# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

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

data_211123_s3_lgg
_database_code_depnum_ccdc_archive 'CCDC 2123982'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Zheng'
;Southwest Jiaotong University
China
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 N3 O6 S'
_chemical_formula_sum            'C32 H33 N3 O6 S'
_chemical_formula_weight         587.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8721(6)
_cell_length_b                   10.9778(7)
_cell_length_c                   15.0003(10)
_cell_angle_alpha                111.083(6)
_cell_angle_beta                 96.959(5)
_cell_angle_gamma                94.009(5)
_cell_volume                     1494.30(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0350
_cell_measurement_theta_min      3.3270
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12221
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.947
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   79.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   71.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   80.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   49.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   57.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega  -30.00   36.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773   57.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega  -21.00   17.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000  120.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0450205000
_diffrn_orient_matrix_UB_12      -0.0591747000
_diffrn_orient_matrix_UB_13      -0.0137412000
_diffrn_orient_matrix_UB_21      -0.0165156000
_diffrn_orient_matrix_UB_22      0.0005626000
_diffrn_orient_matrix_UB_23      -0.0471946000
_diffrn_orient_matrix_UB_31      0.0549493000
_diffrn_orient_matrix_UB_32      -0.0369651000
_diffrn_orient_matrix_UB_33      -0.0147376000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4417
_reflns_number_total             6101
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.034
_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)+(0.0470P)²+0.3162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C22(H22A,H22B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C27(H27), C28(H28), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C)
;
_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 0.75005(5) 0.34842(5) 0.16669(4) 0.04472(15) Uani 1 1 d . . . . .
O1 O 0.45918(12) 0.53863(13) 0.26219(9) 0.0426(3) Uani 1 1 d . . . . .
O2 O 0.93405(13) 0.59576(15) 0.37647(10) 0.0534(4) Uani 1 1 d . . . . .
O3 O 0.78999(13) 0.60410(14) 0.48211(9) 0.0482(4) Uani 1 1 d . . . . .
O4 O 0.52700(13) 0.60600(14) 0.42165(9) 0.0485(4) Uani 1 1 d . . . . .
O5 O 0.82146(15) 0.31396(14) 0.24095(11) 0.0622(4) Uani 1 1 d . . . . .
O6 O 0.81197(15) 0.34729(15) 0.08551(11) 0.0621(4) Uani 1 1 d . . . . .
N1 N 0.11842(15) 0.68968(17) 0.27226(11) 0.0463(4) Uani 1 1 d . . . . .
H1 H 0.065726 0.630669 0.281119 0.056 Uiso 1 1 calc R . . . .
N2 N 0.38682(15) 0.49332(16) 0.10027(11) 0.0414(4) Uani 1 1 d . . . . .
N3 N 0.71737(14) 0.50223(14) 0.22082(10) 0.0370(4) Uani 1 1 d . . . . .
C1 C 0.16161(19) 0.8144(2) 0.33910(14) 0.0444(5) Uani 1 1 d . . . . .
C2 C 0.1307(2) 0.8766(2) 0.43174(15) 0.0559(6) Uani 1 1 d . . . . .
H2 H 0.070862 0.833910 0.457506 0.067 Uiso 1 1 calc R . . . .
C3 C 0.1913(2) 1.0030(2) 0.48377(17) 0.0632(6) Uani 1 1 d . . . . .
H3 H 0.171623 1.046859 0.545591 0.076 Uiso 1 1 calc R . . . .
C4 C 0.2810(3) 1.0660(2) 0.44571(19) 0.0715(7) Uani 1 1 d . . . . .
H4 H 0.322491 1.150944 0.482916 0.086 Uiso 1 1 calc R . . . .
C5 C 0.3099(3) 1.0053(2) 0.3538(2) 0.0717(7) Uani 1 1 d . . . . .
H5 H 0.370449 1.048932 0.329164 0.086 Uiso 1 1 calc R . . . .
C6 C 0.2483(2) 0.8779(2) 0.29761(16) 0.0506(5) Uani 1 1 d . . . . .
C7 C 0.2514(2) 0.7867(2) 0.20242(16) 0.0573(6) Uani 1 1 d . . . . .
H7 H 0.299548 0.802028 0.157154 0.069 Uiso 1 1 calc R . . . .
C8 C 0.17240(19) 0.6738(2) 0.18902(14) 0.0460(5) Uani 1 1 d . . . . .
C9 C 0.14711(19) 0.5461(2) 0.10500(14) 0.0517(5) Uani 1 1 d . . . . .
H9A H 0.152796 0.563039 0.046303 0.062 Uiso 1 1 calc R . . . .
H9B H 0.054498 0.505717 0.099965 0.062 Uiso 1 1 calc R . . . .
C10 C 0.24807(18) 0.4498(2) 0.11199(14) 0.0486(5) Uani 1 1 d . . . . .
H10A H 0.251875 0.441381 0.174417 0.058 Uiso 1 1 calc R . . . .
H10B H 0.215691 0.363905 0.062315 0.058 Uiso 1 1 calc R . . . .
C11 C 0.48305(18) 0.53065(18) 0.16992(13) 0.0361(4) Uani 1 1 d . . . . .
C12 C 0.63201(17) 0.56137(18) 0.16216(13) 0.0369(4) Uani 1 1 d . . . . .
H12 H 0.643661 0.518129 0.094400 0.044 Uiso 1 1 calc R . . . .
C13 C 0.69504(17) 0.54372(17) 0.31922(12) 0.0348(4) Uani 1 1 d . . . . .
C14 C 0.56579(18) 0.56335(18) 0.33579(13) 0.0368(4) Uani 1 1 d . . . . .
C15 C 0.68543(18) 0.70549(19) 0.19449(13) 0.0391(4) Uani 1 1 d . . . . .
C16 C 0.8135(2) 0.7383(2) 0.17438(16) 0.0532(5) Uani 1 1 d . . . . .
H16 H 0.862177 0.671797 0.140350 0.064 Uiso 1 1 calc R . . . .
C17 C 0.8697(2) 0.8676(3) 0.20395(19) 0.0678(7) Uani 1 1 d . . . . .
H17 H 0.956241 0.887719 0.190747 0.081 Uiso 1 1 calc R . . . .
C18 C 0.7980(3) 0.9665(2) 0.25282(18) 0.0698(7) Uani 1 1 d . . . . .
H18 H 0.835541 1.053892 0.272465 0.084 Uiso 1 1 calc R . . . .
C19 C 0.6707(3) 0.9361(2) 0.27268(17) 0.0671(7) Uani 1 1 d . . . . .
H19 H 0.621863 1.003294 0.305587 0.080 Uiso 1 1 calc R . . . .
C20 C 0.6141(2) 0.8057(2) 0.24394(15) 0.0515(5) Uani 1 1 d . . . . .
H20 H 0.528030 0.785955 0.258074 0.062 Uiso 1 1 calc R . . . .
C21 C 0.81873(19) 0.58342(17) 0.39394(14) 0.0378(4) Uani 1 1 d . . . . .
C22 C 0.9036(2) 0.6580(3) 0.56246(15) 0.0618(6) Uani 1 1 d . . . . .
H22A H 0.945767 0.741506 0.564130 0.074 Uiso 1 1 calc R . . . .
H22B H 0.972914 0.598123 0.554460 0.074 Uiso 1 1 calc R . . . .
C23 C 0.8496(3) 0.6768(3) 0.65300(18) 0.0929(10) Uani 1 1 d . . . . .
H23A H 0.820522 0.592586 0.654930 0.139 Uiso 1 1 calc GR . . . .
H23B H 0.772741 0.726312 0.656142 0.139 Uiso 1 1 calc GR . . . .
H23C H 0.920267 0.723671 0.707061 0.139 Uiso 1 1 calc GR . . . .
C24 C 0.4015(2) 0.6644(3) 0.43485(16) 0.0717(7) Uani 1 1 d . . . . .
H24A H 0.324336 0.602774 0.392806 0.086 Uiso 1 1 calc R . . . .
H24B H 0.405950 0.742516 0.418758 0.086 Uiso 1 1 calc R . . . .
C25 C 0.3834(2) 0.6996(2) 0.53722(16) 0.0635(6) Uani 1 1 d . . . . .
H25A H 0.371146 0.620954 0.550979 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.304017 0.745272 0.548683 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.463406 0.755265 0.578433 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.59108(19) 0.24898(18) 0.12352(13) 0.0406(4) Uani 1 1 d . . . . .
C27 C 0.5252(2) 0.2081(2) 0.18557(16) 0.0604(6) Uani 1 1 d . . . . .
H27 H 0.566947 0.228749 0.249075 0.073 Uiso 1 1 calc R . . . .
C28 C 0.3969(3) 0.1363(3) 0.15261(19) 0.0714(7) Uani 1 1 d . . . . .
H28 H 0.351790 0.110390 0.195014 0.086 Uiso 1 1 calc R . . . .
C29 C 0.3336(2) 0.1020(2) 0.05831(19) 0.0598(6) Uani 1 1 d . . . . .
C30 C 0.4022(2) 0.1429(2) -0.00221(17) 0.0602(6) Uani 1 1 d . . . . .
H30 H 0.361485 0.120373 -0.066155 0.072 Uiso 1 1 calc R . . . .
C31 C 0.5292(2) 0.2161(2) 0.02897(14) 0.0515(5) Uani 1 1 d . . . . .
H31 H 0.573249 0.243325 -0.013268 0.062 Uiso 1 1 calc R . . . .
C32 C 0.1922(3) 0.0245(3) 0.0242(2) 0.0992(10) Uani 1 1 d . . . . .
H32A H 0.124039 0.082811 0.043800 0.149 Uiso 1 1 calc GR . . . .
H32B H 0.185248 -0.041325 0.052157 0.149 Uiso 1 1 calc GR . . . .
H32C H 0.177499 -0.017102 -0.045052 0.149 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.4252(16) . ?
S1 O6 1.4239(15) . ?
S1 N3 1.6636(15) . ?
S1 C26 1.7548(19) . ?
O1 C11 1.405(2) . ?
O1 C14 1.365(2) . ?
O2 C21 1.208(2) . ?
O3 C21 1.329(2) . ?
O3 C22 1.459(2) . ?
O4 C14 1.317(2) . ?
O4 C24 1.437(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.374(3) . ?
N1 C8 1.375(2) . ?
N2 C10 1.471(2) . ?
N2 C11 1.249(2) . ?
N3 C12 1.488(2) . ?
N3 C13 1.430(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.402(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 C7 1.425(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(3) . ?
C8 C9 1.489(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.525(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(2) . ?
C12 H12 0.9800 . ?
C12 C15 1.512(3) . ?
C13 C14 1.346(2) . ?
C13 C21 1.476(2) . ?
C15 C16 1.387(3) . ?
C15 C20 1.380(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.470(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.479(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.377(3) . ?
C26 C31 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C29 C30 1.373(3) . ?
C29 C32 1.510(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(3) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O5 S1 N3 105.79(8) . . ?
O5 S1 C26 108.32(10) . . ?
O6 S1 O5 120.94(10) . . ?
O6 S1 N3 105.77(9) . . ?
O6 S1 C26 108.11(9) . . ?
N3 S1 C26 107.15(8) . . ?
C14 O1 C11 120.98(13) . . ?
C21 O3 C22 117.20(15) . . ?
C14 O4 C24 120.45(15) . . ?
C1 N1 H1 125.2 . . ?
C1 N1 C8 109.55(17) . . ?
C8 N1 H1 125.2 . . ?
C11 N2 C10 120.63(16) . . ?
C12 N3 S1 117.97(12) . . ?
C13 N3 S1 118.22(12) . . ?
C13 N3 C12 113.67(13) . . ?
N1 C1 C2 130.46(19) . . ?
N1 C1 C6 107.41(17) . . ?
C2 C1 C6 122.1(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 106.2(2) . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C7 135.7(2) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 C6 108.44(19) . . ?
C8 C7 H7 125.8 . . ?
N1 C8 C9 121.49(19) . . ?
C7 C8 N1 108.34(18) . . ?
C7 C8 C9 130.09(19) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.59(16) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N2 C10 C9 111.67(18) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 C12 114.92(15) . . ?
N2 C11 O1 120.59(16) . . ?
N2 C11 C12 124.37(16) . . ?
N3 C12 C11 107.73(15) . . ?
N3 C12 H12 108.1 . . ?
N3 C12 C15 108.63(14) . . ?
C11 C12 H12 108.1 . . ?
C15 C12 C11 116.08(15) . . ?
C15 C12 H12 108.1 . . ?
N3 C13 C21 116.69(15) . . ?
C14 C13 N3 116.87(15) . . ?
C14 C13 C21 125.50(16) . . ?
O4 C14 O1 112.70(14) . . ?
O4 C14 C13 125.35(16) . . ?
C13 C14 O1 121.95(16) . . ?
C16 C15 C12 118.18(17) . . ?
C20 C15 C12 123.32(17) . . ?
C20 C15 C16 118.49(19) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.1(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C21 O3 123.62(17) . . ?
O2 C21 C13 123.33(17) . . ?
O3 C21 C13 113.05(15) . . ?
O3 C22 H22A 110.0 . . ?
O3 C22 H22B 110.0 . . ?
O3 C22 C23 108.52(18) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 110.0 . . ?
O4 C24 H24B 110.0 . . ?
O4 C24 C25 108.28(19) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 S1 119.65(15) . . ?
C27 C26 C31 119.89(19) . . ?
C31 C26 S1 120.41(16) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C32 120.7(2) . . ?
C30 C29 C28 117.8(2) . . ?
C30 C29 C32 121.6(2) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(2) . . ?
C31 C30 H30 119.1 . . ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.5(2) . . ?
C30 C31 H31 120.3 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 N3 C12 C11 89.54(15) . . . . ?
S1 N3 C12 C15 -143.96(13) . . . . ?
S1 N3 C13 C14 -109.07(17) . . . . ?
S1 N3 C13 C21 81.42(18) . . . . ?
S1 C26 C27 C28 176.34(18) . . . . ?
S1 C26 C31 C30 -177.25(17) . . . . ?
O1 C11 C12 N3 39.5(2) . . . . ?
O1 C11 C12 C15 -82.5(2) . . . . ?
O5 S1 N3 C12 -174.75(13) . . . . ?
O5 S1 N3 C13 -31.53(15) . . . . ?
O5 S1 C26 C27 32.02(19) . . . . ?
O5 S1 C26 C31 -150.65(16) . . . . ?
O6 S1 N3 C12 55.83(14) . . . . ?
O6 S1 N3 C13 -160.95(13) . . . . ?
O6 S1 C26 C27 164.71(17) . . . . ?
O6 S1 C26 C31 -17.95(19) . . . . ?
N1 C1 C2 C3 179.0(2) . . . . ?
N1 C1 C6 C5 -177.4(2) . . . . ?
N1 C1 C6 C7 1.6(2) . . . . ?
N1 C8 C9 C10 -85.6(2) . . . . ?
N2 C11 C12 N3 -136.52(18) . . . . ?
N2 C11 C12 C15 101.5(2) . . . . ?
N3 S1 C26 C27 -81.69(18) . . . . ?
N3 S1 C26 C31 95.64(17) . . . . ?
N3 C12 C15 C16 68.7(2) . . . . ?
N3 C12 C15 C20 -110.41(19) . . . . ?
N3 C13 C14 O1 3.2(3) . . . . ?
N3 C13 C14 O4 -177.42(16) . . . . ?
N3 C13 C21 O2 8.3(3) . . . . ?
N3 C13 C21 O3 -171.75(15) . . . . ?
C1 N1 C8 C7 0.8(2) . . . . ?
C1 N1 C8 C9 177.71(17) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C6 C7 C8 -1.1(2) . . . . ?
C2 C1 C6 C5 3.2(3) . . . . ?
C2 C1 C6 C7 -177.78(19) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C4 C5 C6 C7 179.2(2) . . . . ?
C5 C6 C7 C8 177.6(3) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C6 C7 C8 N1 0.2(2) . . . . ?
C6 C7 C8 C9 -176.3(2) . . . . ?
C7 C8 C9 C10 90.5(3) . . . . ?
C8 N1 C1 C2 177.8(2) . . . . ?
C8 N1 C1 C6 -1.5(2) . . . . ?
C8 C9 C10 N2 -70.0(2) . . . . ?
C10 N2 C11 O1 -3.5(3) . . . . ?
C10 N2 C11 C12 172.27(17) . . . . ?
C11 O1 C14 O4 160.95(15) . . . . ?
C11 O1 C14 C13 -19.6(3) . . . . ?
C11 N2 C10 C9 111.2(2) . . . . ?
C11 C12 C15 C16 -169.73(17) . . . . ?
C11 C12 C15 C20 11.1(3) . . . . ?
C12 N3 C13 C14 35.7(2) . . . . ?
C12 N3 C13 C21 -133.84(16) . . . . ?
C12 C15 C16 C17 -178.35(18) . . . . ?
C12 C15 C20 C19 179.04(19) . . . . ?
C13 N3 C12 C11 -55.29(19) . . . . ?
C13 N3 C12 C15 71.21(18) . . . . ?
C14 O1 C11 N2 171.76(17) . . . . ?
C14 O1 C11 C12 -4.4(2) . . . . ?
C14 O4 C24 C25 178.66(18) . . . . ?
C14 C13 C21 O2 -160.23(19) . . . . ?
C14 C13 C21 O3 19.8(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C20 C15 C16 C17 0.9(3) . . . . ?
C21 O3 C22 C23 178.4(2) . . . . ?
C21 C13 C14 O1 171.71(16) . . . . ?
C21 C13 C14 O4 -9.0(3) . . . . ?
C22 O3 C21 O2 6.8(3) . . . . ?
C22 O3 C21 C13 -173.23(17) . . . . ?
C24 O4 C14 O1 -21.4(3) . . . . ?
C24 O4 C14 C13 159.2(2) . . . . ?
C26 S1 N3 C12 -59.34(14) . . . . ?
C26 S1 N3 C13 83.88(14) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C27 C26 C31 C30 0.1(3) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C27 C28 C29 C32 -179.3(2) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C26 0.6(3) . . . . ?
C31 C26 C27 C28 -1.0(3) . . . . ?
C32 C29 C30 C31 178.3(2) . . . . ?

_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_220628_s1_lgg_3
_database_code_depnum_ccdc_archive 'CCDC 2183357'
loop_
_audit_author_name
_audit_author_address
'Jianfeng Zheng'
;Southwest Jiaotong University
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2022-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H33 N3 O6 S'
_chemical_formula_sum            'C32 H33 N3 O6 S'
_chemical_formula_weight         587.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2530(7)
_cell_length_b                   28.894(2)
_cell_length_c                   13.2728(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.124(9)
_cell_angle_gamma                90
_cell_volume                     3024.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0520
_cell_measurement_theta_min      3.3120
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15399
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.966
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   23.00   0.5000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   38.00   0.5000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211    0.0000  150.0000 166

#__ type_ start__ end____ width___ exp.time_
  3 omega   51.00   81.00   0.5000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       17.5086   57.0000  -30.0000 60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0007669000
_diffrn_orient_matrix_UB_12      0.0193052000
_diffrn_orient_matrix_UB_13      0.0330952000
_diffrn_orient_matrix_UB_21      0.0022286000
_diffrn_orient_matrix_UB_22      -0.0151265000
_diffrn_orient_matrix_UB_23      0.0424137000
_diffrn_orient_matrix_UB_31      0.0898277000
_diffrn_orient_matrix_UB_32      0.0002056000
_diffrn_orient_matrix_UB_33      0.0151209000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3390
_reflns_number_total             6177
_reflns_odcompleteness_completeness 89.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.061
_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)+(0.0905P)²+0.3272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C32A)
3. Others
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C29(H29A,H29B), C31(H31A,H31B), C31(H31C,H31D)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C32A(H32D,H32E,
 H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.07167(10) 0.54531(3) 0.30273(8) 0.0584(3) Uani 1 1 d . . . . .
O1 O 0.4664(3) 0.53733(8) 0.21591(18) 0.0556(6) Uani 1 1 d . . . . .
N1 N 0.2438(3) 0.57674(9) 0.3084(2) 0.0479(7) Uani 1 1 d . . . . .
C1 C 0.4863(4) 0.52656(12) 0.3235(3) 0.0475(8) Uani 1 1 d . . . . .
O2 O 0.3932(3) 0.58560(10) 0.0786(2) 0.0698(8) Uani 1 1 d . . . . .
N2 N 0.5645(3) 0.49082(10) 0.3613(2) 0.0514(7) Uani 1 1 d . . . . .
C2 C 0.4095(4) 0.56089(11) 0.3795(3) 0.0453(8) Uani 1 1 d . . . . .
H2 H 0.390282 0.545929 0.441213 0.054 Uiso 1 1 calc R . . . .
O3 O -0.0614(3) 0.56667(10) 0.2225(2) 0.0783(9) Uani 1 1 d . . . . .
N3 N 0.8051(4) 0.35565(13) 0.1280(3) 0.0773(10) Uani 1 1 d . . . . .
H3 H 0.817025 0.354442 0.065840 0.093 Uiso 1 1 calc R . . . .
C3 C 0.2563(4) 0.59415(12) 0.2104(3) 0.0523(9) Uani 1 1 d . . . . .
O4 O 0.0624(3) 0.54227(10) 0.4087(2) 0.0769(8) Uani 1 1 d . . . . .
C4 C 0.3678(4) 0.57378(12) 0.1686(3) 0.0524(9) Uani 1 1 d . . . . .
O5 O 0.1381(4) 0.65102(11) 0.0789(2) 0.0892(10) Uani 1 1 d . . . . .
C5 C 0.6342(5) 0.46141(12) 0.2942(3) 0.0578(9) Uani 1 1 d . . . . .
H5A H 0.729553 0.477049 0.280493 0.069 Uiso 1 1 calc R . . . .
H5B H 0.548435 0.456624 0.227183 0.069 Uiso 1 1 calc R . . . .
O6 O 0.1289(3) 0.66161(9) 0.2433(2) 0.0707(8) Uani 1 1 d . . . . .
C6 C 0.6912(5) 0.41552(12) 0.3441(3) 0.0559(9) Uani 1 1 d . . . . .
H6A H 0.599112 0.401370 0.364539 0.067 Uiso 1 1 calc R . . . .
H6B H 0.784971 0.420191 0.407438 0.067 Uiso 1 1 calc R . . . .
C7 C 0.7463(4) 0.38320(13) 0.2715(3) 0.0533(9) Uani 1 1 d . . . . .
C8 C 0.7981(4) 0.33668(12) 0.2904(3) 0.0548(9) Uani 1 1 d . . . . .
C9 C 0.8198(5) 0.30613(13) 0.3754(4) 0.0663(11) Uani 1 1 d . . . . .
H9 H 0.795845 0.315896 0.436203 0.080 Uiso 1 1 calc R . . . .
C10 C 0.8760(6) 0.26201(14) 0.3692(5) 0.0862(15) Uani 1 1 d . . . . .
H10 H 0.889581 0.241756 0.425496 0.103 Uiso 1 1 calc R . . . .
C11 C 0.9133(6) 0.24729(16) 0.2771(5) 0.0936(17) Uani 1 1 d . . . . .
H11 H 0.951913 0.217254 0.273804 0.112 Uiso 1 1 calc R . . . .
C12 C 0.8942(6) 0.27582(18) 0.1932(5) 0.0903(15) Uani 1 1 d . . . . .
H12 H 0.920187 0.265634 0.133347 0.108 Uiso 1 1 calc R . . . .
C13 C 0.8351(5) 0.32048(15) 0.1983(4) 0.0685(11) Uani 1 1 d . . . . .
C14 C 0.7530(5) 0.39320(15) 0.1717(3) 0.0647(10) Uani 1 1 d . . . . .
H14 H 0.725689 0.421730 0.138615 0.078 Uiso 1 1 calc R . . . .
C15 C 0.5220(4) 0.60296(11) 0.4158(3) 0.0482(8) Uani 1 1 d . . . . .
C16 C 0.4580(4) 0.64160(12) 0.4511(3) 0.0541(9) Uani 1 1 d . . . . .
H16 H 0.344497 0.642158 0.449301 0.065 Uiso 1 1 calc R . . . .
C17 C 0.5588(6) 0.67956(13) 0.4890(3) 0.0728(12) Uani 1 1 d . . . . .
H17 H 0.515094 0.705096 0.514793 0.087 Uiso 1 1 calc R . . . .
C18 C 0.7260(6) 0.67908(16) 0.4881(4) 0.0832(14) Uani 1 1 d . . . . .
H18 H 0.794442 0.704778 0.511861 0.100 Uiso 1 1 calc R . . . .
C19 C 0.7910(5) 0.64135(16) 0.4527(4) 0.0805(13) Uani 1 1 d . . . . .
H19 H 0.903800 0.641322 0.452934 0.097 Uiso 1 1 calc R . . . .
C20 C 0.6912(4) 0.60317(14) 0.4164(3) 0.0637(10) Uani 1 1 d . . . . .
H20 H 0.736596 0.577491 0.392255 0.076 Uiso 1 1 calc R . . . .
C21 C 0.1057(4) 0.49014(12) 0.2607(3) 0.0565(9) Uani 1 1 d . . . . .
C22 C 0.0878(5) 0.48174(13) 0.1540(3) 0.0671(11) Uani 1 1 d . . . . .
H22 H 0.047601 0.505061 0.104651 0.080 Uiso 1 1 calc R . . . .
C23 C 0.1288(6) 0.43966(15) 0.1219(4) 0.0782(12) Uani 1 1 d . . . . .
H23 H 0.115259 0.434685 0.050616 0.094 Uiso 1 1 calc R . . . .
C24 C 0.1902(5) 0.40417(14) 0.1931(4) 0.0731(12) Uani 1 1 d . . . . .
C25 C 0.2041(5) 0.41227(15) 0.2981(4) 0.0748(12) Uani 1 1 d . . . . .
H25 H 0.240359 0.388577 0.347034 0.090 Uiso 1 1 calc R . . . .
C26 C 0.1653(5) 0.45471(14) 0.3311(3) 0.0700(11) Uani 1 1 d . . . . .
H26 H 0.179440 0.459633 0.402422 0.084 Uiso 1 1 calc R . . . .
C27 C 0.2415(7) 0.35813(15) 0.1589(5) 0.0990(16) Uani 1 1 d . . . . .
H27A H 0.178366 0.352441 0.086788 0.148 Uiso 1 1 calc GR . . . .
H27B H 0.218340 0.334101 0.202698 0.148 Uiso 1 1 calc GR . . . .
H27C H 0.360509 0.358499 0.165543 0.148 Uiso 1 1 calc GR . . . .
C28 C 0.1683(5) 0.63779(13) 0.1690(3) 0.0612(10) Uani 1 1 d . . . . .
C29 C 0.0515(7) 0.70668(16) 0.2140(4) 0.0997(17) Uani 1 1 d . . . . .
H29A H 0.106162 0.722338 0.168124 0.120 Uiso 1 1 calc R . . . .
H29B H -0.067609 0.702905 0.175866 0.120 Uiso 1 1 calc R . . . .
C30 C 0.0680(8) 0.73344(17) 0.3050(5) 0.128(2) Uani 1 1 d . . . . .
H30A H 0.019898 0.763521 0.285090 0.192 Uiso 1 1 calc GR . . . .
H30B H 0.185913 0.736560 0.343297 0.192 Uiso 1 1 calc GR . . . .
H30C H 0.009611 0.718485 0.348788 0.192 Uiso 1 1 calc GR . . . .
C31 C 0.5629(5) 0.58474(15) 0.0687(4) 0.0731(11) Uani 1 1 d . . . . .
H31A H 0.561065 0.579292 -0.003787 0.088 Uiso 0.651(7) 1 calc R . P A 1
H31B H 0.631059 0.560997 0.113213 0.088 Uiso 0.651(7) 1 calc R . P A 1
H31C H 0.647935 0.589745 0.135899 0.088 Uiso 0.349(7) 1 calc R . P A 2
H31D H 0.577343 0.607366 0.017980 0.088 Uiso 0.349(7) 1 calc R . P A 2
C32 C 0.6294(11) 0.6321(3) 0.1044(7) 0.109(2) Uani 0.651(7) 1 d . . P A 1
H32A H 0.557179 0.654932 0.061025 0.164 Uiso 0.651(7) 1 calc GR . P A 1
H32B H 0.742172 0.635166 0.098712 0.164 Uiso 0.651(7) 1 calc GR . P A 1
H32C H 0.631474 0.636430 0.176505 0.164 Uiso 0.651(7) 1 calc GR . P A 1
C32A C 0.568(2) 0.5323(5) 0.0267(13) 0.109(2) Uani 0.349(7) 1 d . . P A 2
H32D H 0.558967 0.510889 0.080153 0.164 Uiso 0.349(7) 1 calc GR . P A 2
H32E H 0.672576 0.527215 0.010789 0.164 Uiso 0.349(7) 1 calc GR . P A 2
H32F H 0.474584 0.527644 -0.035823 0.164 Uiso 0.349(7) 1 calc GR . P A 2


_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 N1 1.669(3) . ?
S1 O3 1.425(3) . ?
S1 O4 1.434(3) . ?
S1 C21 1.739(4) . ?
O1 C1 1.422(4) . ?
O1 C4 1.366(4) . ?
N1 C2 1.487(4) . ?
N1 C3 1.426(4) . ?
C1 N2 1.243(4) . ?
C1 C2 1.489(4) . ?
O2 C4 1.317(4) . ?
O2 C31 1.445(4) . ?
N2 C5 1.465(4) . ?
C2 H2 0.9800 . ?
C2 C15 1.519(4) . ?
N3 H3 0.8600 . ?
N3 C13 1.352(5) . ?
N3 C14 1.358(5) . ?
C3 C4 1.343(5) . ?
C3 C28 1.478(5) . ?
O5 C28 1.210(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.495(5) . ?
O6 C28 1.320(4) . ?
O6 C29 1.452(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.504(5) . ?
C7 C8 1.410(5) . ?
C7 C14 1.373(5) . ?
C8 C9 1.401(5) . ?
C8 C13 1.424(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.411(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(5) . ?
C15 C20 1.394(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(5) . ?
C21 C26 1.376(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(6) . ?
C24 C25 1.385(6) . ?
C24 C27 1.506(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(6) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.407(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 C32 1.497(8) . ?
C31 C32A 1.620(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 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
N1 S1 C21 107.30(15) . . ?
O3 S1 N1 104.86(16) . . ?
O3 S1 O4 120.48(17) . . ?
O3 S1 C21 108.60(17) . . ?
O4 S1 N1 106.25(15) . . ?
O4 S1 C21 108.60(18) . . ?
C4 O1 C1 120.5(3) . . ?
C2 N1 S1 118.2(2) . . ?
C3 N1 S1 116.1(2) . . ?
C3 N1 C2 112.8(2) . . ?
O1 C1 C2 114.5(3) . . ?
N2 C1 O1 118.7(3) . . ?
N2 C1 C2 126.8(3) . . ?
C4 O2 C31 119.7(3) . . ?
C1 N2 C5 119.1(3) . . ?
N1 C2 C1 109.6(3) . . ?
N1 C2 H2 108.7 . . ?
N1 C2 C15 108.5(2) . . ?
C1 C2 H2 108.7 . . ?
C1 C2 C15 112.4(3) . . ?
C15 C2 H2 108.7 . . ?
C13 N3 H3 125.6 . . ?
C13 N3 C14 108.8(3) . . ?
C14 N3 H3 125.6 . . ?
N1 C3 C28 118.7(3) . . ?
C4 C3 N1 117.7(3) . . ?
C4 C3 C28 122.8(3) . . ?
O2 C4 O1 112.6(3) . . ?
O2 C4 C3 125.0(3) . . ?
C3 C4 O1 122.4(3) . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
N2 C5 C6 112.0(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C28 O6 C29 117.0(3) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.5(3) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C8 C7 C6 127.6(3) . . ?
C14 C7 C6 126.3(3) . . ?
C14 C7 C8 106.0(3) . . ?
C7 C8 C13 106.9(4) . . ?
C9 C8 C7 134.8(4) . . ?
C9 C8 C13 118.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(5) . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C8 107.7(3) . . ?
N3 C13 C12 131.3(5) . . ?
C12 C13 C8 121.0(5) . . ?
N3 C14 C7 110.6(4) . . ?
N3 C14 H14 124.7 . . ?
C7 C14 H14 124.7 . . ?
C16 C15 C2 119.9(3) . . ?
C16 C15 C20 118.6(3) . . ?
C20 C15 C2 121.5(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 S1 120.3(3) . . ?
C26 C21 S1 121.5(3) . . ?
C26 C21 C22 117.9(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C27 121.8(5) . . ?
C25 C24 C23 117.8(4) . . ?
C25 C24 C27 120.3(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 C3 125.0(4) . . ?
O5 C28 O6 123.3(3) . . ?
O6 C28 C3 111.7(3) . . ?
O6 C29 H29A 109.7 . . ?
O6 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 O6 109.8(4) . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 H31A 111.1 . . ?
O2 C31 H31B 111.1 . . ?
O2 C31 H31C 111.8 . . ?
O2 C31 H31D 111.8 . . ?
O2 C31 C32 103.3(5) . . ?
O2 C31 C32A 99.8(6) . . ?
H31A C31 H31B 109.1 . . ?
H31C C31 H31D 109.5 . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C32A C31 H31C 111.8 . . ?
C32A C31 H31D 111.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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 C2 C1 85.7(3) . . . . ?
S1 N1 C2 C15 -151.1(2) . . . . ?
S1 N1 C3 C4 -105.8(3) . . . . ?
S1 N1 C3 C28 84.0(4) . . . . ?
S1 C21 C22 C23 174.1(3) . . . . ?
S1 C21 C26 C25 -175.0(3) . . . . ?
O1 C1 N2 C5 0.5(5) . . . . ?
O1 C1 C2 N1 40.0(4) . . . . ?
O1 C1 C2 C15 -80.7(3) . . . . ?
N1 S1 C21 C22 -77.7(3) . . . . ?
N1 S1 C21 C26 96.3(3) . . . . ?
N1 C2 C15 C16 46.5(4) . . . . ?
N1 C2 C15 C20 -134.7(3) . . . . ?
N1 C3 C4 O1 0.6(5) . . . . ?
N1 C3 C4 O2 179.5(3) . . . . ?
N1 C3 C28 O5 -163.3(4) . . . . ?
N1 C3 C28 O6 18.0(5) . . . . ?
C1 O1 C4 O2 165.3(3) . . . . ?
C1 O1 C4 C3 -15.7(5) . . . . ?
C1 N2 C5 C6 -168.0(3) . . . . ?
C1 C2 C15 C16 167.9(3) . . . . ?
C1 C2 C15 C20 -13.3(4) . . . . ?
N2 C1 C2 N1 -140.6(3) . . . . ?
N2 C1 C2 C15 98.7(4) . . . . ?
N2 C5 C6 C7 174.1(3) . . . . ?
C2 N1 C3 C4 35.2(4) . . . . ?
C2 N1 C3 C28 -135.0(3) . . . . ?
C2 C1 N2 C5 -178.9(3) . . . . ?
C2 C15 C16 C17 177.1(3) . . . . ?
C2 C15 C20 C19 -178.1(3) . . . . ?
O3 S1 N1 C2 -175.1(2) . . . . ?
O3 S1 N1 C3 -36.3(3) . . . . ?
O3 S1 C21 C22 35.1(3) . . . . ?
O3 S1 C21 C26 -150.8(3) . . . . ?
C3 N1 C2 C1 -54.3(4) . . . . ?
C3 N1 C2 C15 68.8(3) . . . . ?
O4 S1 N1 C2 56.3(3) . . . . ?
O4 S1 N1 C3 -164.9(2) . . . . ?
O4 S1 C21 C22 167.8(3) . . . . ?
O4 S1 C21 C26 -18.1(4) . . . . ?
C4 O1 C1 N2 173.7(3) . . . . ?
C4 O1 C1 C2 -6.8(4) . . . . ?
C4 O2 C31 C32 -88.4(5) . . . . ?
C4 O2 C31 C32A 90.8(7) . . . . ?
C4 C3 C28 O5 27.0(6) . . . . ?
C4 C3 C28 O6 -151.7(3) . . . . ?
C5 C6 C7 C8 -176.1(3) . . . . ?
C5 C6 C7 C14 2.5(5) . . . . ?
C6 C7 C8 C9 -1.6(6) . . . . ?
C6 C7 C8 C13 179.1(3) . . . . ?
C6 C7 C14 N3 -178.7(3) . . . . ?
C7 C8 C9 C10 -178.9(4) . . . . ?
C7 C8 C13 N3 -0.5(4) . . . . ?
C7 C8 C13 C12 178.3(4) . . . . ?
C8 C7 C14 N3 0.2(4) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C8 C13 N3 -180.0(3) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C11 C12 C13 N3 179.8(4) . . . . ?
C11 C12 C13 C8 1.2(6) . . . . ?
C13 N3 C14 C7 -0.6(4) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C14 N3 C13 C8 0.7(4) . . . . ?
C14 N3 C13 C12 -178.0(4) . . . . ?
C14 C7 C8 C9 179.5(4) . . . . ?
C14 C7 C8 C13 0.2(4) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
C16 C15 C20 C19 0.6(5) . . . . ?
C16 C17 C18 C19 -1.5(7) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C20 C15 C16 C17 -1.7(5) . . . . ?
C21 S1 N1 C2 -59.7(3) . . . . ?
C21 S1 N1 C3 79.1(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C21 C26 C25 -0.8(6) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C22 C23 C24 C27 -177.9(4) . . . . ?
C23 C24 C25 C26 -2.8(6) . . . . ?
C24 C25 C26 C21 2.3(6) . . . . ?
C26 C21 C22 C23 -0.1(6) . . . . ?
C27 C24 C25 C26 177.0(4) . . . . ?
C28 C3 C4 O1 170.4(3) . . . . ?
C28 C3 C4 O2 -10.7(6) . . . . ?
C28 O6 C29 C30 -160.8(5) . . . . ?
C29 O6 C28 C3 176.2(4) . . . . ?
C29 O6 C28 O5 -2.5(6) . . . . ?
C31 O2 C4 O1 -38.9(5) . . . . ?
C31 O2 C4 C3 142.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
