 1.396(5) . ?
C009 C00P 1.376(6) . ?
C00A C00D 1.474(6) . ?
C00B H00B 0.9800 . ?
C00B C00I 1.514(5) . ?
C00B C00N 1.518(6) . ?
C00C C00K 1.381(5) . ?
C00C C00W 1.368(6) . ?
C00D C00J 1.396(6) . ?
C00D C00Q 1.375(6) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.381(6) . ?
O00F C00N 1.321(6) . ?
O00F C1 1.482(8) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.375(7) . ?
C00H H00A 0.9700 . ?
C00H H00C 0.9700 . ?
C00H C00I 1.515(6) . ?
C00J C00M 1.498(6) . ?
C00J C00R 1.381(6) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.383(6) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.353(6) . ?
C00M H00D 0.9700 . ?
C00M H00F 0.9700 . ?
C00O C00V 1.395(6) . ?
C00O C00Y 1.513(7) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.370(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.389(6) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.361(6) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.367(6) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.388(7) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00X 1.394(6) . ?
C00X H00X 0.9300 . ?
C00Y H00H 0.9600 . ?
C00Y H00I 0.9600 . ?
C00Y H00J 0.9600 . ?
C1 C0AA 1.562(19) . ?
C1 C2 1.118(16) . ?
C1 H1A 0.960(2) . ?
C1 H1B 0.961(2) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H1B 0.99(5) . ?

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
O002 S001 O003 119.55(18) . . ?
O002 S001 N004 105.88(17) . . ?
O002 S001 C009 109.36(18) . . ?
O003 S001 N004 108.04(17) . . ?
O003 S001 C009 106.93(19) . . ?
N004 S001 C009 106.4(2) . . ?
C00A N004 S001 122.4(3) . . ?
C00A N004 C00H 117.5(3) . . ?
C00H N004 S001 120.1(3) . . ?
C008 C007 H007 107.4 . . ?
C008 C007 C00B 113.0(3) . . ?
C008 C007 C00C 109.1(4) . . ?
C00B C007 H007 107.4 . . ?
C00C C007 H007 107.4 . . ?
C00C C007 C00B 112.4(3) . . ?
C007 C008 C00M 120.7(3) . . ?
C00A C008 C007 131.2(4) . . ?
C00A C008 C00M 108.1(4) . . ?
C00E C009 S001 119.3(3) . . ?
C00P C009 S001 121.5(3) . . ?
C00P C009 C00E 119.2(4) . . ?
N004 C00A C00D 123.5(3) . . ?
C008 C00A N004 125.1(4) . . ?
C008 C00A C00D 111.1(4) . . ?
C007 C00B H00B 108.9 . . ?
C00I C00B C007 110.4(3) . . ?
C00I C00B H00B 108.9 . . ?
C00I C00B C00N 109.2(4) . . ?
C00N C00B C007 110.7(3) . . ?
C00N C00B H00B 108.9 . . ?
C00K C00C C007 121.0(4) . . ?
C00W C00C C007 120.8(4) . . ?
C00W C00C C00K 118.2(4) . . ?
C00J C00D C00A 107.5(4) . . ?
C00Q C00D C00A 131.5(4) . . ?
C00Q C00D C00J 121.0(4) . . ?
C009 C00E H00E 120.1 . . ?
C00G C00E C009 119.9(4) . . ?
C00G C00E H00E 120.1 . . ?
C00N O00F C1 115.5(5) . . ?
C00E C00G H00G 119.3 . . ?
C00O C00G C00E 121.3(4) . . ?
C00O C00G H00G 119.3 . . ?
N004 C00H H00A 108.8 . . ?
N004 C00H H00C 108.8 . . ?
N004 C00H C00I 113.8(3) . . ?
H00A C00H H00C 107.7 . . ?
C00I C00H H00A 108.8 . . ?
C00I C00H H00C 108.8 . . ?
O006 C00I C00B 123.1(4) . . ?
O006 C00I C00H 118.8(4) . . ?
C00B C00I C00H 118.1(4) . . ?
C00D C00J C00M 108.8(4) . . ?
C00R C00J C00D 119.6(4) . . ?
C00R C00J C00M 131.5(4) . . ?
C00C C00K H00K 119.6 . . ?
C00C C00K C00L 120.9(4) . . ?
C00L C00K H00K 119.6 . . ?
C00K C00L H00L 119.7 . . ?
C00S C00L C00K 120.6(4) . . ?
C00S C00L H00L 119.7 . . ?
C008 C00M H00D 110.9 . . ?
C008 C00M H00F 110.9 . . ?
C00J C00M C008 104.4(3) . . ?
C00J C00M H00D 110.9 . . ?
C00J C00M H00F 110.9 . . ?
H00D C00M H00F 108.9 . . ?
O005 C00N C00B 126.0(5) . . ?
O005 C00N O00F 125.0(5) . . ?
O00F C00N C00B 109.0(4) . . ?
C00G C00O C00V 117.8(4) . . ?
C00G C00O C00Y 121.4(4) . . ?
C00V C00O C00Y 120.8(5) . . ?
C009 C00P H00P 119.9 . . ?
C00V C00P C009 120.1(4) . . ?
C00V C00P H00P 119.9 . . ?
C00D C00Q H00Q 120.6 . . ?
C00D C00Q C00T 118.7(5) . . ?
C00T C00Q H00Q 120.6 . . ?
C00J C00R H00R 120.3 . . ?
C00U C00R C00J 119.4(5) . . ?
C00U C00R H00R 120.3 . . ?
C00L C00S H00S 120.3 . . ?
C00L C00S C00X 119.5(4) . . ?
C00X C00S H00S 120.3 . . ?
C00Q C00T H00T 120.1 . . ?
C00U C00T C00Q 119.8(5) . . ?
C00U C00T H00T 120.1 . . ?
C00R C00U C00T 121.4(5) . . ?
C00R C00U H00U 119.3 . . ?
C00T C00U H00U 119.3 . . ?
C00O C00V H00V 119.2 . . ?
C00P C00V C00O 121.6(5) . . ?
C00P C00V H00V 119.2 . . ?
C00C C00W H00W 119.7 . . ?
C00C C00W C00X 120.6(4) . . ?
C00X C00W H00W 119.7 . . ?
C00S C00X C00W 120.3(5) . . ?
C00S C00X H00X 119.9 . . ?
C00W C00X H00X 119.9 . . ?
C00O C00Y H00H 109.5 . . ?
C00O C00Y H00I 109.5 . . ?
C00O C00Y H00J 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
H00H C00Y H00J 109.5 . . ?
H00I C00Y H00J 109.5 . . ?
O00F C1 C0AA 101.8(8) . . ?
O00F C1 H1A 94(3) . . ?
O00F C1 H1B 96(6) . . ?
C0AA C1 H1A 136(3) . . ?
C0AA C1 H1B 110(3) . . ?
C2 C1 O00F 116.4(11) . . ?
C2 C1 H1A 146(3) . . ?
C2 C1 H1B 56(3) . . ?
H1A C1 H1B 109.2(3) . . ?
C1 C0AA H0AA 109.5 . . ?
C1 C0AA H0AB 109.5 . . ?
C1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H1B 53.8(12) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2A C2 H1B 163.2 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H1B 80.0 . . ?
H2C C2 H1B 78.9 . . ?

_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.842
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 2108129'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ss
_chemical_formula_moiety         'C28 H25 N O5 S2'
_chemical_formula_sum            'C28 H25 N O5 S2'
_chemical_formula_weight         519.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3217(11)
_cell_length_b                   10.3997(14)
_cell_length_c                   15.418(2)
_cell_angle_alpha                84.830(2)
_cell_angle_beta                 78.631(2)
_cell_angle_gamma                85.649(2)
_cell_volume                     1300.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.434
_cell_measurement_theta_min      2.473
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0399 before and 0.0345 after correction. The Ratio of minimum to maximum transmission is 0.9413. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14167
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.473
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3736
_reflns_number_total             4576
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.083
_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)+(0.0637P)²+2.0487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C16, C17, C18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within
1.7A with sigma of 0.001 and sigma for terminal atoms of 0.005
C8 \\sim C9 \\sim C10: within 1.7A with sigma of 0.001 and sigma for terminal
atoms of 0.005
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C25(H25), C26(H26), C27(H27), C28(H28)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.27894(9) 0.37427(8) 0.30683(5) 0.0387(2) Uani 1 1 d . . . . .
S1 S 0.81828(10) 0.41589(9) 0.08723(5) 0.0448(2) Uani 1 1 d . . . . .
O1 O 0.2814(3) 0.3132(2) 0.22719(15) 0.0494(6) Uani 1 1 d . . . . .
O2 O 0.2627(3) 0.3005(2) 0.39037(16) 0.0538(6) Uani 1 1 d . . . . .
O3 O 0.7298(4) 0.3975(3) 0.44579(19) 0.0715(8) Uani 1 1 d . . . . .
O4 O 0.6750(4) 0.1064(3) 0.4717(2) 0.0818(10) Uani 1 1 d . . . . .
O5 O 0.9188(4) 0.1284(4) 0.3833(2) 0.0842(10) Uani 1 1 d . . . . .
N1 N 0.4537(3) 0.4459(3) 0.29325(16) 0.0390(6) Uani 1 1 d . . . . .
C1 C -0.2576(6) 0.8025(4) 0.3438(4) 0.0814(14) Uani 1 1 d . . . . .
H1A H -0.211171 0.885326 0.330522 0.122 Uiso 1 1 calc GR . . . .
H1B H -0.318059 0.796583 0.403716 0.122 Uiso 1 1 calc GR . . . .
H1C H -0.330071 0.792509 0.303810 0.122 Uiso 1 1 calc GR . . . .
C2 C -0.1220(4) 0.6972(3) 0.3333(3) 0.0515(9) Uani 1 1 d . . . . .
C3 C -0.0807(4) 0.6329(4) 0.2565(2) 0.0526(9) Uani 1 1 d . . . . .
H3 H -0.136302 0.656283 0.210187 0.063 Uiso 1 1 calc R . . . .
C4 C 0.0414(4) 0.5349(3) 0.2472(2) 0.0447(8) Uani 1 1 d . . . . .
H4 H 0.068265 0.493027 0.194957 0.054 Uiso 1 1 calc R . . . .
C5 C 0.1237(4) 0.4993(3) 0.3165(2) 0.0378(7) Uani 1 1 d . . . . .
C6 C 0.0836(4) 0.5625(4) 0.3937(2) 0.0479(8) Uani 1 1 d . . . . .
H6 H 0.138335 0.538592 0.440346 0.057 Uiso 1 1 calc R . . . .
C7 C -0.0375(5) 0.6608(4) 0.4014(2) 0.0543(9) Uani 1 1 d . . . . .
H7 H -0.063190 0.703543 0.453250 0.065 Uiso 1 1 calc R . . . .
C8 C 0.7076(9) 0.0613(7) 0.6208(4) 0.130(2) Uani 1 1 d . U . . .
H8A H 0.735456 0.149198 0.620659 0.195 Uiso 1 1 calc GR . . . .
H8B H 0.766692 0.006647 0.658911 0.195 Uiso 1 1 calc GR . . . .
H8C H 0.591758 0.055223 0.641944 0.195 Uiso 1 1 calc GR . . . .
C9 C 0.7487(9) 0.0225(7) 0.5367(4) 0.126(2) Uani 1 1 d . U . . .
H9A H 0.714546 -0.064620 0.536934 0.151 Uiso 1 1 calc R . . . .
H9B H 0.867259 0.020065 0.518308 0.151 Uiso 1 1 calc R . . . .
C10 C 0.7752(5) 0.1534(4) 0.4009(2) 0.0538(9) Uani 1 1 d . U . . .
C11 C 0.6806(4) 0.2493(3) 0.3458(2) 0.0419(7) Uani 1 1 d . . . . .
H11 H 0.574171 0.215151 0.345518 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6511(4) 0.3741(3) 0.3920(2) 0.0426(8) Uani 1 1 d . . . . .
C13 C 0.5183(4) 0.4716(3) 0.3709(2) 0.0447(8) Uani 1 1 d . . . . .
H13A H 0.428844 0.472786 0.421823 0.054 Uiso 1 1 calc R . . . .
H13B H 0.561857 0.556692 0.361152 0.054 Uiso 1 1 calc R . . . .
C14 C 0.7757(4) 0.2670(3) 0.2487(2) 0.0429(7) Uani 1 1 d . . . . .
H14 H 0.887013 0.288828 0.251489 0.052 Uiso 1 1 calc R . . . .
C15 C 0.7927(7) 0.1438(4) 0.2015(3) 0.0799(8) Uani 1 1 d . U . . .
C16 C 0.9455(7) 0.0835(5) 0.1731(3) 0.0859(8) Uani 1 1 d . U . . .
H16 H 1.039653 0.114154 0.185871 0.103 Uiso 1 1 calc R . . . .
C17 C 0.9544(8) -0.0280(5) 0.1234(3) 0.0903(8) Uani 1 1 d . U . . .
H17 H 1.055427 -0.070472 0.103032 0.108 Uiso 1 1 calc R . . . .
C18 C 0.8177(8) -0.0703(5) 0.1065(3) 0.0898(8) Uani 1 1 d . U . . .
H18 H 0.826445 -0.142048 0.073652 0.108 Uiso 1 1 calc R . . . .
C19 C 0.6688(8) -0.0150(5) 0.1343(3) 0.0866(8) Uani 1 1 d . U . . .
H19 H 0.576044 -0.048180 0.121702 0.104 Uiso 1 1 calc R . . . .
C20 C 0.6550(7) 0.0931(4) 0.1825(3) 0.0816(8) Uani 1 1 d . U . . .
H20 H 0.551674 0.132300 0.202527 0.098 Uiso 1 1 calc R . . . .
C21 C 0.7050(4) 0.3762(3) 0.1928(2) 0.0375(7) Uani 1 1 d . . . . .
C22 C 0.5658(4) 0.4538(3) 0.21015(19) 0.0358(7) Uani 1 1 d . . . . .
C23 C 0.5464(4) 0.5516(3) 0.1399(2) 0.0381(7) Uani 1 1 d . . . . .
C24 C 0.6762(4) 0.5409(3) 0.0672(2) 0.0410(7) Uani 1 1 d . . . . .
C25 C 0.6829(5) 0.6238(4) -0.0096(2) 0.0520(9) Uani 1 1 d . . . . .
H25 H 0.769461 0.615726 -0.057509 0.062 Uiso 1 1 calc R . . . .
C26 C 0.5590(5) 0.7173(4) -0.0126(2) 0.0589(10) Uani 1 1 d . . . . .
H26 H 0.560583 0.772507 -0.063614 0.071 Uiso 1 1 calc R . . . .
C27 C 0.4309(5) 0.7312(4) 0.0595(3) 0.0579(10) Uani 1 1 d . . . . .
H27 H 0.348821 0.796329 0.056122 0.069 Uiso 1 1 calc R . . . .
C28 C 0.4233(4) 0.6498(3) 0.1362(2) 0.0473(8) Uani 1 1 d . . . . .
H28 H 0.337763 0.660280 0.184347 0.057 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O1 1.428(2) . ?
S001 O2 1.427(2) . ?
S001 N1 1.652(3) . ?
S001 C5 1.756(3) . ?
S1 C21 1.744(3) . ?
S1 C24 1.738(3) . ?
O3 C12 1.205(4) . ?
O4 C9 1.464(5) . ?
O4 C10 1.317(5) . ?
O5 C10 1.186(5) . ?
N1 C13 1.459(4) . ?
N1 C22 1.428(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.507(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 C6 1.383(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.363(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.526(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.516(5) . ?
C11 C14 1.551(4) . ?
C12 C13 1.505(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C14 C15 1.514(6) . ?
C14 C21 1.517(4) . ?
C15 C16 1.382(7) . ?
C15 C20 1.388(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.436(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.329(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.333(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.356(4) . ?
C22 C23 1.442(4) . ?
C23 C24 1.401(4) . ?
C23 C28 1.396(5) . ?
C24 C25 1.395(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S001 N1 106.70(13) . . ?
O1 S001 C5 108.84(15) . . ?
O2 S001 O1 120.78(16) . . ?
O2 S001 N1 106.13(14) . . ?
O2 S001 C5 107.67(15) . . ?
N1 S001 C5 105.77(14) . . ?
C24 S1 C21 91.88(15) . . ?
C10 O4 C9 117.1(4) . . ?
C13 N1 S001 119.5(2) . . ?
C22 N1 S001 122.1(2) . . ?
C22 N1 C13 116.4(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 C7 118.3(3) . . ?
C7 C2 C1 120.6(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 S001 120.4(2) . . ?
C6 C5 S001 119.6(2) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
O4 C9 H9A 108.8 . . ?
O4 C9 H9B 108.8 . . ?
C8 C9 O4 113.7(5) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O4 C10 C11 110.0(3) . . ?
O5 C10 O4 125.5(4) . . ?
O5 C10 C11 124.5(4) . . ?
C10 C11 H11 108.6 . . ?
C10 C11 C14 110.6(3) . . ?
C12 C11 C10 107.1(3) . . ?
C12 C11 H11 108.6 . . ?
C12 C11 C14 113.2(3) . . ?
C14 C11 H11 108.6 . . ?
O3 C12 C11 122.1(3) . . ?
O3 C12 C13 118.7(3) . . ?
C13 C12 C11 119.3(3) . . ?
N1 C13 C12 113.9(3) . . ?
N1 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C11 C14 H14 106.8 . . ?
C15 C14 C11 112.4(3) . . ?
C15 C14 H14 106.8 . . ?
C15 C14 C21 109.2(3) . . ?
C21 C14 C11 114.2(3) . . ?
C21 C14 H14 106.8 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 C20 119.1(5) . . ?
C20 C15 C14 120.2(4) . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 118.0(6) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 118.3 . . ?
C17 C18 C19 123.3(5) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(6) . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C19 121.2(5) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C14 C21 S1 117.2(2) . . ?
C22 C21 S1 111.3(2) . . ?
C22 C21 C14 131.5(3) . . ?
N1 C22 C23 122.5(3) . . ?
C21 C22 N1 123.1(3) . . ?
C21 C22 C23 114.3(3) . . ?
C24 C23 C22 111.0(3) . . ?
C28 C23 C22 129.9(3) . . ?
C28 C23 C24 119.1(3) . . ?
C23 C24 S1 111.5(2) . . ?
C25 C24 S1 127.0(3) . . ?
C25 C24 C23 121.5(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 H28 120.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1164_auto
_database_code_depnum_ccdc_archive 'CCDC 2108131'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H29 N O5 S'
_chemical_formula_sum            'C29 H29 N O5 S'
_chemical_formula_weight         503.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.04250(10)
_cell_length_b                   16.36150(10)
_cell_length_c                   14.86460(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.3890(10)
_cell_angle_gamma                90
_cell_volume                     2623.08(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9560
_cell_measurement_theta_min      3.0480
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26154
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         4.071
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   3.00   0.50    1.00    --   42.30 -82.00-150.00   84
  2  ω     38.00  70.00   0.50    1.00    --   42.30 -82.00 -60.00   64
  3  ω    -47.00   3.00   0.50    1.00    --   42.30 -77.00-180.00  100
  4  ω     27.00  70.00   0.50    1.00    --   42.30 -82.00-150.00   86
  5  ω     -2.00  71.00   0.50    1.00    --   42.30 -54.00-150.00  146
  6  ω     82.00 131.00   0.50    1.00    --   42.30  11.00 -90.00   98
  7  ω     15.00  69.00   0.50    1.00    --   42.30 -82.00  60.00  108
  8  ω     11.00  59.00   0.50    1.00    --   42.30 -77.00-180.00   96
  9  ω     33.00  64.00   0.50    1.00    --   42.30 -65.00 -90.00   62
 10  ω    -47.00  23.00   0.50    1.00    --   42.30 -82.00   0.00  140
 11  ω     29.00  70.00   0.50    1.00    --   42.30 -82.00 120.00   82
 12  ω    -39.00  14.00   0.50    1.00    --   42.30 -77.00  60.00  106
 13  ω     26.00  58.00   0.50    1.00    --   42.30 -77.00  60.00   64
 14  ω    -28.00  16.00   0.50    1.00    --   42.30 -82.00 120.00   88
 15  ω     21.00  70.00   0.50    1.00    --   42.30  11.00 -90.00   98
 16  ω    -46.00  -7.00   0.50    1.00    --   42.30  11.00 -90.00   78
 17  ω    -45.00   7.00   0.50    1.00    --   42.30 -82.00  60.00  104
 18  ω     -1.00  25.00   0.50    1.00    --   42.30 -82.00 -60.00   52
 19  ω     77.00 103.00   0.50    1.00    --   42.30  82.00 -90.00   52
 20  ω     15.00  65.00   0.50    1.00    --   42.30  82.00 -90.00  100
 21  ω    -45.00 -19.00   0.50    1.00    --   42.30 -65.00 -90.00   52
 22  ω     37.00  68.00   0.50    1.00    --   42.30 -82.00   0.00   62
 23  ω     86.00 112.00   0.50    2.46    --   93.70 -50.00  60.00   52
 24  ω     11.00  86.00   0.50    2.46    --   93.70 -33.00 120.00  150
 25  ω     12.00 120.00   0.50    2.46    --   93.70 -82.00-150.00  216
 26  ω      5.00  42.00   0.50    2.46    --   93.70 -50.00  60.00   74
 27  ω     35.00 102.00   0.50    2.46    --   93.70 -82.00 -90.00  134
 28  ω     42.00 121.00   0.50    2.46    --   93.70 -82.00  90.00  158
 29  ω     13.00  96.00   0.50    2.46    --   93.70 -82.00  30.00  166
 30  ω     70.00  96.00   0.50    2.46    --   93.70 -82.00   0.00   52
 31  ω     12.00 121.00   0.50    2.46    --   93.70 -33.00 -60.00  218
 32  ω     66.00  92.00   0.50    2.46    --   93.70 -82.00-180.00   52
 33  ω    138.00 168.00   0.50    2.46    --   93.70  59.00  30.00   60
 34  ω    106.00 132.00   0.50    2.46    --   93.70  59.00  30.00   52
 35  ω     69.00  95.00   0.50    2.46    --   93.70 -82.00 -60.00   52
 36  ω      4.00  98.00   0.50    2.46    --   93.70 -82.00 150.00  188
 37  ω      4.00  70.00   0.50    2.46    --   93.70 -82.00-120.00  132
 38  ω     11.00  60.00   0.50    2.46    --   93.70 -77.00 120.00   98
 39  ω      4.00  98.00   0.50    2.46    --   93.70 -82.00 -30.00  188
 40  ω     80.00 106.00   0.50    2.46    --   93.70 -82.00 120.00   52
 41  ω     89.00 114.00   0.50    2.46    --   93.70 -59.00  90.00   50
 42  ω    108.00 153.00   0.50    2.46    --   93.70  50.00   0.00   90
 43  ω     37.00  93.00   0.50    2.46    --   93.70 -82.00  60.00  112
 44  ω      6.00  32.00   0.50    2.46    --   93.70 -59.00  90.00   52
 45  ω      4.00  49.00   0.50    2.46    --   93.70 -68.00 -90.00   90
 46  ω     35.00  68.00   0.50    2.46    --   93.70 -82.00   0.00   66
 47  ω      4.00 182.00   0.50    2.46    --   93.70   0.00-150.00  356
 48  ω      6.00  54.00   0.50    2.46    --   93.70 -77.00 -60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0343416000
_diffrn_orient_matrix_UB_12      0.0912621000
_diffrn_orient_matrix_UB_13      -0.0107981000
_diffrn_orient_matrix_UB_21      -0.0734180000
_diffrn_orient_matrix_UB_22      -0.0076877000
_diffrn_orient_matrix_UB_23      0.0767486000
_diffrn_orient_matrix_UB_31      0.1176766000
_diffrn_orient_matrix_UB_32      0.0218556000
_diffrn_orient_matrix_UB_33      0.0724402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4210
_reflns_number_total             4776
_reflns_odcompleteness_completeness 99.65
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.00116(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.077
_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)+(0.0553P)²+0.3641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1069
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C8(H8), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C35(H35), C12(H12), C15(H15), C31(H31), C34(H34), C14(H14),
 C17(H17), C32(H32), C13(H13), C20(H20), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C36(H36A,H36B,H36C)
2.e Idealised tetrahedral OH refined as rotating group:
 O29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S21 S 0.92913(4) 0.61781(3) 0.70273(3) 0.06794(15) Uani 1 1 d . . . . .
O28 O 0.81004(10) 0.45278(7) 1.01276(7) 0.0639(3) Uani 1 1 d . . . . .
O29 O 1.04254(9) 0.40842(7) 0.92445(7) 0.0625(3) Uani 1 1 d . . . . .
H29 H 1.098436 0.438444 0.950845 0.094 Uiso 1 1 calc R U . . .
O25 O 0.79610(10) 0.31963(6) 0.97584(7) 0.0626(3) Uani 1 1 d . . . . .
O23 O 1.05360(11) 0.63314(8) 0.74956(9) 0.0821(4) Uani 1 1 d . . . . .
N10 N 0.90925(11) 0.51869(8) 0.70495(8) 0.0606(3) Uani 1 1 d . . . . .
O22 O 0.88754(14) 0.64363(8) 0.60986(8) 0.0881(4) Uani 1 1 d . . . . .
C24 C 0.81098(12) 0.39797(9) 0.95816(10) 0.0523(3) Uani 1 1 d . . . . .
C11 C 0.59102(12) 0.43671(9) 0.83038(9) 0.0514(3) Uani 1 1 d . . . . .
C6 C 0.71335(12) 0.46055(8) 0.80623(9) 0.0496(3) Uani 1 1 d . . . . .
H6 H 0.728108 0.517956 0.824033 0.060 Uiso 1 1 calc R U . . .
C5 C 0.70723(12) 0.45615(9) 0.70377(9) 0.0515(3) Uani 1 1 d . . . . .
C8 C 0.94946(12) 0.45612(9) 0.86610(9) 0.0519(3) Uani 1 1 d . . . . .
H8 H 0.944857 0.509794 0.894441 0.062 Uiso 1 1 calc R U . . .
C7 C 0.82672(12) 0.41127(8) 0.86066(9) 0.0491(3) Uani 1 1 d . . . . .
H7 H 0.830243 0.358144 0.830881 0.059 Uiso 1 1 calc R U . . .
C1 C 0.79251(13) 0.48524(9) 0.65996(9) 0.0549(3) Uani 1 1 d . . . . .
C2 C 0.75648(14) 0.46945(10) 0.56038(10) 0.0608(4) Uani 1 1 d . . . . .
C9 C 0.98933(13) 0.46737(10) 0.77481(10) 0.0594(4) Uani 1 1 d . . . . .
H9A H 1.071916 0.490843 0.787723 0.071 Uiso 1 1 calc R U . . .
H9B H 0.995139 0.413748 0.748222 0.071 Uiso 1 1 calc R U . . .
C4 C 0.60466(15) 0.41644(12) 0.63444(11) 0.0619(4) Uani 1 1 d . . . . .
C16 C 0.55042(13) 0.35639(10) 0.82751(11) 0.0609(4) Uani 1 1 d . . . . .
H16 H 0.600469 0.315132 0.812394 0.073 Uiso 1 1 calc R U . . .
C3 C 0.64408(15) 0.42795(10) 0.54516(11) 0.0653(4) Uani 1 1 d . . . . .
C30 C 0.82861(15) 0.66230(10) 0.76655(11) 0.0650(4) Uani 1 1 d . . . . .
C35 C 0.86780(16) 0.67478(10) 0.86061(12) 0.0687(4) Uani 1 1 d . . . . .
H35 H 0.948030 0.660732 0.890330 0.082 Uiso 1 1 calc R U . . .
C12 C 0.51566(16) 0.49653(11) 0.85460(12) 0.0693(4) Uani 1 1 d . . . . .
H12 H 0.541391 0.550774 0.857848 0.083 Uiso 1 1 calc R U . . .
C15 C 0.43703(15) 0.33647(12) 0.84667(12) 0.0725(4) Uani 1 1 d . . . . .
H15 H 0.410796 0.282333 0.843802 0.087 Uiso 1 1 calc R U . . .
C31 C 0.70956(17) 0.68339(11) 0.72222(14) 0.0768(5) Uani 1 1 d . . . . .
H31 H 0.683033 0.675344 0.659125 0.092 Uiso 1 1 calc R U . . .
C34 C 0.78748(19) 0.70807(11) 0.90984(14) 0.0773(5) Uani 1 1 d . . . . .
H34 H 0.814180 0.716108 0.972928 0.093 Uiso 1 1 calc R U . . .
C14 C 0.36313(17) 0.39707(14) 0.87000(15) 0.0856(6) Uani 1 1 d . . . . .
H14 H 0.286694 0.384056 0.882975 0.103 Uiso 1 1 calc R U . . .
C17 C 0.81455(18) 0.48680(13) 0.48845(11) 0.0769(5) Uani 1 1 d . . . . .
H17 H 0.889206 0.515196 0.498672 0.092 Uiso 1 1 calc R U . . .
C26 C 0.76057(18) 0.29989(13) 1.06225(12) 0.0801(5) Uani 1 1 d . . . . .
H26A H 0.671805 0.306580 1.055573 0.096 Uiso 1 1 calc R U . . .
H26B H 0.802255 0.336304 1.110578 0.096 Uiso 1 1 calc R U . . .
C32 C 0.63058(18) 0.71657(12) 0.77294(16) 0.0858(6) Uani 1 1 d . . . . .
H32 H 0.550289 0.730467 0.743217 0.103 Uiso 1 1 calc R U . . .
C33 C 0.66779(19) 0.72976(11) 0.86718(16) 0.0815(5) Uani 1 1 d . . . . .
C13 C 0.40231(19) 0.47651(14) 0.87406(15) 0.0901(6) Uani 1 1 d . . . . .
H13 H 0.352357 0.517410 0.890045 0.108 Uiso 1 1 calc R U . . .
C20 C 0.5888(2) 0.40237(14) 0.45710(13) 0.0890(6) Uani 1 1 d . . . . .
H20 H 0.513810 0.374317 0.446228 0.107 Uiso 1 1 calc R U . . .
C18 C 0.7579(2) 0.46053(15) 0.40124(13) 0.0931(6) Uani 1 1 d . . . . .
H18 H 0.795509 0.470946 0.352099 0.112 Uiso 1 1 calc R U . . .
C19 C 0.6468(3) 0.41923(16) 0.38585(13) 0.1014(7) Uani 1 1 d . . . . .
H19 H 0.610370 0.402420 0.326449 0.122 Uiso 1 1 calc R U . . .
C27 C 0.7960(3) 0.21468(14) 1.08643(15) 0.1080(8) Uani 1 1 d . . . . .
H27A H 0.751627 0.178878 1.039606 0.162 Uiso 1 1 calc R U . . .
H27B H 0.776033 0.201411 1.144460 0.162 Uiso 1 1 calc R U . . .
H27C H 0.883534 0.208175 1.091002 0.162 Uiso 1 1 calc R U . . .
C36 C 0.5811(3) 0.76682(16) 0.9217(2) 0.1185(9) Uani 1 1 d . . . . .
H36A H 0.543561 0.724131 0.950603 0.178 Uiso 1 1 calc R U . . .
H36B H 0.517753 0.797354 0.881098 0.178 Uiso 1 1 calc R U . . .
H36C H 0.626838 0.802574 0.967947 0.178 Uiso 1 1 calc R U . . .
H4A H 0.5979(16) 0.3578(12) 0.6475(12) 0.073(5) Uiso 1 1 d . . . . .
H4B H 0.5284(18) 0.4422(11) 0.6358(12) 0.075(5) Uiso 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
S21 O23 1.4233(13) . ?
S21 N10 1.6379(14) . ?
S21 O22 1.4223(12) . ?
S21 C30 1.7645(19) . ?
O28 C24 1.2110(17) . ?
O29 H29 0.8200 . ?
O29 C8 1.4267(16) . ?
O25 C24 1.3258(17) . ?
O25 C26 1.458(2) . ?
N10 C1 1.4278(18) . ?
N10 C9 1.4735(19) . ?
C24 C7 1.5120(19) . ?
C11 C6 1.5212(19) . ?
C11 C16 1.386(2) . ?
C11 C12 1.382(2) . ?
C6 H6 0.9800 . ?
C6 C5 1.5116(18) . ?
C6 C7 1.5611(18) . ?
C5 C1 1.342(2) . ?
C5 C4 1.505(2) . ?
C8 H8 0.9800 . ?
C8 C7 1.5281(19) . ?
C8 C9 1.525(2) . ?
C7 H7 0.9800 . ?
C1 C2 1.471(2) . ?
C2 C3 1.390(2) . ?
C2 C17 1.389(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C3 1.495(2) . ?
C4 H4A 0.985(19) . ?
C4 H4B 0.945(19) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(2) . ?
C3 C20 1.385(2) . ?
C30 C35 1.387(2) . ?
C30 C31 1.382(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.377(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.375(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.367(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.472(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C33 C36 1.507(3) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
O23 S21 N10 106.51(8) . . ?
O23 S21 C30 108.50(8) . . ?
N10 S21 C30 107.16(7) . . ?
O22 S21 O23 119.94(8) . . ?
O22 S21 N10 107.26(7) . . ?
O22 S21 C30 106.85(9) . . ?
C8 O29 H29 109.5 . . ?
C24 O25 C26 117.20(13) . . ?
C1 N10 S21 118.79(10) . . ?
C1 N10 C9 117.17(12) . . ?
C9 N10 S21 121.04(10) . . ?
O28 C24 O25 124.32(13) . . ?
O28 C24 C7 123.72(13) . . ?
O25 C24 C7 111.95(12) . . ?
C16 C11 C6 122.24(12) . . ?
C12 C11 C6 119.66(14) . . ?
C12 C11 C16 118.08(14) . . ?
C11 C6 H6 106.7 . . ?
C11 C6 C7 113.53(11) . . ?
C5 C6 C11 112.06(11) . . ?
C5 C6 H6 106.7 . . ?
C5 C6 C7 110.80(11) . . ?
C7 C6 H6 106.7 . . ?
C1 C5 C6 126.00(12) . . ?
C1 C5 C4 108.91(12) . . ?
C4 C5 C6 125.08(13) . . ?
O29 C8 H8 109.0 . . ?
O29 C8 C7 106.53(11) . . ?
O29 C8 C9 107.40(11) . . ?
C7 C8 H8 109.0 . . ?
C9 C8 H8 109.0 . . ?
C9 C8 C7 115.66(11) . . ?
C24 C7 C6 109.08(11) . . ?
C24 C7 C8 107.54(11) . . ?
C24 C7 H7 109.2 . . ?
C6 C7 H7 109.2 . . ?
C8 C7 C6 112.52(11) . . ?
C8 C7 H7 109.2 . . ?
N10 C1 C2 124.11(13) . . ?
C5 C1 N10 124.45(13) . . ?
C5 C1 C2 111.08(13) . . ?
C3 C2 C1 106.80(13) . . ?
C17 C2 C1 131.99(16) . . ?
C17 C2 C3 121.20(15) . . ?
N10 C9 C8 116.85(12) . . ?
N10 C9 H9A 108.1 . . ?
N10 C9 H9B 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C5 C4 H4A 111.3(10) . . ?
C5 C4 H4B 109.6(11) . . ?
C3 C4 C5 103.52(13) . . ?
C3 C4 H4A 110.3(10) . . ?
C3 C4 H4B 113.2(11) . . ?
H4A C4 H4B 108.9(15) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.25(15) . . ?
C15 C16 H16 119.4 . . ?
C2 C3 C4 109.69(13) . . ?
C20 C3 C2 119.91(17) . . ?
C20 C3 C4 130.37(17) . . ?
C35 C30 S21 120.43(13) . . ?
C31 C30 S21 119.37(14) . . ?
C31 C30 C35 120.20(18) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 C30 119.77(17) . . ?
C34 C35 H35 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.62(17) . . ?
C13 C12 H12 119.7 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.67(18) . . ?
C14 C15 H15 120.2 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.05(18) . . ?
C32 C31 H31 120.5 . . ?
C35 C34 H34 119.4 . . ?
C35 C34 C33 121.23(18) . . ?
C33 C34 H34 119.4 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.83(17) . . ?
C13 C14 H14 120.1 . . ?
C2 C17 H17 121.0 . . ?
C18 C17 C2 117.91(19) . . ?
C18 C17 H17 121.0 . . ?
O25 C26 H26A 110.0 . . ?
O25 C26 H26B 110.0 . . ?
O25 C26 C27 108.50(18) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.79(18) . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 117.96(19) . . ?
C34 C33 C36 120.7(2) . . ?
C32 C33 C36 121.3(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.53(17) . . ?
C14 C13 H13 119.7 . . ?
C3 C20 H20 120.6 . . ?
C19 C20 C3 118.8(2) . . ?
C19 C20 H20 120.6 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.11(19) . . ?
C19 C18 H18 119.4 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.03(18) . . ?
C18 C19 H19 119.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
S21 N10 C1 C5 -106.03(15) . . . . ?
S21 N10 C1 C2 81.45(17) . . . . ?
S21 N10 C9 C8 87.75(15) . . . . ?
S21 C30 C35 C34 -178.70(13) . . . . ?
S21 C30 C31 C32 178.64(13) . . . . ?
O28 C24 C7 C6 -64.56(17) . . . . ?
O28 C24 C7 C8 57.74(17) . . . . ?
O29 C8 C7 C24 54.46(14) . . . . ?
O29 C8 C7 C6 174.60(10) . . . . ?
O29 C8 C9 N10 -177.06(12) . . . . ?
O25 C24 C7 C6 114.26(12) . . . . ?
O25 C24 C7 C8 -123.44(12) . . . . ?
O23 S21 N10 C1 -178.07(11) . . . . ?
O23 S21 N10 C9 22.08(13) . . . . ?
O23 S21 C30 C35 -25.32(15) . . . . ?
O23 S21 C30 C31 155.76(13) . . . . ?
N10 S21 C30 C35 89.32(14) . . . . ?
N10 S21 C30 C31 -89.60(14) . . . . ?
N10 C1 C2 C3 172.77(14) . . . . ?
N10 C1 C2 C17 -5.6(3) . . . . ?
O22 S21 N10 C1 -48.48(13) . . . . ?
O22 S21 N10 C9 151.67(12) . . . . ?
O22 S21 C30 C35 -155.96(13) . . . . ?
O22 S21 C30 C31 25.11(15) . . . . ?
C24 O25 C26 C27 -157.91(15) . . . . ?
C11 C6 C5 C1 168.97(14) . . . . ?
C11 C6 C5 C4 -12.40(19) . . . . ?
C11 C6 C7 C24 -37.86(15) . . . . ?
C11 C6 C7 C8 -157.11(11) . . . . ?
C11 C16 C15 C14 -0.7(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C6 C11 C16 C15 -177.75(15) . . . . ?
C6 C11 C12 C13 178.00(16) . . . . ?
C6 C5 C1 N10 6.1(2) . . . . ?
C6 C5 C1 C2 179.45(13) . . . . ?
C6 C5 C4 C3 -179.23(13) . . . . ?
C5 C6 C7 C24 -164.99(11) . . . . ?
C5 C6 C7 C8 75.76(14) . . . . ?
C5 C1 C2 C3 -0.62(18) . . . . ?
C5 C1 C2 C17 -179.03(17) . . . . ?
C5 C4 C3 C2 0.03(18) . . . . ?
C5 C4 C3 C20 178.04(19) . . . . ?
C7 C6 C5 C1 -63.10(18) . . . . ?
C7 C6 C5 C4 115.53(15) . . . . ?
C7 C8 C9 N10 64.16(17) . . . . ?
C1 N10 C9 C8 -72.42(17) . . . . ?
C1 C5 C4 C3 -0.41(17) . . . . ?
C1 C2 C3 C4 0.33(18) . . . . ?
C1 C2 C3 C20 -177.93(17) . . . . ?
C1 C2 C17 C18 177.38(18) . . . . ?
C2 C3 C20 C19 -0.3(3) . . . . ?
C2 C17 C18 C19 0.7(3) . . . . ?
C9 N10 C1 C5 54.6(2) . . . . ?
C9 N10 C1 C2 -117.92(15) . . . . ?
C9 C8 C7 C24 173.72(12) . . . . ?
C9 C8 C7 C6 -66.14(15) . . . . ?
C4 C5 C1 N10 -172.73(14) . . . . ?
C4 C5 C1 C2 0.64(17) . . . . ?
C4 C3 C20 C19 -178.2(2) . . . . ?
C16 C11 C6 C5 73.64(17) . . . . ?
C16 C11 C6 C7 -52.83(18) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
C16 C15 C14 C13 0.0(3) . . . . ?
C3 C2 C17 C18 -0.8(3) . . . . ?
C3 C20 C19 C18 0.1(4) . . . . ?
C30 S21 N10 C1 65.96(12) . . . . ?
C30 S21 N10 C9 -93.89(12) . . . . ?
C30 C35 C34 C33 -0.2(3) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C35 C30 C31 C32 -0.3(2) . . . . ?
C35 C34 C33 C32 0.3(3) . . . . ?
C35 C34 C33 C36 -179.46(18) . . . . ?
C12 C11 C6 C5 -105.20(15) . . . . ?
C12 C11 C6 C7 128.33(14) . . . . ?
C12 C11 C16 C15 1.1(2) . . . . ?
C15 C14 C13 C12 0.2(3) . . . . ?
C31 C30 C35 C34 0.2(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C31 C32 C33 C36 179.37(18) . . . . ?
C17 C2 C3 C4 178.95(16) . . . . ?
C17 C2 C3 C20 0.7(3) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C26 O25 C24 O28 8.2(2) . . . . ?
C26 O25 C24 C7 -170.58(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.084
_oxdiff_exptl_absorpt_empirical_full_min 0.749
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1161_auto
_database_code_depnum_ccdc_archive 'CCDC 2108128'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 N O7 S'
_chemical_formula_sum            'C29 H27 N O7 S'
_chemical_formula_weight         533.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.19470(10)
_cell_length_b                   13.0078(2)
_cell_length_c                   13.8955(2)
_cell_angle_alpha                112.119(2)
_cell_angle_beta                 96.2310(10)
_cell_angle_gamma                100.0470(10)
_cell_volume                     1326.26(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9720
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11874
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.274
_diffrn_reflns_theta_min         3.498
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  68.00   0.50    0.50    --   42.30 -82.00 150.00  166
  2  ω    -43.00 -15.00   0.50    0.50    --   42.30 -82.00 -60.00   56
  3  ω    -29.00  15.00   0.50    0.50    --   42.30 -54.00-150.00   88
  4  ω    -43.00  -9.00   0.50    0.50    --   42.30 -82.00-150.00   68
  5  ω      9.00  38.00   0.50    0.50    --   42.30 -82.00  60.00   58
  6  ω     -1.00  70.00   0.50    0.50    --   42.30 -82.00 -60.00  142
  7  ω     41.00  66.00   0.50    0.50    --   42.30  82.00 -30.00   50
  8  ω     16.00  73.00   0.50    0.50    --   42.30  82.00 -60.00  114
  9  ω     11.00  64.00   0.50    0.50    --   42.30 -65.00 -30.00  106
 10  ω      0.00  48.00   0.50    0.50    --   42.30 -82.00-150.00   96
 11  ω    -23.00  35.00   0.50    0.50    --   42.30 -77.00  60.00  116
 12  ω     42.00  69.00   0.50    0.50    --   42.30 -82.00  60.00   54
 13  ω     27.00  52.00   0.50    0.50    --   42.30  82.00-120.00   50
 14  ω    -45.00 -19.00   0.50    0.50    --   42.30 -82.00  60.00   52
 15  ω     62.00 130.00   0.50    0.50    --   42.30  82.00-120.00  136
 16  ω     78.00 132.00   0.50    0.50    --   42.30  82.00 -60.00  108
 17  ω     19.00  44.00   0.50    0.50    --   42.30 -77.00 -30.00   50
 18  ω    -43.00  14.00   0.50    0.50    --   42.30 -77.00 -30.00  114
 19  ω     68.00 175.00   0.50    0.50    --   93.70  50.00-150.00  214
 20  ω     57.00 109.00   0.50    0.50    --   93.70 -82.00-180.00  104
 21  ω      4.00  52.00   0.50    0.50    --   93.70 -82.00-180.00   96
 22  ω    129.00 183.00   0.50    0.50    --   93.70  59.00 150.00  108
 23  ω     72.00 169.00   0.50    0.50    --   93.70  68.00 120.00  194
 24  ω     44.00  97.00   0.50    0.50    --   93.70 -82.00  30.00  106
 25  ω     17.00  73.00   0.50    0.50    --   93.70 -82.00 150.00  112
 26  ω     99.00 183.00   0.50    0.50    --   93.70  68.00  60.00  168
 27  ω      7.00 101.00   0.50    0.50    --   93.70 -82.00 -90.00  188
 28  ω     32.00  93.00   0.50    0.50    --   93.70 -82.00-120.00  122
 29  ω     27.00  58.00   0.50    0.50    --   93.70 -82.00  60.00   62
 30  ω     76.00 106.00   0.50    0.50    --   93.70 -82.00  60.00   60
 31  ω     10.00  35.00   0.50    0.50    --   93.70 -82.00 120.00   50
 32  ω     17.00  86.00   0.50    0.50    --   93.70 -82.00 -30.00  138
 33  ω     36.00 121.00   0.50    0.50    --   93.70 -82.00   0.00  170
 34  ω     64.00 126.00   0.50    0.50    --   93.70  50.00-120.00  124
 35  ω     71.00 152.00   0.50    0.50    --   93.70  68.00  90.00  162
 36  ω     45.00 118.00   0.50    0.50    --   93.70 -82.00 120.00  146
 37  ω     77.00 102.00   0.50    0.50    --   93.70  68.00 -30.00   50
 38  ω     50.00  95.00   0.50    0.50    --   93.70 -82.00 -60.00   90
 39  ω     83.00 183.00   0.50    0.50    --   93.70  33.00-180.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0742620000
_diffrn_orient_matrix_UB_12      -0.0752831000
_diffrn_orient_matrix_UB_13      -0.0910975000
_diffrn_orient_matrix_UB_21      0.0811829000
_diffrn_orient_matrix_UB_22      -0.0480929000
_diffrn_orient_matrix_UB_23      0.0740274000
_diffrn_orient_matrix_UB_31      -0.1603940000
_diffrn_orient_matrix_UB_32      -0.0964792000
_diffrn_orient_matrix_UB_33      -0.0329463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             4682
_reflns_odcompleteness_completeness 97.36
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0134(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+0.1890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C37(H37), C19(H19), C17(H17), C11(H11), C14(H14),
 C36(H36), C33(H33), C34(H34), C13(H13), C12(H12)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S23 S 0.32265(5) 0.66376(3) 0.16627(3) 0.04725(16) Uani 1 1 d . . . . .
O9 O 0.85791(14) 0.91606(10) 0.32067(10) 0.0527(3) Uani 1 1 d . . . . .
O31 O 0.36322(16) 0.91342(11) 0.51905(10) 0.0584(3) Uani 1 1 d . . . . .
O27 O 0.45981(17) 0.70847(11) 0.56540(10) 0.0605(3) Uani 1 1 d . . . . .
O25 O 0.44019(15) 0.62719(11) 0.10012(11) 0.0653(4) Uani 1 1 d . . . . .
O24 O 0.27093(16) 0.60497(11) 0.23065(10) 0.0603(3) Uani 1 1 d . . . . .
O21 O 1.02739(18) 0.44898(12) 0.33623(12) 0.0711(4) Uani 1 1 d . . . . .
N3 N 0.40829(16) 0.79913(12) 0.24459(11) 0.0469(3) Uani 1 1 d . . . . .
O30 O 0.67634(18) 0.86151(14) 0.62857(11) 0.0762(4) Uani 1 1 d . . . . .
C15 C 0.80504(19) 0.72537(14) 0.39806(13) 0.0448(4) Uani 1 1 d . . . . .
C5 C 0.41145(19) 0.85860(13) 0.44069(13) 0.0441(4) Uani 1 1 d . . . . .
C2 C 0.5816(2) 0.84592(13) 0.25140(13) 0.0450(4) Uani 1 1 d . . . . .
C8 C 0.70647(19) 0.85772(13) 0.32883(13) 0.0440(4) Uani 1 1 d . . . . .
C6 C 0.54042(19) 0.78753(14) 0.44593(13) 0.0439(4) Uani 1 1 d . . . . .
H6 H 0.489290 0.708220 0.397121 0.053 Uiso 1 1 calc R U . . .
C1 C 0.6542(2) 0.89949(14) 0.18735(14) 0.0503(4) Uani 1 1 d . . . . .
C32 C 0.1399(2) 0.66678(14) 0.08976(12) 0.0460(4) Uani 1 1 d . . . . .
C7 C 0.71499(19) 0.82248(14) 0.41869(13) 0.0444(4) Uani 1 1 d . . . . .
H7 H 0.782786 0.887855 0.481196 0.053 Uiso 1 1 calc R U . . .
C16 C 0.9592(2) 0.73902(16) 0.45794(15) 0.0527(4) Uani 1 1 d . . . . .
H16 H 1.010251 0.809667 0.512323 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3327(2) 0.85489(15) 0.33485(13) 0.0492(4) Uani 1 1 d . . . . .
H4A H 0.214398 0.816240 0.318844 0.059 Uiso 1 1 calc R U . . .
H4B H 0.337678 0.932686 0.342474 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7333(2) 0.61885(15) 0.31569(14) 0.0516(4) Uani 1 1 d . . . . .
H20 H 0.630867 0.608065 0.272940 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5693(2) 0.79149(15) 0.55715(14) 0.0505(4) Uani 1 1 d . . . . .
C37 C -0.0134(2) 0.64907(17) 0.11957(15) 0.0569(5) Uani 1 1 d . . . . .
H37 H -0.020301 0.636824 0.180916 0.068 Uiso 1 1 calc R U . . .
C18 C 0.9645(2) 0.54456(16) 0.35914(15) 0.0535(4) Uani 1 1 d . . . . .
C19 C 0.8113(2) 0.52977(16) 0.29672(15) 0.0545(4) Uani 1 1 d . . . . .
H19 H 0.761076 0.459318 0.241823 0.065 Uiso 1 1 calc R U . . .
C17 C 1.0400(2) 0.64991(17) 0.43906(16) 0.0586(5) Uani 1 1 d . . . . .
H17 H 1.144345 0.661169 0.480038 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8246(2) 0.94127(15) 0.23381(14) 0.0531(4) Uani 1 1 d . . . . .
C11 C 0.5975(3) 0.91665(17) 0.09742(16) 0.0626(5) Uani 1 1 d . . . . .
H11 H 0.484919 0.888948 0.063431 0.075 Uiso 1 1 calc R U . . .
C35 C -0.1498(3) 0.66686(16) -0.03309(16) 0.0643(5) Uani 1 1 d . . . . .
C14 C 0.9417(3) 1.00070(18) 0.19822(18) 0.0684(5) Uani 1 1 d . . . . .
H14 H 1.054575 1.027871 0.231571 0.082 Uiso 1 1 calc R U . . .
C36 C -0.1565(2) 0.64954(19) 0.05828(16) 0.0665(5) Uani 1 1 d . . . . .
H36 H -0.259929 0.637911 0.079017 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1507(3) 0.6842(2) -0.00158(15) 0.0667(5) Uani 1 1 d . . . . .
H33 H 0.254314 0.695722 -0.022092 0.080 Uiso 1 1 calc R U . . .
C34 C 0.0063(3) 0.6844(2) -0.06178(17) 0.0746(6) Uani 1 1 d . . . . .
H34 H 0.013409 0.696591 -0.123152 0.090 Uiso 1 1 calc R U . . .
C13 C 0.8810(3) 1.0175(2) 0.10984(19) 0.0760(6) Uani 1 1 d . . . . .
H13 H 0.954800 1.057646 0.082912 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7127(3) 0.97571(19) 0.06041(18) 0.0756(6) Uani 1 1 d . . . . .
H12 H 0.676566 0.987922 0.000643 0.091 Uiso 1 1 calc R U . . .
C22 C 1.1879(3) 0.4595(2) 0.3942(2) 0.0783(6) Uani 1 1 d . . . . .
H22A H 1.214914 0.386092 0.371832 0.117 Uiso 1 1 calc R U . . .
H22B H 1.184998 0.487792 0.468362 0.117 Uiso 1 1 calc R U . . .
H22C H 1.272215 0.511573 0.381423 0.117 Uiso 1 1 calc R U . . .
C28 C 0.4662(3) 0.7081(2) 0.67027(18) 0.0763(6) Uani 1 1 d . . . . .
H28A H 0.581118 0.739655 0.709836 0.092 Uiso 1 1 calc R U . . .
H28B H 0.432137 0.630227 0.663846 0.092 Uiso 1 1 calc R U . . .
C38 C -0.3076(3) 0.6645(2) -0.1011(2) 0.0948(9) Uani 1 1 d . . . . .
H38A H -0.404669 0.638640 -0.076051 0.142 Uiso 1 1 calc R U . . .
H38B H -0.313201 0.613508 -0.173028 0.142 Uiso 1 1 calc R U . . .
H38C H -0.305633 0.739867 -0.097546 0.142 Uiso 1 1 calc R U . . .
C29 C 0.3545(4) 0.7755(2) 0.7278(2) 0.0969(8) Uani 1 1 d . . . . .
H29A H 0.240588 0.744161 0.688892 0.145 Uiso 1 1 calc R U . . .
H29B H 0.389928 0.853134 0.735862 0.145 Uiso 1 1 calc R U . . .
H29C H 0.359915 0.773360 0.796385 0.145 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
S23 O25 1.4219(13) . ?
S23 O24 1.4316(14) . ?
S23 N3 1.6545(14) . ?
S23 C32 1.7552(16) . ?
O9 C8 1.3769(19) . ?
O9 C10 1.377(2) . ?
O31 C5 1.2071(19) . ?
O27 C26 1.328(2) . ?
O27 C28 1.454(2) . ?
O21 C18 1.369(2) . ?
O21 C22 1.422(3) . ?
N3 C2 1.422(2) . ?
N3 C4 1.457(2) . ?
O30 C26 1.198(2) . ?
C15 C7 1.523(2) . ?
C15 C16 1.379(2) . ?
C15 C20 1.397(2) . ?
C5 C6 1.534(2) . ?
C5 C4 1.520(2) . ?
C2 C8 1.345(2) . ?
C2 C1 1.438(2) . ?
C8 C7 1.482(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.555(2) . ?
C6 C26 1.518(2) . ?
C1 C10 1.392(3) . ?
C1 C11 1.396(3) . ?
C32 C37 1.373(2) . ?
C32 C33 1.380(3) . ?
C7 H7 0.9800 . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C19 1.373(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.375(2) . ?
C18 C19 1.386(3) . ?
C18 C17 1.380(3) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C10 C14 1.377(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C35 C36 1.376(3) . ?
C35 C34 1.388(3) . ?
C35 C38 1.505(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(3) . ?
C36 H36 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.374(3) . ?
C34 H34 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.386(3) . ?
C12 H12 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.468(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O25 S23 O24 119.87(9) . . ?
O25 S23 N3 105.77(7) . . ?
O25 S23 C32 109.42(8) . . ?
O24 S23 N3 108.32(8) . . ?
O24 S23 C32 107.75(8) . . ?
N3 S23 C32 104.70(7) . . ?
C8 O9 C10 106.24(13) . . ?
C26 O27 C28 116.72(16) . . ?
C18 O21 C22 118.17(16) . . ?
C2 N3 S23 119.92(11) . . ?
C2 N3 C4 116.79(13) . . ?
C4 N3 S23 118.70(11) . . ?
C16 C15 C7 121.97(15) . . ?
C16 C15 C20 117.76(15) . . ?
C20 C15 C7 120.27(14) . . ?
O31 C5 C6 121.06(15) . . ?
O31 C5 C4 118.51(14) . . ?
C4 C5 C6 120.30(13) . . ?
N3 C2 C1 128.01(15) . . ?
C8 C2 N3 124.13(16) . . ?
C8 C2 C1 107.55(14) . . ?
O9 C8 C7 114.82(13) . . ?
C2 C8 O9 110.95(15) . . ?
C2 C8 C7 134.23(15) . . ?
C5 C6 H6 107.7 . . ?
C5 C6 C7 117.45(13) . . ?
C7 C6 H6 107.7 . . ?
C26 C6 C5 107.54(13) . . ?
C26 C6 H6 107.7 . . ?
C26 C6 C7 108.31(13) . . ?
C10 C1 C2 104.90(15) . . ?
C10 C1 C11 118.33(18) . . ?
C11 C1 C2 136.76(17) . . ?
C37 C32 S23 119.97(14) . . ?
C37 C32 C33 120.37(16) . . ?
C33 C32 S23 119.64(14) . . ?
C15 C7 C6 109.50(13) . . ?
C15 C7 H7 107.5 . . ?
C8 C7 C15 110.58(13) . . ?
C8 C7 C6 114.13(13) . . ?
C8 C7 H7 107.5 . . ?
C6 C7 H7 107.5 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.63(16) . . ?
C17 C16 H16 119.2 . . ?
N3 C4 C5 116.54(13) . . ?
N3 C4 H4A 108.2 . . ?
N3 C4 H4B 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.17(16) . . ?
C19 C20 H20 119.4 . . ?
O27 C26 C6 111.40(14) . . ?
O30 C26 O27 124.42(17) . . ?
O30 C26 C6 124.17(16) . . ?
C32 C37 H37 120.2 . . ?
C32 C37 C36 119.69(18) . . ?
C36 C37 H37 120.2 . . ?
O21 C18 C19 115.32(17) . . ?
O21 C18 C17 125.04(16) . . ?
C17 C18 C19 119.63(16) . . ?
C20 C19 C18 120.19(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.58(16) . . ?
C18 C17 H17 120.2 . . ?
O9 C10 C1 110.36(15) . . ?
C14 C10 O9 125.24(17) . . ?
C14 C10 C1 124.39(19) . . ?
C1 C11 H11 120.9 . . ?
C12 C11 C1 118.2(2) . . ?
C12 C11 H11 120.9 . . ?
C36 C35 C34 118.05(17) . . ?
C36 C35 C38 121.0(2) . . ?
C34 C35 C38 121.0(2) . . ?
C10 C14 H14 122.1 . . ?
C10 C14 C13 115.8(2) . . ?
C13 C14 H14 122.1 . . ?
C37 C36 C35 121.29(19) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.11(19) . . ?
C34 C33 H33 120.4 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.5(2) . . ?
C12 C13 H13 119.3 . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O27 C28 H28A 109.4 . . ?
O27 C28 H28B 109.4 . . ?
O27 C28 C29 111.0(2) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
S23 N3 C2 C8 -98.07(17) . . . . ?
S23 N3 C2 C1 89.26(19) . . . . ?
S23 N3 C4 C5 96.15(15) . . . . ?
S23 C32 C37 C36 -178.86(15) . . . . ?
S23 C32 C33 C34 178.87(17) . . . . ?
O9 C8 C7 C15 -72.01(17) . . . . ?
O9 C8 C7 C6 164.01(13) . . . . ?
O9 C10 C14 C13 -179.48(18) . . . . ?
O31 C5 C6 C7 -115.92(17) . . . . ?
O31 C5 C6 C26 6.5(2) . . . . ?
O31 C5 C4 N3 172.98(14) . . . . ?
O25 S23 N3 C2 -13.45(15) . . . . ?
O25 S23 N3 C4 -168.65(12) . . . . ?
O25 S23 C32 C37 151.07(15) . . . . ?
O25 S23 C32 C33 -27.37(18) . . . . ?
O24 S23 N3 C2 116.24(13) . . . . ?
O24 S23 N3 C4 -38.97(14) . . . . ?
O24 S23 C32 C37 19.21(17) . . . . ?
O24 S23 C32 C33 -159.23(15) . . . . ?
O21 C18 C19 C20 177.32(17) . . . . ?
O21 C18 C17 C16 -176.68(17) . . . . ?
N3 S23 C32 C37 -95.96(15) . . . . ?
N3 S23 C32 C33 85.61(16) . . . . ?
N3 C2 C8 O9 -173.80(14) . . . . ?
N3 C2 C8 C7 6.0(3) . . . . ?
N3 C2 C1 C10 173.49(15) . . . . ?
N3 C2 C1 C11 -6.9(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C20 C19 C18 -0.5(3) . . . . ?
C5 C6 C7 C15 -164.27(13) . . . . ?
C5 C6 C7 C8 -39.72(19) . . . . ?
C5 C6 C26 O27 88.47(16) . . . . ?
C5 C6 C26 O30 -90.8(2) . . . . ?
C2 N3 C4 C5 -59.8(2) . . . . ?
C2 C8 C7 C15 108.2(2) . . . . ?
C2 C8 C7 C6 -15.8(3) . . . . ?
C2 C1 C10 O9 0.10(18) . . . . ?
C2 C1 C10 C14 -179.05(18) . . . . ?
C2 C1 C11 C12 179.4(2) . . . . ?
C8 O9 C10 C1 -0.01(18) . . . . ?
C8 O9 C10 C14 179.13(18) . . . . ?
C8 C2 C1 C10 -0.15(18) . . . . ?
C8 C2 C1 C11 179.5(2) . . . . ?
C6 C5 C4 N3 -11.1(2) . . . . ?
C1 C2 C8 O9 0.15(18) . . . . ?
C1 C2 C8 C7 179.91(17) . . . . ?
C1 C10 C14 C13 -0.5(3) . . . . ?
C1 C11 C12 C13 0.1(3) . . . . ?
C32 S23 N3 C2 -129.00(13) . . . . ?
C32 S23 N3 C4 75.80(13) . . . . ?
C32 C37 C36 C35 0.3(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C7 C15 C16 C17 179.61(17) . . . . ?
C7 C15 C20 C19 -179.09(16) . . . . ?
C7 C6 C26 O27 -143.66(14) . . . . ?
C7 C6 C26 O30 37.1(2) . . . . ?
C16 C15 C7 C8 113.48(17) . . . . ?
C16 C15 C7 C6 -119.92(17) . . . . ?
C16 C15 C20 C19 1.7(3) . . . . ?
C4 N3 C2 C8 57.6(2) . . . . ?
C4 N3 C2 C1 -115.08(18) . . . . ?
C4 C5 C6 C7 68.25(19) . . . . ?
C4 C5 C6 C26 -169.37(14) . . . . ?
C20 C15 C7 C8 -65.67(19) . . . . ?
C20 C15 C7 C6 60.93(19) . . . . ?
C20 C15 C16 C17 -1.2(3) . . . . ?
C26 O27 C28 C29 89.8(2) . . . . ?
C26 C6 C7 C15 73.74(16) . . . . ?
C26 C6 C7 C8 -161.70(14) . . . . ?
C37 C32 C33 C34 0.4(3) . . . . ?
C19 C18 C17 C16 1.8(3) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C10 O9 C8 C2 -0.09(18) . . . . ?
C10 O9 C8 C7 -179.90(13) . . . . ?
C10 C1 C11 C12 -1.0(3) . . . . ?
C10 C14 C13 C12 -0.5(3) . . . . ?
C11 C1 C10 O9 -179.60(15) . . . . ?
C11 C1 C10 C14 1.3(3) . . . . ?
C14 C13 C12 C11 0.7(4) . . . . ?
C36 C35 C34 C33 0.3(3) . . . . ?
C33 C32 C37 C36 -0.4(3) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C22 O21 C18 C19 177.22(18) . . . . ?
C22 O21 C18 C17 -4.2(3) . . . . ?
C28 O27 C26 O30 3.7(3) . . . . ?
C28 O27 C26 C6 -175.52(15) . . . . ?
C38 C35 C36 C37 178.55(19) . . . . ?
C38 C35 C34 C33 -178.5(2) . . . . ?

_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 1.685
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2108130'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;tjut
China
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H29 N O5 S)'
_chemical_formula_sum            'C58 H58 N2 O10 S2'
_chemical_formula_weight         1007.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.71540(10)
_cell_length_b                   12.19970(10)
_cell_length_c                   18.5760(2)
_cell_angle_alpha                81.9160(10)
_cell_angle_beta                 82.2550(10)
_cell_angle_gamma                78.7780(10)
_cell_volume                     2562.51(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0440
_cell_measurement_theta_min      2.4230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24249
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.212
_diffrn_reflns_theta_min         2.417
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7774
_reflns_number_total             8960
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.00200(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.110
_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)+(0.0571P)²+0.4334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C3-C2
 1.45 with sigma of 0.02
 H01I-C01I
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C2, C7, C3, C6, O00N, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00E, C1, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01U, C01V
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4. Uiso/Uaniso restraints and constraints
C7 \\sim O6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
C2 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
5. Rigid body (RIGU) restrains
 O00N, C6, C7, C012
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C3, C2, C012
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H1BC)=Sof(H1BD)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
 Sof(O6)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(2)
 Sof(O00N)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00L(H00L), C00R(H00R), C00X(H00X), C013(H013)
7.b Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C01F(H01A,H01B), C6(H6A,H6B), C1(H1BC,H1BD), C1(H1AA,H1AB),
 C3(H3A,H3B)
7.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00Y(H00Y), C014(H014),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01N), C01C(H01R),
 C01D(H01D), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01U), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01Z), C01S(H01S),
 C01T(H01T), C01V(H01V)
7.d Idealised Me refined as rotating group:
 C01N(H01W,H01X,H01Y), C01Y(H01F,H01H,H01M), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C7(H7A,H7B,H7C), C2(H2A,H2B,H2C)
7.e Idealised tetrahedral OH refined as rotating group:
 O003(H003), O008(H008)
;
_atom_sites_solution_hydrogens   mixed
_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
S01 S 1.04374(3) 0.08056(3) 0.64154(2) 0.04997(12) Uani 1 1 d . . . . .
S02 S -0.06144(4) 0.52488(5) 0.84105(3) 0.06784(15) Uani 1 1 d . . . . .
O003 O 0.69267(10) 0.35751(10) 0.69760(7) 0.0592(3) Uani 1 1 d . . . . .
H003 H 0.627782 0.349184 0.717888 0.089 Uiso 1 1 calc R U . . .
O004 O 1.11311(10) 0.05321(10) 0.57524(7) 0.0641(3) Uani 1 1 d . . . . .
O005 O 0.51899(10) 0.29912(12) 0.61010(8) 0.0701(4) Uani 1 1 d . . . . .
O006 O 1.09878(12) 0.07794(12) 0.70588(8) 0.0711(4) Uani 1 1 d . . . . .
N007 N 0.96879(10) 0.20711(10) 0.62332(7) 0.0434(3) Uani 1 1 d . . . . .
O008 O 0.27955(12) 0.34376(15) 0.68999(8) 0.0790(4) Uani 1 1 d . . . . .
H008 H 0.346800 0.353866 0.676984 0.119 Uiso 1 1 calc R U . . .
O009 O -0.11460(12) 0.48620(13) 0.91124(8) 0.0778(4) Uani 1 1 d . . . . .
O00A O 0.47356(11) 0.34189(14) 0.78198(9) 0.0829(4) Uani 1 1 d . . . . .
N00B N 0.02296(12) 0.41430(14) 0.81038(8) 0.0587(4) Uani 1 1 d . . . . .
C00C C 0.88291(12) 0.31858(12) 0.51637(8) 0.0403(3) Uani 1 1 d . . . . .
C00D C 1.08380(12) 0.30329(12) 0.51497(8) 0.0407(3) Uani 1 1 d . . . . .
O00E O 0.58612(12) 0.11441(12) 0.61846(11) 0.0906(5) Uani 1 1 d . U . . .
C00F C 1.05454(13) 0.37289(12) 0.45105(8) 0.0429(3) Uani 1 1 d . . . . .
C00G C 0.97539(12) 0.26873(12) 0.55238(8) 0.0395(3) Uani 1 1 d . . . . .
O00H O -0.13308(14) 0.58035(16) 0.78598(10) 0.0967(5) Uani 1 1 d . . . . .
C00I C 0.72732(13) 0.23052(13) 0.60166(9) 0.0443(3) Uani 1 1 d . . . . .
H00I H 0.773525 0.157684 0.590446 0.053 Uiso 1 1 calc R U . . .
C00J C 0.75366(12) 0.31954(12) 0.53735(8) 0.0426(3) Uani 1 1 d . . . . .
H00J H 0.719178 0.393443 0.552968 0.051 Uiso 1 1 calc R U . . .
C10 C 0.92524(14) 0.38764(14) 0.44779(9) 0.0456(3) Uani 1 1 d . . . . .
C00L C 0.75576(13) 0.25263(13) 0.67646(9) 0.0471(4) Uani 1 1 d . . . . .
H00L H 0.734295 0.192306 0.713452 0.056 Uiso 1 1 calc R U . . .
C00M C 0.69805(13) 0.30912(13) 0.46974(9) 0.0461(4) Uani 1 1 d . . . . .
O00N O 0.4031(3) 0.5006(4) 0.8313(3) 0.0753(10) Uani 0.753(10) 1 d . U P A 3
C00O C 0.59909(14) 0.22106(15) 0.61020(9) 0.0526(4) Uani 1 1 d . . . . .
C00P C 0.93926(15) -0.00819(13) 0.66403(9) 0.0499(4) Uani 1 1 d . . . . .
C00Q C 0.88385(13) 0.25875(14) 0.67961(9) 0.0482(4) Uani 1 1 d . . . . .
H00A H 0.890493 0.337355 0.676382 0.058 Uiso 1 1 calc R U . . .
H00B H 0.905473 0.223045 0.727085 0.058 Uiso 1 1 calc R U . . .
C00R C 0.26668(14) 0.38642(16) 0.81677(9) 0.0548(4) Uani 1 1 d . . . . .
H00R H 0.219525 0.437903 0.849893 0.066 Uiso 1 1 calc R U . . .
C00S C 1.19653(13) 0.28268(14) 0.53393(9) 0.0496(4) Uani 1 1 d . . . . .
H00S H 1.215274 0.238289 0.577149 0.059 Uiso 1 1 calc R U . . .
C00T C 1.25363(15) 0.39485(14) 0.42242(10) 0.0550(4) Uani 1 1 d . . . . .
H00T H 1.312142 0.423790 0.390920 0.066 Uiso 1 1 calc R U . . .
C00U C 0.03470(14) 0.30546(16) 0.85038(9) 0.0546(4) Uani 1 1 d . . . . .
C00V C 0.90317(16) -0.05590(14) 0.60956(10) 0.0560(4) Uani 1 1 d . . . . .
H00V H 0.937360 -0.045325 0.561522 0.067 Uiso 1 1 calc R U . . .
C00W C 1.14036(14) 0.41751(13) 0.40400(9) 0.0497(4) Uani 1 1 d . . . . .
H00W H 1.122101 0.461995 0.360721 0.060 Uiso 1 1 calc R U . . .
C00X C 0.25943(14) 0.26551(16) 0.85046(10) 0.0558(4) Uani 1 1 d . . . . .
H00X H 0.306839 0.214934 0.816852 0.067 Uiso 1 1 calc R U . . .
C00Y C 1.28128(15) 0.32981(15) 0.48694(11) 0.0559(4) Uani 1 1 d . . . . .
H00Y H 1.357609 0.317459 0.499027 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.13760(14) 0.23862(16) 0.86221(10) 0.0564(4) Uani 1 1 d . . . . .
C010 C -0.06177(15) 0.24129(18) 0.87128(9) 0.0584(4) Uani 1 1 d . . . . .
C011 C 0.31167(14) 0.23852(16) 0.92346(10) 0.0567(4) Uani 1 1 d . . . . .
C012 C 0.39246(15) 0.40287(18) 0.81026(10) 0.0595(4) Uani 1 1 d . . . . .
C013 C 0.22455(15) 0.42008(18) 0.74002(9) 0.0586(4) Uani 1 1 d . . . . .
H013 H 0.242191 0.494774 0.721098 0.070 Uiso 1 1 calc R U . . .
C014 C 0.62425(14) 0.40049(16) 0.43754(10) 0.0575(4) Uani 1 1 d . . . . .
H014 H 0.606194 0.467466 0.458545 0.069 Uiso 1 1 calc R U . . .
C015 C 0.76344(16) -0.13586(14) 0.69854(11) 0.0590(4) Uani 1 1 d . . . . .
C016 C 0.81551(17) -0.11952(15) 0.62768(11) 0.0608(4) Uani 1 1 d . . . . .
H016 H 0.791187 -0.151935 0.591308 0.073 Uiso 1 1 calc R U . . .
C017 C -0.18082(16) 0.2704(2) 0.86596(10) 0.0697(5) Uani 1 1 d . . . . .
H017 H -0.213992 0.343062 0.848188 0.084 Uiso 1 1 calc R U . . .
C018 C 0.88919(17) -0.02449(15) 0.73548(10) 0.0602(4) Uani 1 1 d . . . . .
H018 H 0.914056 0.006941 0.772095 0.072 Uiso 1 1 calc R U . . .
C019 C 0.80167(18) -0.08816(16) 0.75175(11) 0.0656(5) Uani 1 1 d . . . . .
H019 H 0.767676 -0.099109 0.799817 0.079 Uiso 1 1 calc R U . . .
C01A C 0.72286(17) 0.21048(17) 0.43771(11) 0.0634(5) Uani 1 1 d . . . . .
H01N H 0.772309 0.148566 0.458627 0.076 Uiso 1 1 calc R U . . .
C01B C 0.03162(17) 0.61681(17) 0.85212(11) 0.0681(5) Uani 1 1 d . . . . .
C01C C 0.57745(17) 0.3926(2) 0.37453(12) 0.0773(6) Uani 1 1 d . . . . .
H01R H 0.528526 0.454441 0.353059 0.093 Uiso 1 1 calc R U . . .
C01D C 0.41922(16) 0.16921(18) 0.92972(12) 0.0697(5) Uani 1 1 d . . . . .
H01D H 0.460910 0.137856 0.889038 0.084 Uiso 1 1 calc R U . . .
C01E C -0.01259(17) 0.13230(19) 0.89684(10) 0.0647(5) Uani 1 1 d . . . . .
C01F C 0.09329(15) 0.4232(2) 0.73887(10) 0.0667(5) Uani 1 1 d . . . . .
H01A H 0.061308 0.493078 0.710889 0.080 Uiso 1 1 calc R U . . .
H01B H 0.084301 0.362137 0.713046 0.080 Uiso 1 1 calc R U . . .
C01G C 0.07993(19) 0.60613(19) 0.91733(12) 0.0746(6) Uani 1 1 d . . . . .
H01G H 0.060162 0.552868 0.955571 0.089 Uiso 1 1 calc R U . . .
C01H C 0.11795(18) 0.1222(2) 0.89089(14) 0.0707(5) Uani 1 1 d . . . . .
C01I C 0.25269(19) 0.2817(2) 0.98512(11) 0.0747(6) Uani 1 1 d D . . . .
H01I H 0.179946 0.328026 0.982259 0.090 Uiso 1 1 calc DR U . . .
C01J C 0.46514(18) 0.1463(2) 0.99622(14) 0.0827(6) Uani 1 1 d . . . . .
H01J H 0.538079 0.100458 0.999560 0.099 Uiso 1 1 calc R U . . .
C01K C -0.24904(19) 0.1887(3) 0.88770(12) 0.0826(7) Uani 1 1 d . . . . .
H01K H -0.329114 0.206859 0.884188 0.099 Uiso 1 1 calc R U . . .
C01L C -0.0818(2) 0.0509(2) 0.91877(12) 0.0767(6) Uani 1 1 d . . . . .
H01L H -0.049042 -0.022229 0.935976 0.092 Uiso 1 1 calc R U . . .
C01M C 0.6754(2) 0.2027(2) 0.37528(13) 0.0842(7) Uani 1 1 d . . . . .
H01U H 0.692310 0.135486 0.354494 0.101 Uiso 1 1 calc R U . . .
C01N C 0.6678(2) -0.20513(19) 0.71758(15) 0.0807(6) Uani 1 1 d . . . . .
H01W H 0.629031 -0.204042 0.675063 0.121 Uiso 1 1 calc R U . . .
H01X H 0.612217 -0.174180 0.755635 0.121 Uiso 1 1 calc R U . . .
H01Y H 0.701236 -0.281266 0.734163 0.121 Uiso 1 1 calc R U . . .
C01O C -0.2013(2) 0.0813(3) 0.91437(13) 0.0846(7) Uani 1 1 d . . . . .
H01O H -0.249540 0.028348 0.929658 0.102 Uiso 1 1 calc R U . . .
C01P C 0.1569(2) 0.6738(2) 0.92578(15) 0.0863(7) Uani 1 1 d . . . . .
H01P H 0.188508 0.665635 0.969965 0.104 Uiso 1 1 calc R U . . .
C01Q C 0.4051(2) 0.1897(2) 1.05672(13) 0.0837(6) Uani 1 1 d . . . . .
H01Q H 0.436050 0.173192 1.101336 0.100 Uiso 1 1 calc R U . . .
C01R C 0.6029(2) 0.2939(3) 0.34347(13) 0.0925(8) Uani 1 1 d . . . . .
H01Z H 0.571232 0.288646 0.301047 0.111 Uiso 1 1 calc R U . . .
C01S C 0.2987(2) 0.2580(2) 1.05116(12) 0.0850(7) Uani 1 1 d . . . . .
H01S H 0.257089 0.288598 1.092127 0.102 Uiso 1 1 calc R U . . .
C01T C 0.0582(2) 0.6995(2) 0.79598(14) 0.0869(7) Uani 1 1 d . . . . .
H01T H 0.024255 0.709951 0.752471 0.104 Uiso 1 1 calc R U . . .
C01U C 0.1884(2) 0.7533(2) 0.87070(17) 0.0926(7) Uani 1 1 d . U . . .
C01V C 0.1376(3) 0.7665(2) 0.80700(17) 0.0967(7) Uani 1 1 d . U . . .
H01V H 0.156340 0.821684 0.769826 0.116 Uiso 1 1 calc R U . . .
C01Y C 0.2777(3) 0.8236(3) 0.8793(3) 0.1399(14) Uani 1 1 d . . . . .
H01F H 0.351886 0.775499 0.885293 0.210 Uiso 1 1 calc R U . . .
H01H H 0.252309 0.862938 0.921519 0.210 Uiso 1 1 calc R U . . .
H01M H 0.285483 0.876953 0.836525 0.210 Uiso 1 1 calc R U . . .
H10A H 0.9102(15) 0.3607(15) 0.4043(10) 0.054(5) Uiso 1 1 d . . . . .
H10B H 0.8866(16) 0.4706(16) 0.4457(10) 0.059(5) Uiso 1 1 d . . . . .
H01C H 0.1449(19) 0.0992(18) 0.9373(13) 0.073(6) Uiso 1 1 d . . . . .
H01E H 0.159(2) 0.064(2) 0.8575(14) 0.095(8) Uiso 1 1 d . . . . .
C6 C 0.5205(4) 0.5246(6) 0.8309(3) 0.0941(16) Uani 0.753(10) 1 d . U P A 3
H6A H 0.576124 0.476845 0.799868 0.113 Uiso 0.753(10) 1 calc R U P A 3
H6B H 0.522175 0.602420 0.811448 0.113 Uiso 0.753(10) 1 calc R U P A 3
C1 C 0.4682(2) 0.0898(3) 0.6271(2) 0.1160(11) Uani 1 1 d . U . . .
H1BC H 0.466490 0.026742 0.600932 0.139 Uiso 0.612(7) 1 calc R U P B 2
H1BD H 0.414702 0.154515 0.607168 0.139 Uiso 0.612(7) 1 calc R U P B 2
H1AA H 0.410469 0.156806 0.635163 0.139 Uiso 0.388(7) 1 calc R U P B 1
H1AB H 0.457985 0.032221 0.667875 0.139 Uiso 0.388(7) 1 calc R U P B 1
C4 C 0.4327(5) 0.0623(5) 0.7053(4) 0.132(2) Uani 0.612(7) 1 d . U P B 2
H4A H 0.489787 0.002412 0.725429 0.198 Uiso 0.612(7) 1 calc R U P B 2
H4B H 0.357925 0.039134 0.711651 0.198 Uiso 0.612(7) 1 calc R U P B 2
H4C H 0.427283 0.127527 0.729965 0.198 Uiso 0.612(7) 1 calc R U P B 2
C5 C 0.4571(9) 0.0485(9) 0.5556(7) 0.161(5) Uani 0.388(7) 1 d . U P B 1
H5A H 0.464000 0.107819 0.516239 0.241 Uiso 0.388(7) 1 calc R U P B 1
H5B H 0.382244 0.026479 0.558028 0.241 Uiso 0.388(7) 1 calc R U P B 1
H5C H 0.518090 -0.014847 0.547123 0.241 Uiso 0.388(7) 1 calc R U P B 1
C7 C 0.5524(5) 0.5040(7) 0.9049(3) 0.145(3) Uani 0.753(10) 1 d . U P A 3
H7A H 0.623931 0.530615 0.906152 0.217 Uiso 0.753(10) 1 calc R U P A 3
H7B H 0.563091 0.424740 0.920975 0.217 Uiso 0.753(10) 1 calc R U P A 3
H7C H 0.491221 0.543053 0.936750 0.217 Uiso 0.753(10) 1 calc R U P A 3
O6 O 0.4039(10) 0.4642(12) 0.8604(7) 0.072(3) Uani 0.247(10) 1 d . U P A 4
C3 C 0.5276(12) 0.4686(14) 0.8656(12) 0.100(5) Uani 0.247(10) 1 d D U P A 4
H3A H 0.549730 0.433662 0.913128 0.120 Uiso 0.247(10) 1 calc R U P A 4
H3B H 0.578327 0.429167 0.828142 0.120 Uiso 0.247(10) 1 calc R U P A 4
C2 C 0.5372(17) 0.5837(14) 0.8557(18) 0.206(12) Uani 0.247(10) 1 d D U P A 4
H2A H 0.532973 0.612799 0.805132 0.309 Uiso 0.247(10) 1 calc R U P A 4
H2B H 0.610703 0.591596 0.869855 0.309 Uiso 0.247(10) 1 calc R U P A 4
H2C H 0.474295 0.624884 0.885285 0.309 Uiso 0.247(10) 1 calc R U P A 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 O004 1.4243(13) . ?
S01 O006 1.4263(14) . ?
S01 N007 1.6354(13) . ?
S01 C00P 1.7595(17) . ?
S02 O009 1.4259(14) . ?
S02 N00B 1.6333(16) . ?
S02 O00H 1.4228(15) . ?
S02 C01B 1.758(2) . ?
O003 H003 0.8200 . ?
O003 C00L 1.4257(19) . ?
O005 C00O 1.200(2) . ?
N007 C00G 1.4228(19) . ?
N007 C00Q 1.463(2) . ?
O008 H008 0.8200 . ?
O008 C013 1.412(2) . ?
O00A C012 1.197(2) . ?
N00B C00U 1.419(2) . ?
N00B C01F 1.468(2) . ?
C00C C00G 1.347(2) . ?
C00C C00J 1.510(2) . ?
C00C C10 1.506(2) . ?
C00D C00F 1.400(2) . ?
C00D C00G 1.4704(19) . ?
C00D C00S 1.379(2) . ?
O00E C00O 1.324(2) . ?
O00E C1 1.453(3) . ?
C00F C10 1.499(2) . ?
C00F C00W 1.383(2) . ?
C00I H00I 0.9800 . ?
C00I C00J 1.539(2) . ?
C00I C00L 1.543(2) . ?
C00I C00O 1.514(2) . ?
C00J H00J 0.9800 . ?
C00J C00M 1.522(2) . ?
C10 H10A 0.963(19) . ?
C10 H10B 1.022(19) . ?
C00L H00L 0.9800 . ?
C00L C00Q 1.526(2) . ?
C00M C014 1.387(2) . ?
C00M C01A 1.380(2) . ?
O00N C012 1.338(4) . ?
O00N C6 1.460(5) . ?
C00P C00V 1.385(3) . ?
C00P C018 1.381(2) . ?
C00Q H00A 0.9700 . ?
C00Q H00B 0.9700 . ?
C00R H00R 0.9800 . ?
C00R C00X 1.533(3) . ?
C00R C012 1.512(2) . ?
C00R C013 1.546(2) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.388(2) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.381(2) . ?
C00T C00Y 1.381(3) . ?
C00U C00Z 1.343(2) . ?
C00U C010 1.477(2) . ?
C00V H00V 0.9300 . ?
C00V C016 1.383(3) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9800 . ?
C00X C00Z 1.507(2) . ?
C00X C011 1.530(2) . ?
C00Y H00Y 0.9300 . ?
C00Z C01H 1.495(3) . ?
C010 C017 1.384(3) . ?
C010 C01E 1.387(3) . ?
C011 C01D 1.383(2) . ?
C011 C01I 1.372(3) . ?
C012 O6 1.309(12) . ?
C013 H013 0.9800 . ?
C013 C01F 1.534(2) . ?
C014 H014 0.9300 . ?
C014 C01C 1.380(3) . ?
C015 C016 1.379(3) . ?
C015 C019 1.378(3) . ?
C015 C01N 1.507(3) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01K 1.380(3) . ?
C018 H018 0.9300 . ?
C018 C019 1.381(3) . ?
C019 H019 0.9300 . ?
C01A H01N 0.9300 . ?
C01A C01M 1.375(3) . ?
C01B C01G 1.384(3) . ?
C01B C01T 1.393(3) . ?
C01C H01R 0.9300 . ?
C01C C01R 1.372(4) . ?
C01D H01D 0.9300 . ?
C01D C01J 1.385(3) . ?
C01E C01H 1.500(3) . ?
C01E C01L 1.386(3) . ?
C01F H01A 0.9700 . ?
C01F H01B 0.9700 . ?
C01G H01G 0.9300 . ?
C01G C01P 1.373(3) . ?
C01H H01C 0.95(2) . ?
C01H H01E 1.01(3) . ?
C01I H01I 0.9300 . ?
C01I C01S 1.377(3) . ?
C01J H01J 0.9300 . ?
C01J C01Q 1.360(3) . ?
C01K H01K 0.9300 . ?
C01K C01O 1.372(4) . ?
C01L H01L 0.9300 . ?
C01L C01O 1.387(3) . ?
C01M H01U 0.9300 . ?
C01M C01R 1.375(4) . ?
C01N H01W 0.9600 . ?
C01N H01X 0.9600 . ?
C01N H01Y 0.9600 . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01U 1.371(4) . ?
C01Q H01Q 0.9300 . ?
C01Q C01S 1.365(3) . ?
C01R H01Z 0.9300 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C01V 1.403(4) . ?
C01U C01V 1.371(4) . ?
C01U C01Y 1.512(4) . ?
C01V H01V 0.9300 . ?
C01Y H01F 0.9600 . ?
C01Y H01H 0.9600 . ?
C01Y H01M 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.449(9) . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 C4 1.467(7) . ?
C1 C5 1.514(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O6 C3 1.477(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.415(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
O004 S01 O006 119.85(9) . . ?
O004 S01 N007 106.30(7) . . ?
O004 S01 C00P 109.17(8) . . ?
O006 S01 N007 108.25(8) . . ?
O006 S01 C00P 106.87(8) . . ?
N007 S01 C00P 105.57(7) . . ?
O009 S02 N00B 105.88(8) . . ?
O009 S02 C01B 108.85(10) . . ?
N00B S02 C01B 106.34(9) . . ?
O00H S02 O009 119.70(10) . . ?
O00H S02 N00B 108.61(10) . . ?
O00H S02 C01B 106.76(11) . . ?
C00L O003 H003 109.5 . . ?
C00G N007 S01 122.90(10) . . ?
C00G N007 C00Q 116.71(12) . . ?
C00Q N007 S01 120.22(10) . . ?
C013 O008 H008 109.5 . . ?
C00U N00B S02 123.12(11) . . ?
C00U N00B C01F 115.93(15) . . ?
C01F N00B S02 120.94(13) . . ?
C00G C00C C00J 130.34(13) . . ?
C00G C00C C10 109.02(12) . . ?
C10 C00C C00J 120.51(12) . . ?
C00F C00D C00G 107.09(12) . . ?
C00S C00D C00F 120.94(14) . . ?
C00S C00D C00G 131.91(14) . . ?
C00O O00E C1 118.44(18) . . ?
C00D C00F C10 109.18(13) . . ?
C00W C00F C00D 120.03(14) . . ?
C00W C00F C10 130.77(14) . . ?
N007 C00G C00D 122.98(12) . . ?
C00C C00G N007 125.29(13) . . ?
C00C C00G C00D 110.86(13) . . ?
C00J C00I H00I 108.0 . . ?
C00J C00I C00L 115.08(12) . . ?
C00L C00I H00I 108.0 . . ?
C00O C00I H00I 108.0 . . ?
C00O C00I C00J 110.36(13) . . ?
C00O C00I C00L 107.14(13) . . ?
C00C C00J C00I 113.38(12) . . ?
C00C C00J H00J 107.2 . . ?
C00C C00J C00M 108.90(12) . . ?
C00I C00J H00J 107.2 . . ?
C00M C00J C00I 112.55(12) . . ?
C00M C00J H00J 107.2 . . ?
C00C C10 H10A 112.0(11) . . ?
C00C C10 H10B 112.5(10) . . ?
C00F C10 C00C 103.76(12) . . ?
C00F C10 H10A 110.1(11) . . ?
C00F C10 H10B 111.4(11) . . ?
H10A C10 H10B 107.1(15) . . ?
O003 C00L C00I 112.25(13) . . ?
O003 C00L H00L 108.4 . . ?
O003 C00L C00Q 104.36(13) . . ?
C00I C00L H00L 108.4 . . ?
C00Q C00L C00I 114.75(13) . . ?
C00Q C00L H00L 108.4 . . ?
C014 C00M C00J 120.31(15) . . ?
C01A C00M C00J 121.02(15) . . ?
C01A C00M C014 118.63(16) . . ?
C012 O00N C6 118.5(4) . . ?
O005 C00O O00E 123.88(15) . . ?
O005 C00O C00I 125.06(16) . . ?
O00E C00O C00I 111.06(14) . . ?
C00V C00P S01 119.93(13) . . ?
C018 C00P S01 119.41(14) . . ?
C018 C00P C00V 120.56(16) . . ?
N007 C00Q C00L 116.48(13) . . ?
N007 C00Q H00A 108.2 . . ?
N007 C00Q H00B 108.2 . . ?
C00L C00Q H00A 108.2 . . ?
C00L C00Q H00B 108.2 . . ?
H00A C00Q H00B 107.3 . . ?
C00X C00R H00R 108.3 . . ?
C00X C00R C013 115.35(15) . . ?
C012 C00R H00R 108.3 . . ?
C012 C00R C00X 109.01(14) . . ?
C012 C00R C013 107.33(14) . . ?
C013 C00R H00R 108.3 . . ?
C00D C00S H00S 120.8 . . ?
C00D C00S C00Y 118.36(16) . . ?
C00Y C00S H00S 120.8 . . ?
C00W C00T H00T 119.5 . . ?
C00W C00T C00Y 120.97(15) . . ?
C00Y C00T H00T 119.5 . . ?
N00B C00U C010 124.38(15) . . ?
C00Z C00U N00B 124.41(15) . . ?
C00Z C00U C010 110.11(17) . . ?
C00P C00V H00V 120.5 . . ?
C016 C00V C00P 119.02(17) . . ?
C016 C00V H00V 120.5 . . ?
C00F C00W H00W 120.6 . . ?
C00T C00W C00F 118.83(15) . . ?
C00T C00W H00W 120.6 . . ?
C00R C00X H00X 107.5 . . ?
C00Z C00X C00R 114.56(14) . . ?
C00Z C00X H00X 107.5 . . ?
C00Z C00X C011 108.53(14) . . ?
C011 C00X C00R 110.93(15) . . ?
C011 C00X H00X 107.5 . . ?
C00S C00Y H00Y 119.6 . . ?
C00T C00Y C00S 120.79(16) . . ?
C00T C00Y H00Y 119.6 . . ?
C00U C00Z C00X 129.86(17) . . ?
C00U C00Z C01H 109.66(16) . . ?
C01H C00Z C00X 120.47(16) . . ?
C017 C010 C00U 131.98(19) . . ?
C017 C010 C01E 120.56(19) . . ?
C01E C010 C00U 107.38(16) . . ?
C01D C011 C00X 121.27(17) . . ?
C01I C011 C00X 120.95(16) . . ?
C01I C011 C01D 117.77(18) . . ?
O00A C012 O00N 122.4(2) . . ?
O00A C012 C00R 124.15(18) . . ?
O00A C012 O6 122.6(6) . . ?
O00N C012 C00R 112.9(2) . . ?
O6 C012 C00R 109.2(6) . . ?
O008 C013 C00R 112.53(16) . . ?
O008 C013 H013 108.6 . . ?
O008 C013 C01F 104.29(15) . . ?
C00R C013 H013 108.6 . . ?
C01F C013 C00R 114.05(14) . . ?
C01F C013 H013 108.6 . . ?
C00M C014 H014 119.8 . . ?
C01C C014 C00M 120.4(2) . . ?
C01C C014 H014 119.8 . . ?
C016 C015 C01N 120.89(19) . . ?
C019 C015 C016 118.40(17) . . ?
C019 C015 C01N 120.72(19) . . ?
C00V C016 H016 119.3 . . ?
C015 C016 C00V 121.37(18) . . ?
C015 C016 H016 119.3 . . ?
C010 C017 H017 120.8 . . ?
C01K C017 C010 118.3(2) . . ?
C01K C017 H017 120.8 . . ?
C00P C018 H018 120.5 . . ?
C019 C018 C00P 119.02(18) . . ?
C019 C018 H018 120.5 . . ?
C015 C019 C018 121.63(18) . . ?
C015 C019 H019 119.2 . . ?
C018 C019 H019 119.2 . . ?
C00M C01A H01N 119.6 . . ?
C01M C01A C00M 120.8(2) . . ?
C01M C01A H01N 119.6 . . ?
C01G C01B S02 119.46(16) . . ?
C01G C01B C01T 119.6(2) . . ?
C01T C01B S02 120.89(19) . . ?
C014 C01C H01R 119.9 . . ?
C01R C01C C014 120.2(2) . . ?
C01R C01C H01R 119.9 . . ?
C011 C01D H01D 119.8 . . ?
C011 C01D C01J 120.3(2) . . ?
C01J C01D H01D 119.8 . . ?
C010 C01E C01H 109.23(17) . . ?
C01L C01E C010 120.74(19) . . ?
C01L C01E C01H 129.9(2) . . ?
N00B C01F C013 116.24(15) . . ?
N00B C01F H01A 108.2 . . ?
N00B C01F H01B 108.2 . . ?
C013 C01F H01A 108.2 . . ?
C013 C01F H01B 108.2 . . ?
H01A C01F H01B 107.4 . . ?
C01B C01G H01G 119.9 . . ?
C01P C01G C01B 120.3(2) . . ?
C01P C01G H01G 119.9 . . ?
C00Z C01H C01E 103.57(17) . . ?
C00Z C01H H01C 111.3(13) . . ?
C00Z C01H H01E 112.8(15) . . ?
C01E C01H H01C 110.4(14) . . ?
C01E C01H H01E 111.5(15) . . ?
H01C C01H H01E 107(2) . . ?
C011 C01I H01I 119.2 . . ?
C011 C01I C01S 121.54(19) . . ?
C01S C01I H01I 119.2 . . ?
C01D C01J H01J 119.5 . . ?
C01Q C01J C01D 120.9(2) . . ?
C01Q C01J H01J 119.5 . . ?
C017 C01K H01K 119.3 . . ?
C01O C01K C017 121.4(2) . . ?
C01O C01K H01K 119.3 . . ?
C01E C01L H01L 120.9 . . ?
C01E C01L C01O 118.3(2) . . ?
C01O C01L H01L 120.9 . . ?
C01A C01M H01U 119.9 . . ?
C01A C01M C01R 120.2(2) . . ?
C01R C01M H01U 119.9 . . ?
C015 C01N H01W 109.5 . . ?
C015 C01N H01X 109.5 . . ?
C015 C01N H01Y 109.5 . . ?
H01W C01N H01X 109.5 . . ?
H01W C01N H01Y 109.5 . . ?
H01X C01N H01Y 109.5 . . ?
C01K C01O C01L 120.7(2) . . ?
C01K C01O H01O 119.7 . . ?
C01L C01O H01O 119.7 . . ?
C01G C01P H01P 119.2 . . ?
C01U C01P C01G 121.7(3) . . ?
C01U C01P H01P 119.2 . . ?
C01J C01Q H01Q 120.4 . . ?
C01J C01Q C01S 119.2(2) . . ?
C01S C01Q H01Q 120.4 . . ?
C01C C01R C01M 119.8(2) . . ?
C01C C01R H01Z 120.1 . . ?
C01M C01R H01Z 120.1 . . ?
C01I C01S H01S 119.9 . . ?
C01Q C01S C01I 120.2(2) . . ?
C01Q C01S H01S 119.9 . . ?
C01B C01T H01T 121.0 . . ?
C01B C01T C01V 118.0(2) . . ?
C01V C01T H01T 121.0 . . ?
C01P C01U C01Y 121.2(3) . . ?
C01V C01U C01P 118.1(3) . . ?
C01V C01U C01Y 120.7(3) . . ?
C01T C01V H01V 118.9 . . ?
C01U C01V C01T 122.2(2) . . ?
C01U C01V H01V 118.9 . . ?
C01U C01Y H01F 109.5 . . ?
C01U C01Y H01H 109.5 . . ?
C01U C01Y H01M 109.5 . . ?
H01F C01Y H01H 109.5 . . ?
H01F C01Y H01M 109.5 . . ?
H01H C01Y H01M 109.5 . . ?
O00N C6 H6A 109.8 . . ?
O00N C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 O00N 109.2(5) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
O00E C1 H1BC 110.0 . . ?
O00E C1 H1BD 110.0 . . ?
O00E C1 H1AA 110.9 . . ?
O00E C1 H1AB 110.9 . . ?
O00E C1 C4 108.4(3) . . ?
O00E C1 C5 104.5(5) . . ?
H1BC C1 H1BD 108.4 . . ?
H1AA C1 H1AB 108.9 . . ?
C4 C1 H1BC 110.0 . . ?
C4 C1 H1BD 110.0 . . ?
C5 C1 H1AA 110.9 . . ?
C5 C1 H1AB 110.9 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C012 O6 C3 112.4(11) . . ?
O6 C3 H3A 110.4 . . ?
O6 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C2 C3 O6 106.7(13) . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
S01 N007 C00G C00C 128.98(14) . . . . ?
S01 N007 C00G C00D -62.68(18) . . . . ?
S01 N007 C00Q C00L -98.65(15) . . . . ?
S01 C00P C00V C016 -175.87(13) . . . . ?
S01 C00P C018 C019 175.70(14) . . . . ?
S02 N00B C00U C00Z -130.09(17) . . . . ?
S02 N00B C00U C010 63.1(2) . . . . ?
S02 N00B C01F C013 103.90(19) . . . . ?
S02 C01B C01G C01P 177.08(17) . . . . ?
S02 C01B C01T C01V -176.90(18) . . . . ?
O003 C00L C00Q N007 -143.24(13) . . . . ?
O004 S01 N007 C00G 1.90(14) . . . . ?
O004 S01 N007 C00Q 177.18(12) . . . . ?
O004 S01 C00P C00V -25.05(16) . . . . ?
O004 S01 C00P C018 158.56(14) . . . . ?
O006 S01 N007 C00G 131.87(12) . . . . ?
O006 S01 N007 C00Q -52.85(14) . . . . ?
O006 S01 C00P C00V -156.04(14) . . . . ?
O006 S01 C00P C018 27.57(16) . . . . ?
N007 S01 C00P C00V 88.85(15) . . . . ?
N007 S01 C00P C018 -87.53(15) . . . . ?
O008 C013 C01F N00B 133.65(18) . . . . ?
O009 S02 N00B C00U -0.19(16) . . . . ?
O009 S02 N00B C01F -179.28(14) . . . . ?
O009 S02 C01B C01G 26.19(19) . . . . ?
O009 S02 C01B C01T -154.39(17) . . . . ?
O00A C012 O6 C3 12.5(13) . . . . ?
N00B S02 C01B C01G -87.48(17) . . . . ?
N00B S02 C01B C01T 91.94(18) . . . . ?
N00B C00U C00Z C00X 12.5(3) . . . . ?
N00B C00U C00Z C01H -167.19(18) . . . . ?
N00B C00U C010 C017 -7.8(3) . . . . ?
N00B C00U C010 C01E 168.77(17) . . . . ?
C00C C00J C00M C014 -108.85(16) . . . . ?
C00C C00J C00M C01A 68.87(18) . . . . ?
C00D C00F C10 C00C -0.35(17) . . . . ?
C00D C00F C00W C00T -1.9(2) . . . . ?
C00D C00S C00Y C00T -0.6(3) . . . . ?
C00F C00D C00G N007 -173.12(13) . . . . ?
C00F C00D C00G C00C -3.29(17) . . . . ?
C00F C00D C00S C00Y -2.0(2) . . . . ?
C00G N007 C00Q C00L 76.91(17) . . . . ?
C00G C00C C00J C00I -14.0(2) . . . . ?
C00G C00C C00J C00M -140.14(16) . . . . ?
C00G C00C C10 C00F -1.69(17) . . . . ?
C00G C00D C00F C10 2.08(17) . . . . ?
C00G C00D C00F C00W -179.34(14) . . . . ?
C00G C00D C00S C00Y -178.62(16) . . . . ?
O00H S02 N00B C00U -129.93(15) . . . . ?
O00H S02 N00B C01F 50.98(17) . . . . ?
O00H S02 C01B C01G 156.70(17) . . . . ?
O00H S02 C01B C01T -23.9(2) . . . . ?
C00I C00J C00M C014 124.54(15) . . . . ?
C00I C00J C00M C01A -57.74(19) . . . . ?
C00I C00L C00Q N007 -20.0(2) . . . . ?
C00J C00C C00G N007 -3.0(3) . . . . ?
C00J C00C C00G C00D -172.58(14) . . . . ?
C00J C00C C10 C00F 174.46(13) . . . . ?
C00J C00I C00L O003 59.06(17) . . . . ?
C00J C00I C00L C00Q -59.86(18) . . . . ?
C00J C00I C00O O005 -47.0(2) . . . . ?
C00J C00I C00O O00E 133.43(16) . . . . ?
C00J C00M C014 C01C 177.38(15) . . . . ?
C00J C00M C01A C01M -177.88(17) . . . . ?
C10 C00C C00G N007 172.61(14) . . . . ?
C10 C00C C00G C00D 3.07(17) . . . . ?
C10 C00C C00J C00I 170.77(14) . . . . ?
C10 C00C C00J C00M 44.64(18) . . . . ?
C10 C00F C00W C00T 176.33(16) . . . . ?
C00L C00I C00J C00C 69.46(17) . . . . ?
C00L C00I C00J C00M -166.37(13) . . . . ?
C00L C00I C00O O005 78.9(2) . . . . ?
C00L C00I C00O O00E -100.58(17) . . . . ?
C00M C014 C01C C01R 0.5(3) . . . . ?
C00M C01A C01M C01R 0.5(3) . . . . ?
C00O O00E C1 C4 -98.3(3) . . . . ?
C00O O00E C1 C5 108.3(5) . . . . ?
C00O C00I C00J C00C -169.15(13) . . . . ?
C00O C00I C00J C00M -44.99(17) . . . . ?
C00O C00I C00L O003 -64.05(16) . . . . ?
C00O C00I C00L C00Q 177.02(13) . . . . ?
C00P S01 N007 C00G -113.98(12) . . . . ?
C00P S01 N007 C00Q 61.29(13) . . . . ?
C00P C00V C016 C015 0.2(3) . . . . ?
C00P C018 C019 C015 0.2(3) . . . . ?
C00Q N007 C00G C00C -46.5(2) . . . . ?
C00Q N007 C00G C00D 121.89(15) . . . . ?
C00R C00X C00Z C00U -3.0(3) . . . . ?
C00R C00X C00Z C01H 176.68(18) . . . . ?
C00R C00X C011 C01D -106.4(2) . . . . ?
C00R C00X C011 C01I 74.1(2) . . . . ?
C00R C012 O6 C3 170.6(9) . . . . ?
C00R C013 C01F N00B 10.5(3) . . . . ?
C00S C00D C00F C10 -175.32(14) . . . . ?
C00S C00D C00F C00W 3.3(2) . . . . ?
C00S C00D C00G N007 3.9(3) . . . . ?
C00S C00D C00G C00C 173.71(16) . . . . ?
C00U N00B C01F C013 -75.3(2) . . . . ?
C00U C00Z C01H C01E -2.2(2) . . . . ?
C00U C010 C017 C01K 177.12(19) . . . . ?
C00U C010 C01E C01H -1.8(2) . . . . ?
C00U C010 C01E C01L -178.18(18) . . . . ?
C00V C00P C018 C019 -0.7(3) . . . . ?
C00W C00F C10 C00C -178.73(16) . . . . ?
C00W C00T C00Y C00S 2.0(3) . . . . ?
C00X C00R C012 O00A 51.6(2) . . . . ?
C00X C00R C012 O00N -136.2(3) . . . . ?
C00X C00R C012 O6 -106.1(7) . . . . ?
C00X C00R C013 O008 -52.58(19) . . . . ?
C00X C00R C013 C01F 66.0(2) . . . . ?
C00X C00Z C01H C01E 178.11(17) . . . . ?
C00X C011 C01D C01J 179.7(2) . . . . ?
C00X C011 C01I C01S 179.9(2) . . . . ?
C00Y C00T C00W C00F -0.7(3) . . . . ?
C00Z C00U C010 C017 -176.2(2) . . . . ?
C00Z C00U C010 C01E 0.4(2) . . . . ?
C00Z C00X C011 C01D 126.89(19) . . . . ?
C00Z C00X C011 C01I -52.6(2) . . . . ?
C010 C00U C00Z C00X -179.12(17) . . . . ?
C010 C00U C00Z C01H 1.2(2) . . . . ?
C010 C017 C01K C01O 0.4(3) . . . . ?
C010 C01E C01H C00Z 2.4(2) . . . . ?
C010 C01E C01L C01O 0.1(3) . . . . ?
C011 C00X C00Z C00U 121.6(2) . . . . ?
C011 C00X C00Z C01H -58.8(2) . . . . ?
C011 C01D C01J C01Q 1.0(4) . . . . ?
C011 C01I C01S C01Q -0.3(4) . . . . ?
C012 O00N C6 C7 -101.5(6) . . . . ?
C012 C00R C00X C00Z 178.23(15) . . . . ?
C012 C00R C00X C011 54.94(18) . . . . ?
C012 C00R C013 O008 69.11(19) . . . . ?
C012 C00R C013 C01F -172.35(17) . . . . ?
C012 O6 C3 C2 124(2) . . . . ?
C013 C00R C00X C00Z -61.0(2) . . . . ?
C013 C00R C00X C011 175.72(14) . . . . ?
C013 C00R C012 O00A -74.0(2) . . . . ?
C013 C00R C012 O00N 98.2(3) . . . . ?
C013 C00R C012 O6 128.4(7) . . . . ?
C014 C00M C01A C01M -0.1(3) . . . . ?
C014 C01C C01R C01M -0.1(3) . . . . ?
C016 C015 C019 C018 0.5(3) . . . . ?
C017 C010 C01E C01H 175.26(19) . . . . ?
C017 C010 C01E C01L -1.1(3) . . . . ?
C017 C01K C01O C01L -1.4(4) . . . . ?
C018 C00P C00V C016 0.5(3) . . . . ?
C019 C015 C016 C00V -0.7(3) . . . . ?
C01A C00M C014 C01C -0.4(2) . . . . ?
C01A C01M C01R C01C -0.4(4) . . . . ?
C01B S02 N00B C00U 115.50(15) . . . . ?
C01B S02 N00B C01F -63.60(16) . . . . ?
C01B C01G C01P C01U -0.1(3) . . . . ?
C01B C01T C01V C01U -0.3(4) . . . . ?
C01D C011 C01I C01S 0.5(3) . . . . ?
C01D C01J C01Q C01S -0.8(4) . . . . ?
C01E C010 C017 C01K 0.9(3) . . . . ?
C01E C01L C01O C01K 1.2(3) . . . . ?
C01F N00B C00U C00Z 49.0(2) . . . . ?
C01F N00B C00U C010 -117.72(18) . . . . ?
C01G C01B C01T C01V 2.5(3) . . . . ?
C01G C01P C01U C01V 2.2(4) . . . . ?
C01G C01P C01U C01Y -177.1(2) . . . . ?
C01H C01E C01L C01O -175.5(2) . . . . ?
C01I C011 C01D C01J -0.8(3) . . . . ?
C01J C01Q C01S C01I 0.4(4) . . . . ?
C01L C01E C01H C00Z 178.4(2) . . . . ?
C01N C015 C016 C00V 179.85(18) . . . . ?
C01N C015 C019 C018 179.96(18) . . . . ?
C01P C01U C01V C01T -2.0(4) . . . . ?
C01T C01B C01G C01P -2.4(3) . . . . ?
C01Y C01U C01V C01T 177.3(3) . . . . ?
C6 O00N C012 O00A -10.4(5) . . . . ?
C6 O00N C012 C00R 177.2(3) . . . . ?
C1 O00E C00O O005 0.8(3) . . . . ?
C1 O00E C00O C00I -179.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
