# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_zhx024
_database_code_depnum_ccdc_archive 'CCDC 2042864'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H38 N2 O7 S'
_chemical_formula_sum            'C35 H38 N2 O7 S'
_chemical_formula_weight         630.73

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.6132(4)
_cell_length_b                   17.1589(7)
_cell_length_c                   20.1048(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3316.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    148(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      80.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    1.280
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7363
_exptl_absorpt_correction_T_max  0.8946
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      148(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86721
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.386
_diffrn_reflns_theta_max         80.721
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7224
_reflns_number_gt                7063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.5823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3060 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.014(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7224
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.81769(4) 0.42045(2) 0.27164(2) 0.02782(9) Uani 1 1 d . . . . .
O1 O 0.90696(13) 0.42531(8) 0.21507(7) 0.0371(3) Uani 1 1 d . . . . .
O2 O 0.82497(15) 0.47754(7) 0.32335(7) 0.0341(3) Uani 1 1 d . . . . .
O3 O 0.80034(12) 0.33061(7) 0.58403(6) 0.0275(2) Uani 1 1 d . . . . .
O4 O 0.96435(12) 0.24575(7) 0.54784(6) 0.0294(2) Uani 1 1 d . . . . .
O6 O 0.60903(12) 0.44417(7) 0.44966(7) 0.0321(3) Uani 1 1 d . . . . .
O7 O 0.87822(15) 0.62716(7) 0.49818(8) 0.0431(3) Uani 1 1 d . . . . .
O8 O 0.65837(14) 0.59124(7) 0.47404(8) 0.0430(3) Uani 1 1 d . . . . .
N1 N 0.85207(15) 0.33538(8) 0.30760(7) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.82724(14) 0.50184(8) 0.46856(7) 0.0250(3) Uani 1 1 d . . . . .
C1 C 0.64413(17) 0.41803(10) 0.24274(8) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.53551(19) 0.43997(11) 0.28433(9) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.552922 0.453467 0.329398 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4013(2) 0.44185(12) 0.25907(11) 0.0384(4) Uani 1 1 d . . . . .
H3 H 0.326354 0.455457 0.287597 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3741(2) 0.42416(12) 0.19260(11) 0.0381(4) Uani 1 1 d . . . . .
C5 C 0.4850(2) 0.40170(11) 0.15246(10) 0.0372(4) Uani 1 1 d . . . . .
H5 H 0.467940 0.388504 0.107301 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6192(2) 0.39814(10) 0.17678(9) 0.0323(4) Uani 1 1 d . . . . .
H6 H 0.693597 0.382287 0.148765 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2307(2) 0.43176(18) 0.16372(15) 0.0597(7) Uani 1 1 d . . . . .
H7A H 0.200946 0.381313 0.145820 0.089 Uiso 1 1 calc R U . . .
H7B H 0.231744 0.470542 0.127939 0.089 Uiso 1 1 calc R U . . .
H7C H 0.165816 0.448365 0.198537 0.089 Uiso 1 1 calc R U . . .
C11 C 0.86290(19) 0.26949(10) 0.26273(8) 0.0301(3) Uani 1 1 d . . . . .
C12 C 0.9919(2) 0.25233(14) 0.23557(9) 0.0431(5) Uani 1 1 d . . . . .
H12 H 1.069550 0.285154 0.243838 0.052 Uiso 1 1 calc R U . . .
C13 C 1.0057(3) 0.18596(18) 0.19580(11) 0.0626(8) Uani 1 1 d . . . . .
H13 H 1.093543 0.173563 0.176889 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8928(4) 0.13827(15) 0.18381(11) 0.0640(8) Uani 1 1 d . . . . .
H14 H 0.903363 0.092700 0.157455 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7661(3) 0.15682(13) 0.20994(11) 0.0539(6) Uani 1 1 d . . . . .
H15 H 0.688527 0.124000 0.201347 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7487(2) 0.22313(12) 0.24900(10) 0.0395(4) Uani 1 1 d . . . . .
H16 H 0.659530 0.236361 0.266001 0.047 Uiso 1 1 calc R U . . .
C21 C 0.85894(19) 0.34241(10) 0.65117(8) 0.0304(4) Uani 1 1 d . . . . .
C22 C 0.8666(2) 0.26480(11) 0.68787(9) 0.0361(4) Uani 1 1 d . . . . .
H22A H 0.776708 0.238147 0.684674 0.054 Uiso 1 1 calc R U . . .
H22B H 0.889049 0.274139 0.734744 0.054 Uiso 1 1 calc R U . . .
H22C H 0.939042 0.232223 0.667775 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9991(2) 0.38255(11) 0.64442(10) 0.0391(4) Uani 1 1 d . . . . .
H23A H 0.989049 0.429190 0.616700 0.059 Uiso 1 1 calc R U . . .
H23B H 1.065676 0.346792 0.623633 0.059 Uiso 1 1 calc R U . . .
H23C H 1.033056 0.397553 0.688563 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7509(2) 0.39548(13) 0.68271(10) 0.0431(5) Uani 1 1 d . . . . .
H24A H 0.659734 0.369957 0.681535 0.065 Uiso 1 1 calc R U . . .
H24B H 0.746464 0.444616 0.657953 0.065 Uiso 1 1 calc R U . . .
H24C H 0.776835 0.406084 0.728972 0.065 Uiso 1 1 calc R U . . .
C25 C 0.86342(16) 0.28547(8) 0.53882(8) 0.0228(3) Uani 1 1 d . . . . .
C26 C 0.78545(16) 0.29496(8) 0.47464(8) 0.0225(3) Uani 1 1 d . . . . .
H26 H 0.683168 0.293264 0.483590 0.027 Uiso 1 1 calc R U . . .
C27 C 0.81740(17) 0.24874(9) 0.41227(8) 0.0247(3) Uani 1 1 d . . . . .
C28 C 0.78078(17) 0.32057(9) 0.37094(8) 0.0242(3) Uani 1 1 d . . . . .
H28 H 0.677839 0.322854 0.364050 0.029 Uiso 1 1 calc R U . . .
C29 C 0.82119(17) 0.37041(9) 0.43323(8) 0.0234(3) Uani 1 1 d . . . . .
C30 C 0.73362(17) 0.44130(9) 0.45025(8) 0.0251(3) Uani 1 1 d . . . . .
C31 C 0.79283(17) 0.57974(10) 0.48163(8) 0.0276(3) Uani 1 1 d . . . . .
C32 C 0.5983(2) 0.67015(11) 0.47996(12) 0.0426(5) Uani 1 1 d . . . . .
C33 C 0.6136(3) 0.70026(14) 0.54991(14) 0.0552(6) Uani 1 1 d . . . . .
H33A H 0.711885 0.710953 0.559043 0.083 Uiso 1 1 calc R U . . .
H33B H 0.579162 0.661067 0.581310 0.083 Uiso 1 1 calc R U . . .
H33C H 0.559643 0.748371 0.554912 0.083 Uiso 1 1 calc R U . . .
C34 C 0.6641(4) 0.72282(18) 0.42896(17) 0.0753(9) Uani 1 1 d . . . . .
H34A H 0.762238 0.730974 0.440176 0.113 Uiso 1 1 calc R U . . .
H34B H 0.615675 0.773079 0.428618 0.113 Uiso 1 1 calc R U . . .
H34C H 0.657210 0.698689 0.384906 0.113 Uiso 1 1 calc R U . . .
C35 C 0.4458(3) 0.65459(17) 0.4656(2) 0.0810(11) Uani 1 1 d . . . . .
H35A H 0.409821 0.616533 0.497578 0.122 Uiso 1 1 calc R U . . .
H35B H 0.436036 0.633895 0.420381 0.122 Uiso 1 1 calc R U . . .
H35C H 0.393208 0.703289 0.469463 0.122 Uiso 1 1 calc R U . . .
C36 C 0.8739(2) 0.17984(10) 0.40207(9) 0.0329(4) Uani 1 1 d . . . . .
H36A H 0.903511 0.149155 0.438775 0.039 Uiso 1 1 calc R U . . .
H36B H 0.885096 0.160823 0.358018 0.039 Uiso 1 1 calc R U . . .
C41 C 0.96802(17) 0.39819(9) 0.43916(8) 0.0235(3) Uani 1 1 d . . . . .
C42 C 1.09192(18) 0.36046(10) 0.42592(8) 0.0275(3) Uani 1 1 d . . . . .
H42 H 1.092024 0.308186 0.410346 0.033 Uiso 1 1 calc R U . . .
C43 C 1.21665(18) 0.40009(10) 0.43572(9) 0.0303(3) Uani 1 1 d . . . . .
H43 H 1.302580 0.374920 0.426604 0.036 Uiso 1 1 calc R U . . .
C44 C 1.21558(18) 0.47632(11) 0.45879(10) 0.0319(4) Uani 1 1 d . . . . .
H44 H 1.301394 0.502495 0.465877 0.038 Uiso 1 1 calc R U . . .
C45 C 1.09116(18) 0.51537(10) 0.47179(9) 0.0298(3) Uani 1 1 d . . . . .
H45 H 1.090982 0.567634 0.487372 0.036 Uiso 1 1 calc R U . . .
C46 C 0.96790(17) 0.47539(9) 0.46123(8) 0.0241(3) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S O1 1.4273(13) . ?
S O2 1.4300(14) . ?
S N1 1.6621(14) . ?
S C1 1.7673(17) . ?
O3 C25 1.3393(19) . ?
O3 C21 1.477(2) . ?
O4 C25 1.199(2) . ?
O6 C30 1.199(2) . ?
O7 C31 1.203(2) . ?
O8 C31 1.316(2) . ?
O8 C32 1.477(2) . ?
N1 C11 1.450(2) . ?
N1 C28 1.468(2) . ?
N2 C31 1.402(2) . ?
N2 C30 1.423(2) . ?
N2 C46 1.434(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.390(2) . ?
C2 C3 1.387(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.391(3) . ?
C4 C7 1.502(3) . ?
C5 C6 1.381(3) . ?
C11 C16 1.384(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.380(5) . ?
C14 C15 1.365(4) . ?
C15 C16 1.393(3) . ?
C21 C23 1.520(3) . ?
C21 C24 1.520(3) . ?
C21 C22 1.524(3) . ?
C25 C26 1.501(2) . ?
C26 C27 1.515(2) . ?
C26 C29 1.577(2) . ?
C27 C36 1.317(2) . ?
C27 C28 1.528(2) . ?
C28 C29 1.566(2) . ?
C29 C41 1.494(2) . ?
C29 C30 1.518(2) . ?
C32 C33 1.505(3) . ?
C32 C34 1.506(4) . ?
C32 C35 1.518(3) . ?
C41 C42 1.382(2) . ?
C41 C46 1.397(2) . ?
C42 C43 1.392(2) . ?
C43 C44 1.388(3) . ?
C44 C45 1.396(3) . ?
C45 C46 1.385(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S O2 120.66(9) . . ?
O1 S N1 106.16(8) . . ?
O2 S N1 106.01(7) . . ?
O1 S C1 107.88(8) . . ?
O2 S C1 107.54(8) . . ?
N1 S C1 108.07(8) . . ?
C25 O3 C21 121.80(13) . . ?
C31 O8 C32 120.80(14) . . ?
C11 N1 C28 115.98(13) . . ?
C11 N1 S 115.37(11) . . ?
C28 N1 S 115.87(11) . . ?
C31 N2 C30 126.54(14) . . ?
C31 N2 C46 122.92(13) . . ?
C30 N2 C46 109.81(13) . . ?
C2 C1 C6 120.74(16) . . ?
C2 C1 S 120.34(14) . . ?
C6 C1 S 118.83(13) . . ?
C3 C2 C1 119.00(18) . . ?
C2 C3 C4 121.33(18) . . ?
C5 C4 C3 118.21(18) . . ?
C5 C4 C7 120.2(2) . . ?
C3 C4 C7 121.6(2) . . ?
C6 C5 C4 121.50(18) . . ?
C5 C6 C1 119.19(17) . . ?
C16 C11 C12 120.60(18) . . ?
C16 C11 N1 121.02(16) . . ?
C12 C11 N1 118.34(18) . . ?
C11 C12 C13 118.9(2) . . ?
C14 C13 C12 120.5(2) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 C16 121.0(3) . . ?
C11 C16 C15 119.1(2) . . ?
O3 C21 C23 108.59(14) . . ?
O3 C21 C24 101.70(14) . . ?
C23 C21 C24 111.83(16) . . ?
O3 C21 C22 109.95(13) . . ?
C23 C21 C22 113.35(16) . . ?
C24 C21 C22 110.77(16) . . ?
O4 C25 O3 126.32(15) . . ?
O4 C25 C26 126.55(14) . . ?
O3 C25 C26 107.13(12) . . ?
C25 C26 C27 123.60(13) . . ?
C25 C26 C29 115.72(12) . . ?
C27 C26 C29 87.06(11) . . ?
C36 C27 C26 133.02(16) . . ?
C36 C27 C28 137.27(15) . . ?
C26 C27 C28 88.92(11) . . ?
N1 C28 C27 120.26(13) . . ?
N1 C28 C29 118.91(13) . . ?
C27 C28 C29 87.04(11) . . ?
C41 C29 C30 104.49(13) . . ?
C41 C29 C28 118.19(13) . . ?
C30 C29 C28 118.71(14) . . ?
C41 C29 C26 115.18(13) . . ?
C30 C29 C26 114.70(13) . . ?
C28 C29 C26 85.39(11) . . ?
O6 C30 N2 127.20(15) . . ?
O6 C30 C29 125.78(15) . . ?
N2 C30 C29 107.00(13) . . ?
O7 C31 O8 126.92(16) . . ?
O7 C31 N2 122.41(15) . . ?
O8 C31 N2 110.66(14) . . ?
O8 C32 C33 110.59(18) . . ?
O8 C32 C34 109.3(2) . . ?
C33 C32 C34 112.9(2) . . ?
O8 C32 C35 101.59(16) . . ?
C33 C32 C35 109.4(2) . . ?
C34 C32 C35 112.4(3) . . ?
C42 C41 C46 120.41(15) . . ?
C42 C41 C29 130.50(14) . . ?
C46 C41 C29 109.09(14) . . ?
C41 C42 C43 119.09(15) . . ?
C44 C43 C42 120.08(16) . . ?
C43 C44 C45 121.42(16) . . ?
C46 C45 C44 117.81(15) . . ?
C45 C46 C41 121.16(15) . . ?
C45 C46 N2 129.35(14) . . ?
C41 C46 N2 109.48(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S N1 C11 -45.10(14) . . . . ?
O2 S N1 C11 -174.54(12) . . . . ?
C1 S N1 C11 70.41(14) . . . . ?
O1 S N1 C28 174.65(12) . . . . ?
O2 S N1 C28 45.20(13) . . . . ?
C1 S N1 C28 -69.84(13) . . . . ?
O1 S C1 C2 -157.79(14) . . . . ?
O2 S C1 C2 -26.20(16) . . . . ?
N1 S C1 C2 87.83(15) . . . . ?
O1 S C1 C6 18.59(16) . . . . ?
O2 S C1 C6 150.18(13) . . . . ?
N1 S C1 C6 -95.78(14) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
S C1 C2 C3 176.25(14) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C2 C3 C4 C5 2.3(3) . . . . ?
C2 C3 C4 C7 -175.5(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C7 C4 C5 C6 176.6(2) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
S C1 C6 C5 -175.24(14) . . . . ?
C28 N1 C11 C16 47.3(2) . . . . ?
S N1 C11 C16 -92.93(18) . . . . ?
C28 N1 C11 C12 -130.55(16) . . . . ?
S N1 C11 C12 89.25(17) . . . . ?
C16 C11 C12 C13 -2.1(3) . . . . ?
N1 C11 C12 C13 175.76(17) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C12 C11 C16 C15 2.9(3) . . . . ?
N1 C11 C16 C15 -174.86(17) . . . . ?
C14 C15 C16 C11 -1.7(3) . . . . ?
C25 O3 C21 C23 62.81(19) . . . . ?
C25 O3 C21 C24 -179.14(15) . . . . ?
C25 O3 C21 C22 -61.7(2) . . . . ?
C21 O3 C25 O4 6.1(2) . . . . ?
C21 O3 C25 C26 -173.04(13) . . . . ?
O4 C25 C26 C27 5.7(2) . . . . ?
O3 C25 C26 C27 -175.17(13) . . . . ?
O4 C25 C26 C29 -98.87(18) . . . . ?
O3 C25 C26 C29 80.25(16) . . . . ?
C25 C26 C27 C36 26.1(3) . . . . ?
C29 C26 C27 C36 145.2(2) . . . . ?
C25 C26 C27 C28 -144.81(15) . . . . ?
C29 C26 C27 C28 -25.63(12) . . . . ?
C11 N1 C28 C27 47.2(2) . . . . ?
S N1 C28 C27 -172.83(12) . . . . ?
C11 N1 C28 C29 151.87(14) . . . . ?
S N1 C28 C29 -68.12(17) . . . . ?
C36 C27 C28 N1 -22.3(3) . . . . ?
C26 C27 C28 N1 147.86(14) . . . . ?
C36 C27 C28 C29 -144.3(2) . . . . ?
C26 C27 C28 C29 25.84(12) . . . . ?
N1 C28 C29 C41 -31.9(2) . . . . ?
C27 C28 C29 C41 91.34(15) . . . . ?
N1 C28 C29 C30 96.24(17) . . . . ?
C27 C28 C29 C30 -140.54(15) . . . . ?
N1 C28 C29 C26 -148.05(14) . . . . ?
C27 C28 C29 C26 -24.83(11) . . . . ?
C25 C26 C29 C41 32.16(18) . . . . ?
C27 C26 C29 C41 -94.02(14) . . . . ?
C25 C26 C29 C30 -89.21(17) . . . . ?
C27 C26 C29 C30 144.61(14) . . . . ?
C25 C26 C29 C28 151.23(13) . . . . ?
C27 C26 C29 C28 25.05(11) . . . . ?
C31 N2 C30 O6 -8.5(3) . . . . ?
C46 N2 C30 O6 -178.89(18) . . . . ?
C31 N2 C30 C29 173.15(15) . . . . ?
C46 N2 C30 C29 2.76(18) . . . . ?
C41 C29 C30 O6 177.98(17) . . . . ?
C28 C29 C30 O6 43.7(2) . . . . ?
C26 C29 C30 O6 -55.0(2) . . . . ?
C41 C29 C30 N2 -3.64(17) . . . . ?
C28 C29 C30 N2 -137.89(14) . . . . ?
C26 C29 C30 N2 123.42(14) . . . . ?
C32 O8 C31 O7 5.7(3) . . . . ?
C32 O8 C31 N2 -175.21(17) . . . . ?
C30 N2 C31 O7 178.47(18) . . . . ?
C46 N2 C31 O7 -12.3(3) . . . . ?
C30 N2 C31 O8 -0.7(2) . . . . ?
C46 N2 C31 O8 168.53(15) . . . . ?
C31 O8 C32 C33 -65.6(3) . . . . ?
C31 O8 C32 C34 59.4(3) . . . . ?
C31 O8 C32 C35 178.3(2) . . . . ?
C30 C29 C41 C42 -175.91(16) . . . . ?
C28 C29 C41 C42 -41.4(2) . . . . ?
C26 C29 C41 C42 57.3(2) . . . . ?
C30 C29 C41 C46 3.30(17) . . . . ?
C28 C29 C41 C46 137.84(14) . . . . ?
C26 C29 C41 C46 -123.46(14) . . . . ?
C46 C41 C42 C43 0.8(2) . . . . ?
C29 C41 C42 C43 179.98(16) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
C44 C45 C46 C41 0.9(2) . . . . ?
C44 C45 C46 N2 -177.93(17) . . . . ?
C42 C41 C46 C45 -1.4(2) . . . . ?
C29 C41 C46 C45 179.25(15) . . . . ?
C42 C41 C46 N2 177.55(14) . . . . ?
C29 C41 C46 N2 -1.75(18) . . . . ?
C31 N2 C46 C45 7.4(3) . . . . ?
C30 N2 C46 C45 178.22(17) . . . . ?
C31 N2 C46 C41 -171.49(14) . . . . ?
C30 N2 C46 C41 -0.68(18) . . . . ?

_refine_diff_density_max         0.228
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.038



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EtOAc, Hexane'
####################################################################### 
# 
# 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_zhx029
_database_code_depnum_ccdc_archive 'CCDC 2079315'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 N2 O5 S'
_chemical_formula_sum            'C26 H22 N2 O5 S'
_chemical_formula_weight         474.51

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3490(2)
_cell_length_b                   11.8120(3)
_cell_length_c                   14.8662(4)
_cell_angle_alpha                96.2200(10)
_cell_angle_beta                 95.7380(10)
_cell_angle_gamma                105.7620(10)
_cell_volume                     1389.76(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      68.33

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    1.322
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7174
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36253
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         68.323
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4998
_reflns_number_gt                4334
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+0.8579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4998
_refine_ls_number_parameters     318
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.25472(5) 0.11315(4) 0.39850(3) 0.02786(12) Uani 1 1 d . . . . .
O1 O 0.10326(17) 0.02637(11) 0.40924(9) 0.0375(3) Uani 1 1 d . . . . .
O2 O 0.37829(18) 0.07946(12) 0.35057(9) 0.0373(3) Uani 1 1 d . . . . .
O3 O 0.23525(15) 0.29814(11) 0.59518(8) 0.0283(3) Uani 1 1 d . . . . .
O4 O 0.3091(2) 0.45052(12) 0.70847(11) 0.0466(4) Uani 1 1 d . . . . .
O5 O 0.57599(17) 0.41987(15) 0.90723(10) 0.0459(4) Uani 1 1 d . . . . .
N1 N 0.34938(17) 0.16913(12) 0.50325(10) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.3076(2) 0.39461(16) 0.94439(11) 0.0382(4) Uani 1 1 d D . . . .
H2N H 0.336(3) 0.455(2) 0.9914(16) 0.067(8) Uiso 1 1 d D . . . .
C1 C 0.1976(2) 0.22584(16) 0.34633(12) 0.0301(4) Uani 1 1 d . . . . .
C2 C 0.0459(3) 0.24722(19) 0.35813(14) 0.0409(5) Uani 1 1 d . . . . .
H2 H -0.026701 0.202529 0.395022 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0012(3) 0.3350(2) 0.31526(16) 0.0524(6) Uani 1 1 d . . . . .
H3 H -0.103097 0.350041 0.322840 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1068(3) 0.4012(2) 0.26141(16) 0.0493(6) Uani 1 1 d . . . . .
C5 C 0.2584(3) 0.3792(2) 0.25161(15) 0.0463(5) Uani 1 1 d . . . . .
H5 H 0.331737 0.424473 0.215318 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3057(3) 0.29187(19) 0.29394(14) 0.0407(5) Uani 1 1 d . . . . .
H6 H 0.410755 0.277598 0.287062 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0572(4) 0.4955(3) 0.2137(2) 0.0721(8) Uani 1 1 d . . . . .
H7A H 0.124921 0.513454 0.164112 0.108 Uiso 1 1 calc R U . . .
H7B H 0.076647 0.567690 0.257533 0.108 Uiso 1 1 calc R U . . .
H7C H -0.061973 0.466689 0.188584 0.108 Uiso 1 1 calc R U . . .
C11 C 0.5236(2) 0.23858(15) 0.51621(12) 0.0247(3) Uani 1 1 d . . . . .
C12 C 0.5681(2) 0.35709(16) 0.50368(14) 0.0326(4) Uani 1 1 d . . . . .
H12 H 0.484313 0.393024 0.484073 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7351(2) 0.42267(17) 0.51985(16) 0.0399(5) Uani 1 1 d . . . . .
H13 H 0.766459 0.503763 0.510842 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8570(2) 0.37030(19) 0.54921(15) 0.0406(5) Uani 1 1 d . . . . .
H14 H 0.971668 0.415696 0.560893 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8117(2) 0.25207(18) 0.56150(15) 0.0373(4) Uani 1 1 d . . . . .
H15 H 0.895527 0.216402 0.581629 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6444(2) 0.18516(16) 0.54458(13) 0.0308(4) Uani 1 1 d . . . . .
H16 H 0.613293 0.103645 0.552402 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2506(2) 0.17821(14) 0.57658(11) 0.0248(3) Uani 1 1 d . . . . .
H21 H 0.136314 0.120559 0.559653 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3316(2) 0.15496(16) 0.66550(12) 0.0285(4) Uani 1 1 d . . . . .
C23 C 0.3879(2) 0.26976(17) 0.72994(12) 0.0310(4) Uani 1 1 d . . . . .
H23 H 0.512977 0.300993 0.735464 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3099(2) 0.35189(16) 0.68041(13) 0.0312(4) Uani 1 1 d . . . . .
C25 C 0.3442(3) 0.04969(19) 0.68028(15) 0.0390(4) Uani 1 1 d . . . . .
H25A H 0.391(3) 0.035(2) 0.7422(17) 0.047 Uiso 1 1 d . U . . .
H25B H 0.302(3) -0.019(2) 0.6301(17) 0.047 Uiso 1 1 d . U . . .
C31 C 0.4248(2) 0.36774(18) 0.89550(12) 0.0359(4) Uani 1 1 d . . . . .
C32 C 0.3374(2) 0.25934(18) 0.82540(12) 0.0338(4) Uani 1 1 d . . . . .
H32 H 0.370754 0.190477 0.846676 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1545(2) 0.24028(17) 0.83618(12) 0.0328(4) Uani 1 1 d . . . . .
C34 C 0.1447(2) 0.32140(17) 0.90982(12) 0.0333(4) Uani 1 1 d . . . . .
C35 C -0.0057(3) 0.32359(18) 0.93941(14) 0.0394(4) Uani 1 1 d . . . . .
H35 H -0.009718 0.377227 0.991017 0.047 Uiso 1 1 calc R U . . .
C36 C -0.1514(3) 0.24453(19) 0.89106(16) 0.0433(5) Uani 1 1 d . . . . .
H36 H -0.257088 0.244434 0.909651 0.052 Uiso 1 1 calc R U . . .
C37 C -0.1451(3) 0.1657(2) 0.81606(15) 0.0449(5) Uani 1 1 d . . . . .
H37 H -0.246316 0.113599 0.783090 0.054 Uiso 1 1 calc R U . . .
C38 C 0.0087(3) 0.16254(19) 0.78878(14) 0.0392(4) Uani 1 1 d . . . . .
H38 H 0.013105 0.107503 0.738170 0.047 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
S O2 1.4280(13) . ?
S O1 1.4307(13) . ?
S N1 1.6534(14) . ?
S C1 1.7592(18) . ?
O3 C24 1.360(2) . ?
O3 C21 1.456(2) . ?
O4 C24 1.196(2) . ?
O5 C31 1.230(2) . ?
N1 C21 1.443(2) . ?
N1 C11 1.444(2) . ?
N2 C31 1.359(3) . ?
N2 C34 1.409(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.385(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.378(3) . ?
C4 C7 1.509(3) . ?
C5 C6 1.389(3) . ?
C11 C16 1.383(2) . ?
C11 C12 1.386(2) . ?
C12 C13 1.381(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.388(3) . ?
C21 C22 1.510(2) . ?
C22 C25 1.316(3) . ?
C22 C23 1.503(3) . ?
C23 C24 1.520(3) . ?
C23 C32 1.528(3) . ?
C31 C32 1.520(3) . ?
C32 C33 1.509(3) . ?
C33 C38 1.379(3) . ?
C33 C34 1.399(3) . ?
C34 C35 1.378(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.388(3) . ?
C37 C38 1.394(3) . ?

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 S O1 120.56(8) . . ?
O2 S N1 105.82(8) . . ?
O1 S N1 105.59(7) . . ?
O2 S C1 108.04(8) . . ?
O1 S C1 107.59(9) . . ?
N1 S C1 108.81(8) . . ?
C24 O3 C21 111.85(13) . . ?
C21 N1 C11 118.71(13) . . ?
C21 N1 S 119.87(11) . . ?
C11 N1 S 119.08(11) . . ?
C31 N2 C34 111.57(16) . . ?
C2 C1 C6 120.95(18) . . ?
C2 C1 S 119.61(15) . . ?
C6 C1 S 119.44(15) . . ?
C1 C2 C3 119.0(2) . . ?
C2 C3 C4 121.0(2) . . ?
C5 C4 C3 118.89(19) . . ?
C5 C4 C7 120.0(2) . . ?
C3 C4 C7 121.1(2) . . ?
C4 C5 C6 121.0(2) . . ?
C1 C6 C5 119.1(2) . . ?
C16 C11 C12 120.74(16) . . ?
C16 C11 N1 118.40(15) . . ?
C12 C11 N1 120.82(15) . . ?
C13 C12 C11 119.64(17) . . ?
C12 C13 C14 120.05(18) . . ?
C15 C14 C13 120.03(18) . . ?
C14 C15 C16 120.33(18) . . ?
C11 C16 C15 119.20(17) . . ?
N1 C21 O3 110.81(13) . . ?
N1 C21 C22 112.26(14) . . ?
O3 C21 C22 105.20(13) . . ?
C25 C22 C23 128.45(18) . . ?
C25 C22 C21 123.45(18) . . ?
C23 C22 C21 108.10(14) . . ?
C22 C23 C24 103.27(14) . . ?
C22 C23 C32 114.24(16) . . ?
C24 C23 C32 112.76(15) . . ?
O4 C24 O3 121.67(18) . . ?
O4 C24 C23 127.67(18) . . ?
O3 C24 C23 110.66(15) . . ?
O5 C31 N2 126.19(18) . . ?
O5 C31 C32 125.75(17) . . ?
N2 C31 C32 108.04(16) . . ?
C33 C32 C31 102.82(15) . . ?
C33 C32 C23 117.97(15) . . ?
C31 C32 C23 113.94(16) . . ?
C38 C33 C34 119.35(18) . . ?
C38 C33 C32 132.56(18) . . ?
C34 C33 C32 108.09(16) . . ?
C35 C34 C33 122.27(19) . . ?
C35 C34 N2 128.63(18) . . ?
C33 C34 N2 109.10(17) . . ?
C34 C35 C36 117.63(19) . . ?
C37 C36 C35 121.0(2) . . ?
C36 C37 C38 120.5(2) . . ?
C33 C38 C37 119.18(19) . . ?

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
O2 S N1 C21 -161.00(12) . . . . ?
O1 S N1 C21 -32.13(14) . . . . ?
C1 S N1 C21 83.12(14) . . . . ?
O2 S N1 C11 36.61(14) . . . . ?
O1 S N1 C11 165.48(12) . . . . ?
C1 S N1 C11 -79.27(14) . . . . ?
O2 S C1 C2 158.74(16) . . . . ?
O1 S C1 C2 27.12(18) . . . . ?
N1 S C1 C2 -86.82(17) . . . . ?
O2 S C1 C6 -21.24(19) . . . . ?
O1 S C1 C6 -152.86(16) . . . . ?
N1 S C1 C6 93.20(17) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
S C1 C2 C3 -178.88(18) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C7 179.2(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C7 C4 C5 C6 -179.2(2) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
S C1 C6 C5 178.83(17) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C21 N1 C11 C16 95.97(19) . . . . ?
S N1 C11 C16 -101.44(17) . . . . ?
C21 N1 C11 C12 -81.8(2) . . . . ?
S N1 C11 C12 80.83(19) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
N1 C11 C12 C13 177.57(17) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
N1 C11 C16 C15 -177.01(16) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C11 N1 C21 O3 63.68(18) . . . . ?
S N1 C21 O3 -98.78(14) . . . . ?
C11 N1 C21 C22 -53.63(19) . . . . ?
S N1 C21 C22 143.92(13) . . . . ?
C24 O3 C21 N1 -116.01(15) . . . . ?
C24 O3 C21 C22 5.55(17) . . . . ?
N1 C21 C22 C25 -69.7(2) . . . . ?
O3 C21 C22 C25 169.66(17) . . . . ?
N1 C21 C22 C23 111.31(15) . . . . ?
O3 C21 C22 C23 -9.29(17) . . . . ?
C25 C22 C23 C24 -169.60(19) . . . . ?
C21 C22 C23 C24 9.29(18) . . . . ?
C25 C22 C23 C32 -46.8(3) . . . . ?
C21 C22 C23 C32 132.11(16) . . . . ?
C21 O3 C24 O4 -179.34(16) . . . . ?
C21 O3 C24 C23 0.38(19) . . . . ?
C22 C23 C24 O4 173.59(19) . . . . ?
C32 C23 C24 O4 49.8(3) . . . . ?
C22 C23 C24 O3 -6.12(19) . . . . ?
C32 C23 C24 O3 -129.93(16) . . . . ?
C34 N2 C31 O5 176.7(2) . . . . ?
C34 N2 C31 C32 -5.0(2) . . . . ?
O5 C31 C32 C33 -175.5(2) . . . . ?
N2 C31 C32 C33 6.2(2) . . . . ?
O5 C31 C32 C23 -46.7(3) . . . . ?
N2 C31 C32 C23 135.04(17) . . . . ?
C22 C23 C32 C33 -71.6(2) . . . . ?
C24 C23 C32 C33 45.9(2) . . . . ?
C22 C23 C32 C31 167.70(15) . . . . ?
C24 C23 C32 C31 -74.8(2) . . . . ?
C31 C32 C33 C38 174.5(2) . . . . ?
C23 C32 C33 C38 48.2(3) . . . . ?
C31 C32 C33 C34 -5.3(2) . . . . ?
C23 C32 C33 C34 -131.56(18) . . . . ?
C38 C33 C34 C35 2.6(3) . . . . ?
C32 C33 C34 C35 -177.53(18) . . . . ?
C38 C33 C34 N2 -177.20(18) . . . . ?
C32 C33 C34 N2 2.6(2) . . . . ?
C31 N2 C34 C35 -178.3(2) . . . . ?
C31 N2 C34 C33 1.6(2) . . . . ?
C33 C34 C35 C36 -2.5(3) . . . . ?
N2 C34 C35 C36 177.34(19) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C35 C36 C37 C38 1.4(3) . . . . ?
C34 C33 C38 C37 -0.7(3) . . . . ?
C32 C33 C38 C37 179.5(2) . . . . ?
C36 C37 C38 C33 -1.2(3) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.045




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, hexane'
####################################################################### 
# 
# 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_zhx026
_database_code_depnum_ccdc_archive 'CCDC 2052253'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2020-12-24 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H37 I N2 O7 S'
_chemical_formula_sum            'C35 H37 I N2 O7 S'
_chemical_formula_weight         756.62

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   26.3668(7)
_cell_length_b                   12.0985(3)
_cell_length_c                   22.1997(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.1690(10)
_cell_angle_gamma                90
_cell_volume                     6947.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    174(2)
_cell_measurement_reflns_used    9267
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      68.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    8.212
_shelx_estimated_absorpt_T_min   0.103
_shelx_estimated_absorpt_T_max   0.582
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1796
_exptl_absorpt_correction_T_max  0.7191
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      174(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76316
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.417
_diffrn_reflns_theta_max         68.379
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6388
_reflns_number_gt                6318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+11.8411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6388
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.35029(2) 0.38295(2) 0.61872(2) 0.04748(6) Uani 1 1 d . . . . .
S S 0.37867(2) 0.98420(4) 0.30992(2) 0.02876(10) Uani 1 1 d . . . . .
O1 O 0.42896(6) 1.00615(13) 0.34506(7) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.33670(6) 1.05757(11) 0.31221(7) 0.0379(3) Uani 1 1 d . . . . .
O3 O 0.19407(5) 0.74961(11) 0.35206(6) 0.0270(3) Uani 1 1 d . . . . .
O4 O 0.28907(5) 0.52042(12) 0.29727(6) 0.0336(3) Uani 1 1 d . . . . .
O5 O 0.34530(5) 0.48980(11) 0.38656(6) 0.0293(3) Uani 1 1 d . . . . .
O6 O 0.11947(6) 0.69054(14) 0.49796(7) 0.0435(4) Uani 1 1 d . . . . .
O7 O 0.11212(5) 0.74601(14) 0.39943(7) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.36068(6) 0.86097(13) 0.33331(7) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.18684(6) 0.67218(13) 0.44832(7) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.30738(7) 0.83598(15) 0.31405(8) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.287571 0.886785 0.286437 0.029 Uiso 1 1 calc R U . . .
C2 C 0.28215(7) 0.74926(15) 0.33042(8) 0.0223(3) Uani 1 1 d . . . . .
C3 C 0.22524(7) 0.74290(16) 0.30443(8) 0.0264(4) Uani 1 1 d . . . . .
H3A H 0.215501 0.804127 0.274863 0.032 Uiso 1 1 calc R U . . .
H3B H 0.217644 0.672444 0.281797 0.032 Uiso 1 1 calc R U . . .
C4 C 0.30304(6) 0.66111(14) 0.37675(8) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.336220 0.686788 0.402787 0.025 Uiso 1 1 calc R U . . .
C5 C 0.26272(7) 0.64562(14) 0.41625(8) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.21493(7) 0.69097(14) 0.40161(8) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.38378(7) 0.96353(15) 0.23304(9) 0.0280(4) Uani 1 1 d . . . . .
C12 C 0.43137(8) 0.9375(2) 0.21988(11) 0.0475(6) Uani 1 1 d . . . . .
H12 H 0.461065 0.934661 0.251850 0.057 Uiso 1 1 calc R U . . .
C13 C 0.43568(9) 0.9157(2) 0.15990(12) 0.0498(6) Uani 1 1 d . . . . .
H13 H 0.468571 0.898326 0.150934 0.060 Uiso 1 1 calc R U . . .
C14 C 0.39289(9) 0.91863(17) 0.11284(10) 0.0371(5) Uani 1 1 d . . . . .
C15 C 0.34513(8) 0.94283(17) 0.12736(10) 0.0349(4) Uani 1 1 d . . . . .
H15 H 0.315236 0.943383 0.095629 0.042 Uiso 1 1 calc R U . . .
C16 C 0.34013(7) 0.96604(16) 0.18674(9) 0.0302(4) Uani 1 1 d . . . . .
H16 H 0.307289 0.983484 0.195801 0.036 Uiso 1 1 calc R U . . .
C17 C 0.39824(12) 0.8963(2) 0.04768(12) 0.0540(7) Uani 1 1 d . . . . .
H17A H 0.423355 0.836737 0.047139 0.081 Uiso 1 1 calc R U . . .
H17B H 0.410203 0.963369 0.030004 0.081 Uiso 1 1 calc R U . . .
H17C H 0.364659 0.874139 0.023466 0.081 Uiso 1 1 calc R U . . .
C21 C 0.39944(7) 0.77491(16) 0.33754(8) 0.0255(4) Uani 1 1 d . . . . .
C22 C 0.39779(8) 0.70078(17) 0.28979(9) 0.0324(4) Uani 1 1 d . . . . .
H22 H 0.370058 0.703068 0.255377 0.039 Uiso 1 1 calc R U . . .
C23 C 0.43682(9) 0.62309(19) 0.29239(12) 0.0416(5) Uani 1 1 d . . . . .
H23 H 0.435948 0.572178 0.259626 0.050 Uiso 1 1 calc R U . . .
C24 C 0.47692(9) 0.6197(2) 0.34255(13) 0.0461(6) Uani 1 1 d . . . . .
H24 H 0.504033 0.567537 0.343896 0.055 Uiso 1 1 calc R U . . .
C25 C 0.47770(8) 0.6922(2) 0.39084(11) 0.0439(5) Uani 1 1 d . . . . .
H25 H 0.504948 0.688118 0.425709 0.053 Uiso 1 1 calc R U . . .
C26 C 0.43908(8) 0.77075(18) 0.38892(9) 0.0332(4) Uani 1 1 d . . . . .
H26 H 0.439707 0.820736 0.422059 0.040 Uiso 1 1 calc R U . . .
C31 C 0.31148(6) 0.54988(15) 0.34717(8) 0.0233(4) Uani 1 1 d . . . . .
C32 C 0.35330(9) 0.37059(17) 0.37548(11) 0.0370(5) Uani 1 1 d . . . . .
C33 C 0.37848(9) 0.35670(18) 0.31988(11) 0.0375(5) Uani 1 1 d . . . . .
H33A H 0.412281 0.393276 0.327611 0.056 Uiso 1 1 calc R U . . .
H33B H 0.356405 0.390025 0.283859 0.056 Uiso 1 1 calc R U . . .
H33C H 0.382984 0.277834 0.312317 0.056 Uiso 1 1 calc R U . . .
C34 C 0.30185(11) 0.30981(19) 0.36921(14) 0.0545(7) Uani 1 1 d . . . . .
H34A H 0.278402 0.334675 0.331903 0.082 Uiso 1 1 calc R U . . .
H34B H 0.286431 0.325612 0.405058 0.082 Uiso 1 1 calc R U . . .
H34C H 0.307668 0.230087 0.366653 0.082 Uiso 1 1 calc R U . . .
C35 C 0.39073(12) 0.3368(2) 0.43341(13) 0.0622(8) Uani 1 1 d . . . . .
H35A H 0.420667 0.386388 0.439957 0.093 Uiso 1 1 calc R U . . .
H35B H 0.402273 0.260687 0.429067 0.093 Uiso 1 1 calc R U . . .
H35C H 0.373408 0.341356 0.468606 0.093 Uiso 1 1 calc R U . . .
C36 C 0.13618(7) 0.70329(16) 0.45186(9) 0.0284(4) Uani 1 1 d . . . . .
C37 C 0.05741(8) 0.7822(2) 0.39175(11) 0.0411(5) Uani 1 1 d . . . . .
C38 C 0.04739(11) 0.8235(3) 0.32612(13) 0.0666(9) Uani 1 1 d . . . . .
H38A H 0.071105 0.884453 0.322442 0.100 Uiso 1 1 calc R U . . .
H38B H 0.011634 0.849719 0.314799 0.100 Uiso 1 1 calc R U . . .
H38C H 0.052945 0.763233 0.298651 0.100 Uiso 1 1 calc R U . . .
C39 C 0.02364(10) 0.6846(2) 0.40073(18) 0.0694(9) Uani 1 1 d . . . . .
H39A H 0.031532 0.661270 0.443818 0.104 Uiso 1 1 calc R U . . .
H39B H 0.030363 0.623238 0.374519 0.104 Uiso 1 1 calc R U . . .
H39C H -0.012822 0.706018 0.389671 0.104 Uiso 1 1 calc R U . . .
C40 C 0.05286(9) 0.8750(2) 0.43571(12) 0.0440(5) Uani 1 1 d . . . . .
H40A H 0.076360 0.935011 0.429785 0.066 Uiso 1 1 calc R U . . .
H40B H 0.062008 0.847689 0.477984 0.066 Uiso 1 1 calc R U . . .
H40C H 0.017236 0.902565 0.427927 0.066 Uiso 1 1 calc R U . . .
C41 C 0.26627(7) 0.59201(14) 0.47482(8) 0.0218(3) Uani 1 1 d . . . . .
C42 C 0.21892(7) 0.60905(14) 0.49417(8) 0.0235(4) Uani 1 1 d . . . . .
C43 C 0.20924(8) 0.56394(16) 0.54831(9) 0.0288(4) Uani 1 1 d . . . . .
H43 H 0.177170 0.576034 0.560718 0.035 Uiso 1 1 calc R U . . .
C44 C 0.24760(8) 0.50087(16) 0.58370(9) 0.0310(4) Uani 1 1 d . . . . .
H44 H 0.241964 0.468290 0.620779 0.037 Uiso 1 1 calc R U . . .
C45 C 0.29440(8) 0.48527(16) 0.56488(8) 0.0286(4) Uani 1 1 d . . . . .
C46 C 0.30497(7) 0.52970(15) 0.51126(8) 0.0251(4) Uani 1 1 d . . . . .
H46 H 0.337417 0.518193 0.499668 0.030 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
I C45 2.1096(18) . ?
S O1 1.4269(15) . ?
S O2 1.4273(15) . ?
S N1 1.6771(16) . ?
S C11 1.756(2) . ?
O3 C6 1.335(2) . ?
O3 C3 1.462(2) . ?
O4 C31 1.204(2) . ?
O5 C31 1.337(2) . ?
O5 C32 1.485(2) . ?
O6 C36 1.200(2) . ?
O7 C36 1.318(2) . ?
O7 C37 1.485(2) . ?
N1 C1 1.420(2) . ?
N1 C21 1.449(2) . ?
N2 C36 1.404(2) . ?
N2 C6 1.405(2) . ?
N2 C42 1.415(2) . ?
C1 C2 1.330(3) . ?
C2 C3 1.502(2) . ?
C2 C4 1.510(2) . ?
C4 C5 1.515(2) . ?
C4 C31 1.532(2) . ?
C5 C6 1.355(2) . ?
C5 C41 1.440(2) . ?
C11 C12 1.379(3) . ?
C11 C16 1.387(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.390(3) . ?
C14 C17 1.505(3) . ?
C15 C16 1.379(3) . ?
C21 C22 1.383(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.380(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.388(3) . ?
C32 C35 1.518(4) . ?
C32 C33 1.520(3) . ?
C32 C34 1.526(3) . ?
C37 C40 1.507(3) . ?
C37 C38 1.515(4) . ?
C37 C39 1.516(4) . ?
C41 C46 1.394(3) . ?
C41 C42 1.412(2) . ?
C42 C43 1.388(3) . ?
C43 C44 1.384(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.383(3) . ?

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 S O2 120.63(10) . . ?
O1 S N1 106.54(9) . . ?
O2 S N1 105.91(8) . . ?
O1 S C11 108.66(9) . . ?
O2 S C11 109.22(9) . . ?
N1 S C11 104.71(8) . . ?
C6 O3 C3 111.53(13) . . ?
C31 O5 C32 121.19(16) . . ?
C36 O7 C37 120.49(16) . . ?
C1 N1 C21 120.72(15) . . ?
C1 N1 S 114.76(12) . . ?
C21 N1 S 114.87(12) . . ?
C36 N2 C6 129.86(16) . . ?
C36 N2 C42 123.17(15) . . ?
C6 N2 C42 106.94(14) . . ?
C2 C1 N1 127.16(17) . . ?
C1 C2 C3 116.81(16) . . ?
C1 C2 C4 127.40(16) . . ?
C3 C2 C4 115.54(15) . . ?
O3 C3 C2 112.28(14) . . ?
C2 C4 C5 106.10(14) . . ?
C2 C4 C31 113.11(14) . . ?
C5 C4 C31 108.41(14) . . ?
C6 C5 C41 107.08(15) . . ?
C6 C5 C4 122.36(16) . . ?
C41 C5 C4 130.42(16) . . ?
O3 C6 C5 128.95(16) . . ?
O3 C6 N2 120.16(15) . . ?
C5 C6 N2 110.86(15) . . ?
C12 C11 C16 120.44(19) . . ?
C12 C11 S 118.86(16) . . ?
C16 C11 S 120.56(15) . . ?
C11 C12 C13 119.7(2) . . ?
C14 C13 C12 121.0(2) . . ?
C13 C14 C15 118.3(2) . . ?
C13 C14 C17 120.5(2) . . ?
C15 C14 C17 121.2(2) . . ?
C16 C15 C14 121.5(2) . . ?
C15 C16 C11 119.00(18) . . ?
C22 C21 C26 120.82(18) . . ?
C22 C21 N1 119.94(17) . . ?
C26 C21 N1 119.19(17) . . ?
C21 C22 C23 119.7(2) . . ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C25 120.1(2) . . ?
C24 C25 C26 120.7(2) . . ?
C25 C26 C21 118.7(2) . . ?
O4 C31 O5 125.96(17) . . ?
O4 C31 C4 124.63(16) . . ?
O5 C31 C4 109.33(15) . . ?
O5 C32 C35 102.20(19) . . ?
O5 C32 C33 109.90(17) . . ?
C35 C32 C33 110.10(19) . . ?
O5 C32 C34 109.33(17) . . ?
C35 C32 C34 111.6(2) . . ?
C33 C32 C34 113.2(2) . . ?
O6 C36 O7 127.57(18) . . ?
O6 C36 N2 121.57(18) . . ?
O7 C36 N2 110.86(16) . . ?
O7 C37 C40 110.04(18) . . ?
O7 C37 C38 101.09(18) . . ?
C40 C37 C38 110.8(2) . . ?
O7 C37 C39 109.72(19) . . ?
C40 C37 C39 111.9(2) . . ?
C38 C37 C39 112.7(2) . . ?
C46 C41 C42 119.57(16) . . ?
C46 C41 C5 132.81(16) . . ?
C42 C41 C5 107.60(15) . . ?
C43 C42 C41 121.86(17) . . ?
C43 C42 N2 130.59(17) . . ?
C41 C42 N2 107.50(15) . . ?
C44 C43 C42 118.14(18) . . ?
C43 C44 C45 119.87(17) . . ?
C46 C45 C44 123.00(17) . . ?
C46 C45 I 118.72(14) . . ?
C44 C45 I 118.21(14) . . ?
C45 C46 C41 117.55(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S N1 C1 166.24(13) . . . . ?
O2 S N1 C1 36.65(15) . . . . ?
C11 S N1 C1 -78.73(14) . . . . ?
O1 S N1 C21 -47.25(15) . . . . ?
O2 S N1 C21 -176.84(13) . . . . ?
C11 S N1 C21 67.78(15) . . . . ?
C21 N1 C1 C2 42.0(3) . . . . ?
S N1 C1 C2 -173.62(15) . . . . ?
N1 C1 C2 C3 178.83(17) . . . . ?
N1 C1 C2 C4 4.8(3) . . . . ?
C6 O3 C3 C2 -41.0(2) . . . . ?
C1 C2 C3 O3 -116.15(18) . . . . ?
C4 C2 C3 O3 58.6(2) . . . . ?
C1 C2 C4 C5 134.13(18) . . . . ?
C3 C2 C4 C5 -40.0(2) . . . . ?
C1 C2 C4 C31 -107.1(2) . . . . ?
C3 C2 C4 C31 78.76(19) . . . . ?
C2 C4 C5 C6 10.6(2) . . . . ?
C31 C4 C5 C6 -111.14(18) . . . . ?
C2 C4 C5 C41 -164.53(17) . . . . ?
C31 C4 C5 C41 73.7(2) . . . . ?
C3 O3 C6 C5 12.4(3) . . . . ?
C3 O3 C6 N2 -169.72(15) . . . . ?
C41 C5 C6 O3 179.36(17) . . . . ?
C4 C5 C6 O3 3.2(3) . . . . ?
C41 C5 C6 N2 1.3(2) . . . . ?
C4 C5 C6 N2 -174.83(15) . . . . ?
C36 N2 C6 O3 2.5(3) . . . . ?
C42 N2 C6 O3 -179.61(15) . . . . ?
C36 N2 C6 C5 -179.28(17) . . . . ?
C42 N2 C6 C5 -1.4(2) . . . . ?
O1 S C11 C12 19.2(2) . . . . ?
O2 S C11 C12 152.62(18) . . . . ?
N1 S C11 C12 -94.32(19) . . . . ?
O1 S C11 C16 -165.03(16) . . . . ?
O2 S C11 C16 -31.62(18) . . . . ?
N1 S C11 C16 81.43(17) . . . . ?
C16 C11 C12 C13 1.1(4) . . . . ?
S C11 C12 C13 176.9(2) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C12 C13 C14 C17 179.1(3) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C17 C14 C15 C16 -178.4(2) . . . . ?
C14 C15 C16 C11 -0.9(3) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
S C11 C16 C15 -176.09(15) . . . . ?
C1 N1 C21 C22 47.2(2) . . . . ?
S N1 C21 C22 -97.17(18) . . . . ?
C1 N1 C21 C26 -135.23(18) . . . . ?
S N1 C21 C26 80.43(19) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
N1 C21 C22 C23 175.90(18) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
N1 C21 C26 C25 -176.18(17) . . . . ?
C32 O5 C31 O4 -8.9(3) . . . . ?
C32 O5 C31 C4 167.98(15) . . . . ?
C2 C4 C31 O4 -24.3(2) . . . . ?
C5 C4 C31 O4 93.1(2) . . . . ?
C2 C4 C31 O5 158.80(14) . . . . ?
C5 C4 C31 O5 -83.82(17) . . . . ?
C31 O5 C32 C35 -175.50(18) . . . . ?
C31 O5 C32 C33 67.6(2) . . . . ?
C31 O5 C32 C34 -57.2(2) . . . . ?
C37 O7 C36 O6 -1.8(3) . . . . ?
C37 O7 C36 N2 178.35(17) . . . . ?
C6 N2 C36 O6 -172.31(19) . . . . ?
C42 N2 C36 O6 10.1(3) . . . . ?
C6 N2 C36 O7 7.6(3) . . . . ?
C42 N2 C36 O7 -170.04(16) . . . . ?
C36 O7 C37 C40 62.9(3) . . . . ?
C36 O7 C37 C38 -179.8(2) . . . . ?
C36 O7 C37 C39 -60.6(3) . . . . ?
C6 C5 C41 C46 177.64(19) . . . . ?
C4 C5 C41 C46 -6.6(3) . . . . ?
C6 C5 C41 C42 -0.7(2) . . . . ?
C4 C5 C41 C42 174.98(17) . . . . ?
C46 C41 C42 C43 -1.0(3) . . . . ?
C5 C41 C42 C43 177.61(17) . . . . ?
C46 C41 C42 N2 -178.72(15) . . . . ?
C5 C41 C42 N2 -0.08(19) . . . . ?
C36 N2 C42 C43 1.5(3) . . . . ?
C6 N2 C42 C43 -176.56(19) . . . . ?
C36 N2 C42 C41 178.94(16) . . . . ?
C6 N2 C42 C41 0.85(19) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
N2 C42 C43 C44 177.18(18) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 C46 -0.4(3) . . . . ?
C43 C44 C45 I -177.51(14) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
I C45 C46 C41 176.55(13) . . . . ?
C42 C41 C46 C45 1.2(3) . . . . ?
C5 C41 C46 C45 -177.02(18) . . . . ?

_refine_diff_density_max         0.908
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.048



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EA, PE'
