# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
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data_2023091201_0m
_database_code_depnum_ccdc_archive 'CCDC 2297302'
loop_
_audit_author_name
_audit_author_address
'Juntao Chen'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
lywang@zjnu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 N O7 S'
_chemical_formula_sum            'C32 H31 N O7 S'
_chemical_formula_weight         573.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9167(7)
_cell_length_b                   15.9481(8)
_cell_length_c                   17.0402(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.422(2)
_cell_angle_gamma                90
_cell_volume                     2885.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.895
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.9085.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27088
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4155
_reflns_number_total             6599
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+1.0307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1341
_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:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C26(H26A,H26B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C30(H30), C32(H32), C2(H2), C17(H17), C9(H9), C19(H19), C21(H21),
 C11(H11), C3(H3), C25(H25), C13(H13), C27(H27), C7(H7), C29(H29)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.36598(6) 0.75777(3) 0.66912(4) 0.04833(18) Uani 1 1 d . . . . .
O1 O 0.37152(14) 0.53821(9) 0.84399(9) 0.0394(4) Uani 1 1 d . . . . .
O4 O 0.20537(16) 0.37840(10) 0.81922(10) 0.0516(4) Uani 1 1 d . . . . .
O6 O -0.04780(17) 0.54699(11) 0.62704(11) 0.0634(5) Uani 1 1 d . . . . .
O7 O 0.04930(18) 0.45951(11) 0.83846(11) 0.0620(5) Uani 1 1 d . . . . .
O2 O 0.29765(19) 0.77339(10) 0.72943(12) 0.0646(5) Uani 1 1 d . . . . .
O5 O -0.05857(17) 0.41933(11) 0.67687(13) 0.0703(6) Uani 1 1 d . . . . .
N1 N 0.38230(18) 0.65486(11) 0.66396(11) 0.0413(5) Uani 1 1 d . . . . .
O3 O 0.3185(2) 0.78545(12) 0.58843(11) 0.0786(6) Uani 1 1 d . . . . .
C1 C 0.1784(2) 0.58352(12) 0.74772(12) 0.0347(5) Uani 1 1 d . . . . .
H1 H 0.160025 0.614363 0.696582 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3188(2) 0.58248(12) 0.77460(13) 0.0346(5) Uani 1 1 d . . . . .
C6 C 0.4994(2) 0.53687(13) 0.84901(14) 0.0396(5) Uani 1 1 d . . . . .
C8 C 0.3721(2) 0.38741(13) 0.55759(13) 0.0374(5) Uani 1 1 d . . . . .
C10 C 0.1306(2) 0.49116(12) 0.72491(13) 0.0341(5) Uani 1 1 d . . . . .
C12 C 0.1348(2) 0.43566(13) 0.79892(14) 0.0378(5) Uani 1 1 d . . . . .
C14 C 0.4086(2) 0.60970(12) 0.73807(13) 0.0358(5) Uani 1 1 d . . . . .
C16 C -0.0025(2) 0.49192(14) 0.67186(14) 0.0418(5) Uani 1 1 d . . . . .
C18 C 0.5284(2) 0.58097(13) 0.78528(14) 0.0408(5) Uani 1 1 d . . . . .
C20 C 0.1108(2) 0.63202(13) 0.80250(13) 0.0375(5) Uani 1 1 d . . . . .
C22 C 0.2135(2) 0.44849(12) 0.67387(13) 0.0371(5) Uani 1 1 d . . . . .
H22A H 0.297837 0.442169 0.707431 0.045 Uiso 1 1 calc R U . . .
H22B H 0.180517 0.392655 0.659604 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3486(2) 0.47594(13) 0.57827(12) 0.0376(5) Uani 1 1 d . . . . .
C26 C 0.2230(2) 0.49422(13) 0.59570(13) 0.0394(5) Uani 1 1 d . . . . .
H26A H 0.156328 0.475284 0.551152 0.047 Uiso 1 1 calc R U . . .
H26B H 0.213566 0.554147 0.602014 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2839(2) 0.34464(15) 0.49913(15) 0.0499(6) Uani 1 1 d . . . . .
H28 H 0.209571 0.371396 0.473628 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4809(2) 0.34526(16) 0.59502(15) 0.0505(6) Uani 1 1 d . . . . .
H30 H 0.541237 0.372498 0.634218 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4406(2) 0.53261(14) 0.58394(13) 0.0446(6) Uani 1 1 d . . . . .
H32 H 0.517158 0.511042 0.578160 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0036(2) 0.67777(14) 0.76744(15) 0.0479(6) Uani 1 1 d . . . . .
H2 H -0.024444 0.678579 0.711571 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5872(2) 0.49682(15) 0.90869(17) 0.0524(6) Uani 1 1 d . . . . .
H17 H 0.564276 0.468086 0.950579 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1523(2) 0.63497(16) 0.88545(15) 0.0516(6) Uani 1 1 d . . . . .
H9 H 0.224888 0.606091 0.910411 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6547(2) 0.58563(16) 0.78123(19) 0.0593(7) Uani 1 1 d . . . . .
H19 H 0.678162 0.614780 0.739770 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5178(3) 0.79921(16) 0.70233(17) 0.0625(8) Uani 1 1 d . . . . .
H5A H 0.512640 0.858913 0.707983 0.094 Uiso 1 1 calc R U . . .
H5B H 0.566654 0.786495 0.663698 0.094 Uiso 1 1 calc R U . . .
H5C H 0.557345 0.774933 0.753489 0.094 Uiso 1 1 calc R U . . .
C21 C 0.0871(3) 0.68041(18) 0.93200(17) 0.0621(7) Uani 1 1 d . . . . .
H21 H 0.116557 0.681887 0.987756 0.075 Uiso 1 1 calc R U . . .
C11 C 0.5010(3) 0.26300(17) 0.57486(18) 0.0663(8) Uani 1 1 d . . . . .
H11 H 0.574293 0.235354 0.600769 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4399(3) 0.62524(15) 0.59812(17) 0.0655(8) Uani 1 1 d . . . . .
H23A H 0.526314 0.644882 0.609466 0.079 Uiso 1 1 calc R U . . .
H23B H 0.395686 0.651781 0.548370 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3050(3) 0.26320(16) 0.47851(19) 0.0640(8) Uani 1 1 d . . . . .
H3 H 0.245993 0.235841 0.438602 0.077 Uiso 1 1 calc R U . . .
C25 C -0.0204(3) 0.72315(17) 0.89653(19) 0.0631(8) Uani 1 1 d . . . . .
H25 H -0.064853 0.752625 0.928009 0.076 Uiso 1 1 calc R U . . .
C13 C -0.0618(3) 0.72203(15) 0.81420(19) 0.0611(7) Uani 1 1 d . . . . .
H13 H -0.134319 0.751241 0.789683 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7103(3) 0.50187(18) 0.9026(2) 0.0679(8) Uani 1 1 d . . . . .
H27 H 0.772560 0.475253 0.941068 0.081 Uiso 1 1 calc R U . . .
C7 C 0.4132(4) 0.22243(17) 0.5168(2) 0.0710(9) Uani 1 1 d . . . . .
H7 H 0.426862 0.167257 0.503364 0.085 Uiso 1 1 calc R U . . .
C29 C 0.7437(3) 0.54580(18) 0.8404(2) 0.0732(9) Uani 1 1 d . . . . .
H29 H 0.828112 0.548494 0.838564 0.088 Uiso 1 1 calc R U . . .
C15 C 0.0379(4) 0.4077(2) 0.9060(2) 0.0911(12) Uani 1 1 d . . . . .
H15A H -0.000466 0.355233 0.886457 0.137 Uiso 1 1 calc R U . . .
H15B H -0.013481 0.435860 0.936519 0.137 Uiso 1 1 calc R U . . .
H15C H 0.119930 0.397628 0.939867 0.137 Uiso 1 1 calc R U . . .
C31 C -0.1841(3) 0.4071(2) 0.6280(2) 0.0956(12) Uani 1 1 d . . . . .
H31A H -0.181928 0.407209 0.572056 0.143 Uiso 1 1 calc R U . . .
H31B H -0.237659 0.451629 0.638129 0.143 Uiso 1 1 calc R U . . .
H31C H -0.216408 0.354354 0.641461 0.143 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4249(19) . ?
S1 N1 1.6555(18) . ?
S1 O3 1.4224(19) . ?
S1 C5 1.752(3) . ?
O1 C4 1.383(2) . ?
O1 C6 1.378(3) . ?
O4 C12 1.193(2) . ?
O6 C16 1.193(3) . ?
O7 C12 1.327(3) . ?
O7 C15 1.445(3) . ?
O5 C16 1.322(3) . ?
O5 C31 1.442(3) . ?
N1 C14 1.424(3) . ?
N1 C23 1.485(3) . ?
C1 H1 0.9800 . ?
C1 C4 1.495(3) . ?
C1 C10 1.581(3) . ?
C1 C20 1.528(3) . ?
C4 C14 1.349(3) . ?
C6 C18 1.391(3) . ?
C6 C17 1.382(3) . ?
C8 C24 1.492(3) . ?
C8 C28 1.393(3) . ?
C8 C30 1.385(3) . ?
C10 C12 1.533(3) . ?
C10 C16 1.523(3) . ?
C10 C22 1.550(3) . ?
C14 C18 1.442(3) . ?
C18 C19 1.398(3) . ?
C20 C2 1.390(3) . ?
C20 C9 1.381(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C26 1.543(3) . ?
C24 C26 1.497(3) . ?
C24 C32 1.338(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C3 1.379(3) . ?
C30 H30 0.9300 . ?
C30 C11 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C23 1.497(3) . ?
C2 H2 0.9300 . ?
C2 C13 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C27 1.373(4) . ?
C9 H9 0.9300 . ?
C9 C21 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C29 1.383(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C25 1.370(4) . ?
C11 H11 0.9300 . ?
C11 C7 1.369(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C7 1.373(4) . ?
C25 H25 0.9300 . ?
C25 C13 1.370(4) . ?
C13 H13 0.9300 . ?
C27 H27 0.9300 . ?
C27 C29 1.388(4) . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 N1 107.01(10) . . ?
O2 S1 C5 108.40(13) . . ?
N1 S1 C5 106.61(12) . . ?
O3 S1 O2 120.59(14) . . ?
O3 S1 N1 106.01(11) . . ?
O3 S1 C5 107.46(14) . . ?
C6 O1 C4 105.97(16) . . ?
C12 O7 C15 116.19(19) . . ?
C16 O5 C31 118.3(2) . . ?
C14 N1 S1 117.15(14) . . ?
C14 N1 C23 118.4(2) . . ?
C23 N1 S1 115.16(14) . . ?
C4 C1 H1 105.1 . . ?
C4 C1 C10 108.74(16) . . ?
C4 C1 C20 115.14(18) . . ?
C10 C1 H1 105.1 . . ?
C20 C1 H1 105.1 . . ?
C20 C1 C10 116.33(17) . . ?
O1 C4 C1 117.46(17) . . ?
C14 C4 O1 110.90(19) . . ?
C14 C4 C1 131.2(2) . . ?
O1 C6 C18 110.77(19) . . ?
O1 C6 C17 124.9(2) . . ?
C17 C6 C18 124.3(2) . . ?
C28 C8 C24 120.3(2) . . ?
C30 C8 C24 121.8(2) . . ?
C30 C8 C28 117.9(2) . . ?
C12 C10 C1 113.00(17) . . ?
C12 C10 C22 107.34(16) . . ?
C16 C10 C1 110.70(17) . . ?
C16 C10 C12 109.59(17) . . ?
C16 C10 C22 105.73(17) . . ?
C22 C10 C1 110.17(16) . . ?
O4 C12 O7 123.7(2) . . ?
O4 C12 C10 125.1(2) . . ?
O7 C12 C10 111.21(18) . . ?
N1 C14 C18 128.70(19) . . ?
C4 C14 N1 123.6(2) . . ?
C4 C14 C18 107.59(19) . . ?
O6 C16 O5 123.8(2) . . ?
O6 C16 C10 125.6(2) . . ?
O5 C16 C10 110.31(19) . . ?
C6 C18 C14 104.75(19) . . ?
C6 C18 C19 118.1(2) . . ?
C19 C18 C14 137.1(2) . . ?
C2 C20 C1 118.7(2) . . ?
C9 C20 C1 123.5(2) . . ?
C9 C20 C2 117.7(2) . . ?
C10 C22 H22A 108.2 . . ?
C10 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C26 C22 C10 116.23(17) . . ?
C26 C22 H22A 108.2 . . ?
C26 C22 H22B 108.2 . . ?
C8 C24 C26 116.50(18) . . ?
C32 C24 C8 119.3(2) . . ?
C32 C24 C26 124.1(2) . . ?
C22 C26 H26A 109.9 . . ?
C22 C26 H26B 109.9 . . ?
C24 C26 C22 109.13(18) . . ?
C24 C26 H26A 109.9 . . ?
C24 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C8 C28 H28 119.5 . . ?
C3 C28 C8 121.0(3) . . ?
C3 C28 H28 119.5 . . ?
C8 C30 H30 119.5 . . ?
C8 C30 C11 120.9(3) . . ?
C11 C30 H30 119.5 . . ?
C24 C32 H32 114.9 . . ?
C24 C32 C23 130.3(2) . . ?
C23 C32 H32 114.9 . . ?
C20 C2 H2 119.5 . . ?
C13 C2 C20 121.1(2) . . ?
C13 C2 H2 119.5 . . ?
C6 C17 H17 121.9 . . ?
C27 C17 C6 116.2(2) . . ?
C27 C17 H17 121.9 . . ?
C20 C9 H9 119.6 . . ?
C20 C9 C21 120.9(2) . . ?
C21 C9 H9 119.6 . . ?
C18 C19 H19 120.9 . . ?
C29 C19 C18 118.3(3) . . ?
C29 C19 H19 120.9 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C21 H21 119.7 . . ?
C25 C21 C9 120.6(3) . . ?
C25 C21 H21 119.7 . . ?
C30 C11 H11 120.0 . . ?
C7 C11 C30 120.1(3) . . ?
C7 C11 H11 120.0 . . ?
N1 C23 C32 117.05(19) . . ?
N1 C23 H23A 108.0 . . ?
N1 C23 H23B 108.0 . . ?
C32 C23 H23A 108.0 . . ?
C32 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C28 C3 H3 120.0 . . ?
C7 C3 C28 120.1(3) . . ?
C7 C3 H3 120.0 . . ?
C21 C25 H25 120.3 . . ?
C21 C25 C13 119.3(3) . . ?
C13 C25 H25 120.3 . . ?
C2 C13 H13 119.8 . . ?
C25 C13 C2 120.4(3) . . ?
C25 C13 H13 119.8 . . ?
C17 C27 H27 119.3 . . ?
C17 C27 C29 121.5(3) . . ?
C29 C27 H27 119.3 . . ?
C11 C7 C3 120.0(3) . . ?
C11 C7 H7 120.0 . . ?
C3 C7 H7 120.0 . . ?
C19 C29 C27 121.6(3) . . ?
C19 C29 H29 119.2 . . ?
C27 C29 H29 119.2 . . ?
O7 C15 H15A 109.5 . . ?
O7 C15 H15B 109.5 . . ?
O7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C14 C4 85.6(2) . . . . ?
S1 N1 C14 C18 -97.9(2) . . . . ?
S1 N1 C23 C32 -171.9(2) . . . . ?
O1 C4 C14 N1 177.96(17) . . . . ?
O1 C4 C14 C18 0.8(2) . . . . ?
O1 C6 C18 C14 -0.9(2) . . . . ?
O1 C6 C18 C19 -179.9(2) . . . . ?
O1 C6 C17 C27 179.2(2) . . . . ?
O2 S1 N1 C14 -39.8(2) . . . . ?
O2 S1 N1 C23 173.9(2) . . . . ?
N1 C14 C18 C6 -176.9(2) . . . . ?
N1 C14 C18 C19 1.8(4) . . . . ?
O3 S1 N1 C14 -169.74(18) . . . . ?
O3 S1 N1 C23 44.0(2) . . . . ?
C1 C4 C14 N1 6.3(4) . . . . ?
C1 C4 C14 C18 -170.9(2) . . . . ?
C1 C10 C12 O4 -110.5(2) . . . . ?
C1 C10 C12 O7 69.4(2) . . . . ?
C1 C10 C16 O6 28.2(3) . . . . ?
C1 C10 C16 O5 -157.26(19) . . . . ?
C1 C10 C22 C26 -56.5(2) . . . . ?
C1 C20 C2 C13 179.3(2) . . . . ?
C1 C20 C9 C21 179.7(2) . . . . ?
C4 O1 C6 C18 1.4(2) . . . . ?
C4 O1 C6 C17 -178.2(2) . . . . ?
C4 C1 C10 C12 75.6(2) . . . . ?
C4 C1 C10 C16 -161.05(17) . . . . ?
C4 C1 C10 C22 -44.5(2) . . . . ?
C4 C1 C20 C2 143.0(2) . . . . ?
C4 C1 C20 C9 -35.1(3) . . . . ?
C4 C14 C18 C6 0.0(2) . . . . ?
C4 C14 C18 C19 178.8(3) . . . . ?
C6 O1 C4 C1 171.60(17) . . . . ?
C6 O1 C4 C14 -1.3(2) . . . . ?
C6 C18 C19 C29 0.4(4) . . . . ?
C6 C17 C27 C29 0.8(4) . . . . ?
C8 C24 C26 C22 66.3(2) . . . . ?
C8 C24 C32 C23 175.5(2) . . . . ?
C8 C28 C3 C7 1.3(4) . . . . ?
C8 C30 C11 C7 0.5(4) . . . . ?
C10 C1 C4 O1 -64.2(2) . . . . ?
C10 C1 C4 C14 107.0(2) . . . . ?
C10 C1 C20 C2 -88.1(2) . . . . ?
C10 C1 C20 C9 93.8(3) . . . . ?
C10 C22 C26 C24 149.79(19) . . . . ?
C12 C10 C16 O6 153.5(2) . . . . ?
C12 C10 C16 O5 -32.0(3) . . . . ?
C12 C10 C22 C26 -179.90(19) . . . . ?
C14 N1 C23 C32 42.3(3) . . . . ?
C14 C18 C19 C29 -178.2(3) . . . . ?
C16 C10 C12 O4 125.6(2) . . . . ?
C16 C10 C12 O7 -54.6(2) . . . . ?
C16 C10 C22 C26 63.2(2) . . . . ?
C18 C6 C17 C27 -0.3(4) . . . . ?
C18 C19 C29 C27 0.1(4) . . . . ?
C20 C1 C4 O1 68.4(2) . . . . ?
C20 C1 C4 C14 -120.4(2) . . . . ?
C20 C1 C10 C12 -56.4(2) . . . . ?
C20 C1 C10 C16 67.0(2) . . . . ?
C20 C1 C10 C22 -176.41(17) . . . . ?
C20 C2 C13 C25 1.4(4) . . . . ?
C20 C9 C21 C25 0.3(4) . . . . ?
C22 C10 C12 O4 11.2(3) . . . . ?
C22 C10 C12 O7 -168.97(19) . . . . ?
C22 C10 C16 O6 -91.1(3) . . . . ?
C22 C10 C16 O5 83.4(2) . . . . ?
C24 C8 C28 C3 179.0(2) . . . . ?
C24 C8 C30 C11 -179.9(2) . . . . ?
C24 C32 C23 N1 46.6(4) . . . . ?
C26 C24 C32 C23 -7.9(4) . . . . ?
C28 C8 C24 C26 49.6(3) . . . . ?
C28 C8 C24 C32 -133.5(2) . . . . ?
C28 C8 C30 C11 -0.1(3) . . . . ?
C28 C3 C7 C11 -0.9(4) . . . . ?
C30 C8 C24 C26 -130.6(2) . . . . ?
C30 C8 C24 C32 46.3(3) . . . . ?
C30 C8 C28 C3 -0.8(3) . . . . ?
C30 C11 C7 C3 0.0(4) . . . . ?
C32 C24 C26 C22 -110.4(2) . . . . ?
C2 C20 C9 C21 1.6(4) . . . . ?
C17 C6 C18 C14 178.7(2) . . . . ?
C17 C6 C18 C19 -0.3(3) . . . . ?
C17 C27 C29 C19 -0.8(5) . . . . ?
C9 C20 C2 C13 -2.4(3) . . . . ?
C9 C21 C25 C13 -1.3(4) . . . . ?
C5 S1 N1 C14 75.98(19) . . . . ?
C5 S1 N1 C23 -70.3(2) . . . . ?
C21 C25 C13 C2 0.5(4) . . . . ?
C23 N1 C14 C4 -129.2(2) . . . . ?
C23 N1 C14 C18 47.3(3) . . . . ?
C15 O7 C12 O4 -4.7(4) . . . . ?
C15 O7 C12 C10 175.4(2) . . . . ?
C31 O5 C16 O6 -2.9(4) . . . . ?
C31 O5 C16 C10 -177.6(3) . . . . ?

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

data_2022092101_0ma
_database_code_depnum_ccdc_archive 'CCDC 2297449'
loop_
_audit_author_name
_audit_author_address
'Juntao Chen' 'East China University of Science and Technology'
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H33 N O7 S'
_chemical_formula_sum            'C37 H33 N O7 S'
_chemical_formula_weight         635.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.7154(12)
_cell_length_b                   9.3448(7)
_cell_length_c                   17.9767(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3312.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1024 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.8662.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_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             1336
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21371
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                4361
_reflns_number_total             5910
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_extinction_coef       0.0110(11)
_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   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.084
_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)+(0.0591P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1353
_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:
 C00E(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00P(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00K(H00K), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C018(H018)
2.d Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.24999(6) 0.35488(13) 0.76415(6) 0.0603(3) Uani 1 1 d . . . . .
O002 O 0.21305(13) 0.2204(3) 0.54712(15) 0.0530(7) Uani 1 1 d . . . . .
O003 O 0.28261(12) 0.6551(3) 0.55122(13) 0.0464(6) Uani 1 1 d . . . . .
O004 O 0.17371(12) 0.2777(3) 0.43837(14) 0.0479(7) Uani 1 1 d . . . . .
O005 O 0.37245(16) 0.2296(4) 0.38690(18) 0.0735(9) Uani 1 1 d . . . . .
O006 O 0.24497(19) 0.4855(4) 0.80455(16) 0.0855(11) Uani 1 1 d . . . . .
O007 O 0.21401(17) 0.2304(4) 0.78789(18) 0.0819(10) Uani 1 1 d . . . . .
N008 N 0.22279(16) 0.3854(3) 0.67999(17) 0.0479(8) Uani 1 1 d . . . . .
C009 C 0.24087(17) 0.5097(4) 0.63947(19) 0.0400(8) Uani 1 1 d . . . . .
O00A O 0.33786(17) 0.1127(3) 0.48683(19) 0.0792(10) Uani 1 1 d . . . . .
C00B C 0.16993(19) 0.3839(4) 0.37698(19) 0.0451(10) Uani 1 1 d . . . . .
C00C C 0.21132(17) 0.6492(4) 0.65076(19) 0.0413(9) Uani 1 1 d . . . . .
C00D C 0.28293(17) 0.5174(4) 0.58055(19) 0.0415(9) Uani 1 1 d . . . . .
C00E C 0.32594(17) 0.4064(4) 0.54300(19) 0.0441(9) Uani 1 1 d . . . . .
H00E H 0.327574 0.323290 0.578029 0.053 Uiso 1 1 calc R U . . .
C00F C 0.12154(19) 0.3175(5) 0.3199(2) 0.0497(10) Uani 1 1 d . . . . .
C00G C 0.22352(18) 0.2800(4) 0.4889(2) 0.0433(9) Uani 1 1 d . . . . .
C00H C 0.15196(19) 0.8528(4) 0.6941(2) 0.0533(11) Uani 1 1 d . . . . .
H00H H 0.121328 0.896218 0.728036 0.064 Uiso 1 1 calc R U . . .
C00I C 0.16637(17) 0.7100(4) 0.7013(2) 0.0470(10) Uani 1 1 d . . . . .
H00I H 0.146275 0.654313 0.739601 0.056 Uiso 1 1 calc R U . . .
C00J C 0.23941(18) 0.7343(4) 0.59546(19) 0.0437(9) Uani 1 1 d . . . . .
C00K C 0.2255(2) 0.8777(4) 0.5868(2) 0.0521(10) Uani 1 1 d . . . . .
H00K H 0.245102 0.933234 0.548142 0.063 Uiso 1 1 calc R U . . .
C00L C 0.24006(19) 0.4082(5) 0.3469(2) 0.0493(10) Uani 1 1 d . . . . .
H00A H 0.238360 0.480302 0.306614 0.059 Uiso 1 1 calc R U . . .
H00B H 0.257763 0.317814 0.325682 0.059 Uiso 1 1 calc R U . . .
C00M C 0.33869(19) 0.2247(5) 0.4412(2) 0.0521(10) Uani 1 1 d . . . . .
C00N C 0.39980(19) 0.4515(5) 0.5310(2) 0.0522(11) Uani 1 1 d . . . . .
C00O C 0.1395(2) 0.5178(5) 0.4086(2) 0.0626(12) Uani 1 1 d . . . . .
H00O H 0.135717 0.596884 0.375675 0.075 Uiso 1 1 calc R U . . .
C00P C 0.2871(2) 0.4598(5) 0.40815(19) 0.0505(10) Uani 1 1 d . . . . .
H00C H 0.269383 0.550056 0.429406 0.061 Uiso 1 1 calc R U . . .
H00D H 0.332598 0.479255 0.387105 0.061 Uiso 1 1 calc R U . . .
C00Q C 0.1810(2) 0.9359(5) 0.6383(2) 0.0567(11) Uani 1 1 d . . . . .
H00Q H 0.170088 1.034732 0.635365 0.068 Uiso 1 1 calc R U . . .
C00R C 0.0552(2) 0.2899(6) 0.3389(3) 0.0691(14) Uani 1 1 d . . . . .
H00R H 0.040358 0.306036 0.388501 0.083 Uiso 1 1 calc R U . . .
C00S C 0.0309(2) 0.2127(6) 0.2147(3) 0.0812(16) Uani 1 1 d . . . . .
H00S H -0.000283 0.177191 0.178863 0.097 Uiso 1 1 calc R U . . .
C00T C 0.3358(2) 0.3081(5) 0.7574(2) 0.0615(12) Uani 1 1 d . . . . .
C00U C 0.4185(2) 0.5778(5) 0.4950(2) 0.0625(12) Uani 1 1 d . . . . .
H00U H 0.384410 0.641771 0.478095 0.075 Uiso 1 1 calc R U . . .
C00V C 0.0963(2) 0.2381(5) 0.1956(3) 0.0715(14) Uani 1 1 d . . . . .
H00V H 0.110987 0.219759 0.146139 0.086 Uiso 1 1 calc R U . . .
C00W C 0.1420(2) 0.2908(5) 0.2475(2) 0.0602(12) Uani 1 1 d . . . . .
H00W H 0.187617 0.308607 0.233270 0.072 Uiso 1 1 calc R U . . .
C00X C 0.3540(2) 0.1823(5) 0.7213(2) 0.0653(13) Uani 1 1 d . . . . .
H00X H 0.320195 0.125211 0.697973 0.078 Uiso 1 1 calc R U . . .
C00Y C 0.1175(3) 0.5378(6) 0.4768(3) 0.0792(15) Uani 1 1 d . . . . .
C00Z C 0.29289(18) 0.3475(4) 0.46930(19) 0.0433(9) Uani 1 1 d . . . . .
C010 C 0.4861(2) 0.6109(6) 0.4836(3) 0.0836(16) Uani 1 1 d . . . . .
H010 H 0.498347 0.698223 0.460097 0.100 Uiso 1 1 calc R U . . .
C011 C 0.4505(2) 0.3598(6) 0.5550(3) 0.0709(14) Uani 1 1 d . . . . .
H011 H 0.438789 0.273827 0.580092 0.085 Uiso 1 1 calc R U . . .
C012 C 0.4207(3) 0.1406(6) 0.7192(3) 0.0822(15) Uani 1 1 d . . . . .
H012 H 0.432308 0.053506 0.695114 0.099 Uiso 1 1 calc R U . . .
C013 C 0.3850(3) 0.3909(7) 0.7897(3) 0.0870(17) Uani 1 1 d . . . . .
H013 H 0.373409 0.477924 0.813990 0.104 Uiso 1 1 calc R U . . .
C014 C 0.0100(2) 0.2388(6) 0.2866(3) 0.0838(17) Uani 1 1 d . . . . .
H014 H -0.035809 0.221537 0.300280 0.101 Uiso 1 1 calc R U . . .
C015 C 0.5356(3) 0.5168(8) 0.5066(3) 0.103(2) Uani 1 1 d . . . . .
H015 H 0.581962 0.537984 0.497517 0.124 Uiso 1 1 calc R U . . .
C016 C 0.5182(2) 0.3927(7) 0.5425(3) 0.0937(19) Uani 1 1 d . . . . .
H016 H 0.552639 0.328941 0.558988 0.112 Uiso 1 1 calc R U . . .
C017 C 0.4706(3) 0.2208(7) 0.7509(4) 0.101(2) Uani 1 1 d . . . . .
C018 C 0.4525(3) 0.3452(8) 0.7864(4) 0.112(2) Uani 1 1 d . . . . .
H018 H 0.486734 0.401595 0.809363 0.135 Uiso 1 1 calc R U . . .
C019 C 0.3815(3) -0.0064(7) 0.4641(4) 0.114(2) Uani 1 1 d . . . . .
H01A H 0.366638 -0.042293 0.415532 0.171 Uiso 1 1 calc R U . . .
H01B H 0.378512 -0.083309 0.500977 0.171 Uiso 1 1 calc R U . . .
H01C H 0.428534 0.026856 0.460532 0.171 Uiso 1 1 calc R U . . .
C01A C 0.5455(3) 0.1708(11) 0.7478(6) 0.164(4) Uani 1 1 d . . . . .
H01D H 0.550745 0.083403 0.777387 0.246 Uiso 1 1 calc R U . . .
H01E H 0.574839 0.245932 0.767969 0.246 Uiso 1 1 calc R U . . .
H01F H 0.558144 0.151306 0.696065 0.246 Uiso 1 1 calc R U . . .
H00F H 0.120(2) 0.461(5) 0.513(3) 0.091(16) Uiso 1 1 d . . . . .
H00G H 0.101(3) 0.628(6) 0.489(3) 0.092(16) Uiso 1 1 d . . . . .
H008 H 0.2192(16) 0.307(4) 0.6526(18) 0.037(9) 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
S001 O006 1.424(4) . ?
S001 O007 1.428(3) . ?
S001 N008 1.630(3) . ?
S001 C00T 1.751(5) . ?
O002 C00G 1.203(4) . ?
O003 C00D 1.391(4) . ?
O003 C00J 1.380(4) . ?
O004 C00B 1.486(4) . ?
O004 C00G 1.338(4) . ?
O005 C00M 1.182(5) . ?
N008 C009 1.417(5) . ?
N008 H008 0.89(3) . ?
C009 C00C 1.443(5) . ?
C009 C00D 1.347(5) . ?
O00A C00M 1.329(5) . ?
O00A C019 1.465(6) . ?
C00B C00F 1.533(5) . ?
C00B C00L 1.502(5) . ?
C00B C00O 1.499(6) . ?
C00C C00I 1.390(5) . ?
C00C C00J 1.388(5) . ?
C00D C00E 1.501(5) . ?
C00E H00E 1.0000 . ?
C00E C00N 1.531(5) . ?
C00E C00Z 1.576(5) . ?
C00F C00R 1.377(6) . ?
C00F C00W 1.385(6) . ?
C00G C00Z 1.547(5) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.370(6) . ?
C00H C00Q 1.392(6) . ?
C00I H00I 0.9500 . ?
C00J C00K 1.377(5) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.385(6) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00L C00P 1.519(5) . ?
C00M C00Z 1.545(6) . ?
C00N C00U 1.396(6) . ?
C00N C011 1.385(6) . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.315(6) . ?
C00P H00C 0.9900 . ?
C00P H00D 0.9900 . ?
C00P C00Z 1.524(5) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C014 1.380(7) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.356(6) . ?
C00S C014 1.379(7) . ?
C00T C00X 1.390(6) . ?
C00T C013 1.370(7) . ?
C00U H00U 0.9500 . ?
C00U C010 1.384(6) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.387(6) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C012 1.372(6) . ?
C00Y H00F 0.97(5) . ?
C00Y H00G 0.93(5) . ?
C010 H010 0.9500 . ?
C010 C015 1.376(8) . ?
C011 H011 0.9500 . ?
C011 C016 1.389(7) . ?
C012 H012 0.9500 . ?
C012 C017 1.363(8) . ?
C013 H013 0.9500 . ?
C013 C018 1.400(8) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C016 1.371(9) . ?
C016 H016 0.9500 . ?
C017 C018 1.373(10) . ?
C017 C01A 1.549(9) . ?
C018 H018 0.9500 . ?
C019 H01A 0.9800 . ?
C019 H01B 0.9800 . ?
C019 H01C 0.9800 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?

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
O006 S001 O007 120.8(2) . . ?
O006 S001 N008 107.50(19) . . ?
O006 S001 C00T 108.5(2) . . ?
O007 S001 N008 104.8(2) . . ?
O007 S001 C00T 107.3(2) . . ?
N008 S001 C00T 107.29(18) . . ?
C00J O003 C00D 106.3(3) . . ?
C00G O004 C00B 122.0(3) . . ?
S001 N008 H008 113(2) . . ?
C009 N008 S001 122.5(3) . . ?
C009 N008 H008 114(2) . . ?
N008 C009 C00C 124.5(3) . . ?
C00D C009 N008 127.1(3) . . ?
C00D C009 C00C 108.1(3) . . ?
C00M O00A C019 114.7(4) . . ?
O004 C00B C00F 105.0(3) . . ?
O004 C00B C00L 108.8(3) . . ?
O004 C00B C00O 107.2(3) . . ?
C00L C00B C00F 113.1(3) . . ?
C00O C00B C00F 110.0(3) . . ?
C00O C00B C00L 112.3(3) . . ?
C00I C00C C009 136.0(3) . . ?
C00J C00C C009 104.8(3) . . ?
C00J C00C C00I 119.2(3) . . ?
O003 C00D C00E 118.2(3) . . ?
C009 C00D O003 110.2(3) . . ?
C009 C00D C00E 131.6(3) . . ?
C00D C00E H00E 105.8 . . ?
C00D C00E C00N 114.2(3) . . ?
C00D C00E C00Z 112.7(3) . . ?
C00N C00E H00E 105.8 . . ?
C00N C00E C00Z 111.8(3) . . ?
C00Z C00E H00E 105.8 . . ?
C00R C00F C00B 120.0(3) . . ?
C00R C00F C00W 118.4(4) . . ?
C00W C00F C00B 121.4(3) . . ?
O002 C00G O004 117.2(3) . . ?
O002 C00G C00Z 122.6(3) . . ?
O004 C00G C00Z 120.0(3) . . ?
C00I C00H H00H 119.1 . . ?
C00I C00H C00Q 121.7(4) . . ?
C00Q C00H H00H 119.1 . . ?
C00C C00I H00I 121.0 . . ?
C00H C00I C00C 117.9(3) . . ?
C00H C00I H00I 121.0 . . ?
O003 C00J C00C 110.6(3) . . ?
C00K C00J O003 125.4(3) . . ?
C00K C00J C00C 123.9(3) . . ?
C00J C00K H00K 122.2 . . ?
C00J C00K C00Q 115.7(4) . . ?
C00Q C00K H00K 122.2 . . ?
C00B C00L H00A 109.6 . . ?
C00B C00L H00B 109.6 . . ?
C00B C00L C00P 110.4(3) . . ?
H00A C00L H00B 108.1 . . ?
C00P C00L H00A 109.6 . . ?
C00P C00L H00B 109.6 . . ?
O005 C00M O00A 123.2(4) . . ?
O005 C00M C00Z 124.7(4) . . ?
O00A C00M C00Z 112.1(3) . . ?
C00U C00N C00E 123.3(4) . . ?
C011 C00N C00E 118.1(4) . . ?
C011 C00N C00U 118.5(4) . . ?
C00B C00O H00O 116.4 . . ?
C00Y C00O C00B 127.2(4) . . ?
C00Y C00O H00O 116.4 . . ?
C00L C00P H00C 109.6 . . ?
C00L C00P H00D 109.6 . . ?
C00L C00P C00Z 110.5(3) . . ?
H00C C00P H00D 108.1 . . ?
C00Z C00P H00C 109.6 . . ?
C00Z C00P H00D 109.6 . . ?
C00H C00Q H00Q 119.2 . . ?
C00K C00Q C00H 121.5(4) . . ?
C00K C00Q H00Q 119.2 . . ?
C00F C00R H00R 119.7 . . ?
C00F C00R C014 120.6(4) . . ?
C014 C00R H00R 119.7 . . ?
C00V C00S H00S 120.3 . . ?
C00V C00S C014 119.4(4) . . ?
C014 C00S H00S 120.3 . . ?
C00X C00T S001 119.5(3) . . ?
C013 C00T S001 120.8(4) . . ?
C013 C00T C00X 119.6(4) . . ?
C00N C00U H00U 119.6 . . ?
C010 C00U C00N 120.9(4) . . ?
C010 C00U H00U 119.6 . . ?
C00S C00V H00V 119.7 . . ?
C00S C00V C00W 120.6(4) . . ?
C00W C00V H00V 119.7 . . ?
C00F C00W C00V 120.5(4) . . ?
C00F C00W H00W 119.8 . . ?
C00V C00W H00W 119.8 . . ?
C00T C00X H00X 120.0 . . ?
C012 C00X C00T 120.0(5) . . ?
C012 C00X H00X 120.0 . . ?
C00O C00Y H00F 120(3) . . ?
C00O C00Y H00G 118(3) . . ?
H00F C00Y H00G 122(4) . . ?
C00G C00Z C00E 108.4(3) . . ?
C00M C00Z C00E 107.0(3) . . ?
C00M C00Z C00G 106.8(3) . . ?
C00P C00Z C00E 113.4(3) . . ?
C00P C00Z C00G 112.3(3) . . ?
C00P C00Z C00M 108.6(3) . . ?
C00U C010 H010 120.2 . . ?
C015 C010 C00U 119.7(5) . . ?
C015 C010 H010 120.2 . . ?
C00N C011 H011 119.8 . . ?
C00N C011 C016 120.5(5) . . ?
C016 C011 H011 119.8 . . ?
C00X C012 H012 119.2 . . ?
C017 C012 C00X 121.7(6) . . ?
C017 C012 H012 119.2 . . ?
C00T C013 H013 120.6 . . ?
C00T C013 C018 118.8(6) . . ?
C018 C013 H013 120.6 . . ?
C00R C014 H014 119.7 . . ?
C00S C014 C00R 120.5(4) . . ?
C00S C014 H014 119.7 . . ?
C010 C015 H015 119.8 . . ?
C016 C015 C010 120.4(5) . . ?
C016 C015 H015 119.8 . . ?
C011 C016 H016 119.9 . . ?
C015 C016 C011 120.2(5) . . ?
C015 C016 H016 119.9 . . ?
C012 C017 C018 118.2(5) . . ?
C012 C017 C01A 120.5(7) . . ?
C018 C017 C01A 121.3(7) . . ?
C013 C018 H018 119.2 . . ?
C017 C018 C013 121.7(6) . . ?
C017 C018 H018 119.2 . . ?
O00A C019 H01A 109.5 . . ?
O00A C019 H01B 109.5 . . ?
O00A C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
C017 C01A H01D 109.5 . . ?
C017 C01A H01E 109.5 . . ?
C017 C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 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
S001 N008 C009 C00C -78.0(4) . . . . ?
S001 N008 C009 C00D 108.4(4) . . . . ?
S001 C00T C00X C012 -176.4(4) . . . . ?
S001 C00T C013 C018 176.5(4) . . . . ?
O002 C00G C00Z C00E -33.2(5) . . . . ?
O002 C00G C00Z C00M 81.8(4) . . . . ?
O002 C00G C00Z C00P -159.3(4) . . . . ?
O003 C00D C00E C00N 51.8(4) . . . . ?
O003 C00D C00E C00Z -77.2(4) . . . . ?
O003 C00J C00K C00Q -179.3(4) . . . . ?
O004 C00B C00F C00R 62.1(5) . . . . ?
O004 C00B C00F C00W -121.3(4) . . . . ?
O004 C00B C00L C00P -58.1(4) . . . . ?
O004 C00B C00O C00Y -2.5(6) . . . . ?
O004 C00G C00Z C00E 151.5(3) . . . . ?
O004 C00G C00Z C00M -93.5(4) . . . . ?
O004 C00G C00Z C00P 25.4(5) . . . . ?
O005 C00M C00Z C00E -111.0(4) . . . . ?
O005 C00M C00Z C00G 133.1(4) . . . . ?
O005 C00M C00Z C00P 11.8(5) . . . . ?
O006 S001 N008 C009 43.3(4) . . . . ?
O006 S001 C00T C00X 178.9(3) . . . . ?
O006 S001 C00T C013 1.4(4) . . . . ?
O007 S001 N008 C009 173.0(3) . . . . ?
O007 S001 C00T C00X 46.9(4) . . . . ?
O007 S001 C00T C013 -130.5(4) . . . . ?
N008 S001 C00T C00X -65.3(4) . . . . ?
N008 S001 C00T C013 117.3(4) . . . . ?
N008 C009 C00C C00I 6.6(6) . . . . ?
N008 C009 C00C C00J -175.0(3) . . . . ?
N008 C009 C00D O003 173.9(3) . . . . ?
N008 C009 C00D C00E -4.4(6) . . . . ?
C009 C00C C00I C00H 178.1(4) . . . . ?
C009 C00C C00J O003 1.1(4) . . . . ?
C009 C00C C00J C00K -178.9(4) . . . . ?
C009 C00D C00E C00N -130.0(4) . . . . ?
C009 C00D C00E C00Z 101.0(4) . . . . ?
O00A C00M C00Z C00E 66.8(4) . . . . ?
O00A C00M C00Z C00G -49.1(4) . . . . ?
O00A C00M C00Z C00P -170.4(3) . . . . ?
C00B O004 C00G O002 159.0(3) . . . . ?
C00B O004 C00G C00Z -25.4(5) . . . . ?
C00B C00F C00R C014 175.8(5) . . . . ?
C00B C00F C00W C00V -176.4(4) . . . . ?
C00B C00L C00P C00Z 61.6(4) . . . . ?
C00C C009 C00D O003 -0.6(4) . . . . ?
C00C C009 C00D C00E -178.9(3) . . . . ?
C00C C00J C00K C00Q 0.6(6) . . . . ?
C00D O003 C00J C00C -1.4(4) . . . . ?
C00D O003 C00J C00K 178.6(4) . . . . ?
C00D C009 C00C C00I -178.8(4) . . . . ?
C00D C009 C00C C00J -0.3(4) . . . . ?
C00D C00E C00N C00U -53.6(5) . . . . ?
C00D C00E C00N C011 128.7(4) . . . . ?
C00D C00E C00Z C00G -59.6(4) . . . . ?
C00D C00E C00Z C00M -174.5(3) . . . . ?
C00D C00E C00Z C00P 65.8(4) . . . . ?
C00E C00N C00U C010 -177.9(4) . . . . ?
C00E C00N C011 C016 177.2(4) . . . . ?
C00F C00B C00L C00P -174.3(3) . . . . ?
C00F C00B C00O C00Y 111.1(5) . . . . ?
C00F C00R C014 C00S 1.0(9) . . . . ?
C00G O004 C00B C00F 162.5(3) . . . . ?
C00G O004 C00B C00L 41.2(4) . . . . ?
C00G O004 C00B C00O -80.5(4) . . . . ?
C00I C00C C00J O003 179.8(3) . . . . ?
C00I C00C C00J C00K -0.1(6) . . . . ?
C00I C00H C00Q C00K 0.6(6) . . . . ?
C00J O003 C00D C009 1.2(4) . . . . ?
C00J O003 C00D C00E 179.8(3) . . . . ?
C00J C00C C00I C00H -0.2(5) . . . . ?
C00J C00K C00Q C00H -0.9(6) . . . . ?
C00L C00B C00F C00R -179.5(4) . . . . ?
C00L C00B C00F C00W -2.8(6) . . . . ?
C00L C00B C00O C00Y -121.9(5) . . . . ?
C00L C00P C00Z C00E -166.0(3) . . . . ?
C00L C00P C00Z C00G -42.7(4) . . . . ?
C00L C00P C00Z C00M 75.1(4) . . . . ?
C00N C00E C00Z C00G 170.1(3) . . . . ?
C00N C00E C00Z C00M 55.3(4) . . . . ?
C00N C00E C00Z C00P -64.4(4) . . . . ?
C00N C00U C010 C015 1.5(7) . . . . ?
C00N C011 C016 C015 0.3(8) . . . . ?
C00O C00B C00F C00R -53.0(5) . . . . ?
C00O C00B C00F C00W 123.7(4) . . . . ?
C00O C00B C00L C00P 60.4(4) . . . . ?
C00Q C00H C00I C00C 0.0(6) . . . . ?
C00R C00F C00W C00V 0.4(7) . . . . ?
C00S C00V C00W C00F 0.3(8) . . . . ?
C00T S001 N008 C009 -73.1(3) . . . . ?
C00T C00X C012 C017 -1.1(8) . . . . ?
C00T C013 C018 C017 0.9(9) . . . . ?
C00U C00N C011 C016 -0.7(7) . . . . ?
C00U C010 C015 C016 -1.9(9) . . . . ?
C00V C00S C014 C00R -0.3(9) . . . . ?
C00W C00F C00R C014 -1.0(7) . . . . ?
C00X C00T C013 C018 -1.0(7) . . . . ?
C00X C012 C017 C018 1.0(9) . . . . ?
C00X C012 C017 C01A 179.9(6) . . . . ?
C00Z C00E C00N C00U 75.8(5) . . . . ?
C00Z C00E C00N C011 -101.9(4) . . . . ?
C010 C015 C016 C011 1.0(9) . . . . ?
C011 C00N C00U C010 -0.2(6) . . . . ?
C012 C017 C018 C013 -0.8(10) . . . . ?
C013 C00T C00X C012 1.1(7) . . . . ?
C014 C00S C00V C00W -0.4(8) . . . . ?
C019 O00A C00M O005 -0.9(6) . . . . ?
C019 O00A C00M C00Z -178.7(4) . . . . ?
C01A C017 C018 C013 -179.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
