# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20190529THZA
_database_code_depnum_ccdc_archive 'CCDC 2088313'
loop_
_audit_author_name
_audit_author_address
tianhengzhi
;Fudan University
China
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H54 N6 O16 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1131.17

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   23.1540(14)
_cell_length_b                   10.2807(6)
_cell_length_c                   24.2524(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.897(2)
_cell_angle_gamma                90
_cell_volume                     5356.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      3.3321
_cell_measurement_theta_max      72.4809
_cell_measurement_temperature    197.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368

_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      197.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'cu k\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'd8 venture'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            74191
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         72.47
_diffrn_reflns_theta_full        72.47
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             10542
_reflns_number_gt                10234
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0878
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         10542
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+2.6342P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.72924(2) 0.56537(3) 0.27185(2) 0.01760(7) Uani d . . . 1 . .
S S2 0.27292(2) 0.67551(3) 0.23901(2) 0.01600(7) Uani d . . . 1 . .
O O1 0.55938(4) 1.11413(9) 0.07751(4) 0.0279(2) Uani d . . . 1 . .
O O2 0.73741(4) 0.42806(9) 0.28070(4) 0.02371(19) Uani d . . . 1 . .
O O3 0.77362(4) 0.64310(9) 0.25886(4) 0.02373(19) Uani d . . . 1 . .
O O4 0.69723(4) 0.63050(8) 0.10829(4) 0.01831(17) Uani d . . . 1 . .
O O5 0.63282(4) 0.96530(10) 0.12141(5) 0.0346(2) Uani d . . . 1 . .
O O6 0.58337(4) 0.70355(10) 0.01946(4) 0.0262(2) Uani d . . . 1 . .
N N6 0.42394(5) 0.38726(10) 0.30945(5) 0.0221(2) Uani d . . . 1 . .
O O7 0.52313(5) 0.89452(11) 0.19176(5) 0.0371(2) Uani d . . . 1 . .
N N7 0.57474(5) 0.84653(11) 0.20404(5) 0.0224(2) Uani d . . . 1 . .
O O8 0.29606(4) 0.60036(8) 0.40005(4) 0.01778(17) Uani d . . . 1 . .
O O9 0.40364(4) 0.50888(9) 0.49117(4) 0.02475(19) Uani d . . . 1 . .
O O10 0.36198(4) 0.25844(9) 0.38489(4) 0.0294(2) Uani d . . . 1 . .
O O11 0.43669(4) 0.11074(9) 0.42771(4) 0.0279(2) Uani d . . . 1 . .
O O12 0.37931(5) 0.36125(10) 0.26448(4) 0.0333(2) Uani d . . . 1 . .
O O13 0.47526(5) 0.33682(11) 0.32289(5) 0.0398(3) Uani d . . . 1 . .
O O14 0.26602(4) 0.81345(8) 0.23139(4) 0.02219(18) Uani d . . . 1 . .
O O15 0.22661(4) 0.59816(9) 0.24903(4) 0.02175(18) Uani d . . . 1 . .
N N1 0.66305(5) 0.58134(10) 0.21353(4) 0.0182(2) Uani d . . . 1 . .
N N2 0.64398(4) 0.66837(10) 0.11737(4) 0.0165(2) Uani d . . . 1 . .
N N4 0.33745(4) 0.65537(9) 0.29920(4) 0.0170(2) Uani d . . . 1 . .
N N5 0.35034(4) 0.56122(9) 0.39330(4) 0.01572(19) Uani d . . . 1 . .
C C1 0.57678(9) 1.34195(16) 0.07171(9) 0.0545(5) Uani d . . . 1 . .
H H16 0.556176 1.338475 0.028353 0.082 Uiso calc U . R 1 . .
H H15 0.608181 1.411097 0.082707 0.082 Uiso calc U . R 1 . .
H H1 0.545837 1.359926 0.089383 0.082 Uiso calc U . R 1 . .
O O16 0.62055(5) 0.87767(11) 0.24645(5) 0.0389(3) Uani d . . . 1 . .
C C2 0.60751(7) 1.21443(14) 0.09410(7) 0.0357(3) Uani d . . . 1 . .
H H14 0.638699 1.195086 0.076295 0.043 Uiso calc U . R 1 . .
H H17 0.629011 1.217361 0.137835 0.043 Uiso calc U . R 1 . .
C C3 0.57922(6) 0.99338(12) 0.09443(5) 0.0205(2) Uani d . . . 1 . .
C C4 0.52652(6) 0.89728(12) 0.07508(5) 0.0209(2) Uani d . . . 1 . .
H H12 0.508191 0.895091 0.031113 0.025 Uiso calc U . R 1 . .
H H13 0.493815 0.927374 0.089214 0.025 Uiso calc U . R 1 . .
C C5 0.54615(5) 0.75912(11) 0.09825(5) 0.0170(2) Uani d . . . 1 . .
H H18 0.50825 0.702728 0.083621 0.02 Uiso calc U . R 1 . .
C C6 0.57985(5) 0.73356(11) 0.16569(5) 0.0170(2) Uani d . . . 1 . .
C C7 0.64871(5) 0.70003(11) 0.17706(5) 0.0156(2) Uani d . . . 1 . .
H H19 0.678076 0.773266 0.19524 0.019 Uiso calc U . R 1 . .
C C8 0.71590(5) 0.63278(12) 0.33286(5) 0.0197(2) Uani d . . . 1 . .
C C9 0.68923(6) 0.55676(12) 0.36466(6) 0.0224(3) Uani d . . . 1 . .
H H4 0.680217 0.467599 0.354964 0.027 Uiso calc U . R 1 . .
C C10 0.67598(6) 0.61295(14) 0.41075(6) 0.0266(3) Uani d . . . 1 . .
H H26 0.657841 0.561537 0.432596 0.032 Uiso calc U . R 1 . .
C C11 0.68895(7) 0.74374(14) 0.42533(6) 0.0292(3) Uani d . . . 1 . .
C C12 0.67223(9) 0.80547(18) 0.47392(7) 0.0428(4) Uani d . . . 1 . .
H H3 0.708511 0.803591 0.511318 0.064 Uiso calc U . R 1 . .
H H27 0.637935 0.75704 0.478683 0.064 Uiso calc U . R 1 . .
H H2 0.659412 0.895815 0.463272 0.064 Uiso calc U . R 1 . .
C C13 0.60638(6) 0.52714(12) 0.21308(5) 0.0200(2) Uani d . . . 1 . .
C C14 0.55721(6) 0.61226(12) 0.18664(5) 0.0199(2) Uani d . . . 1 . .
C C15 0.72901(6) 0.74585(12) 0.09835(6) 0.0212(2) Uani d . . . 1 . .
H H11 0.733355 0.811776 0.129399 0.025 Uiso calc U . R 1 . .
H H10 0.704788 0.784511 0.059111 0.025 Uiso calc U . R 1 . .
C C16 0.79197(6) 0.70439(12) 0.10067(6) 0.0204(2) Uani d . . . 1 . .
C C17 0.83297(6) 0.63942(13) 0.15021(6) 0.0247(3) Uani d . . . 1 . .
H H5 0.820823 0.619874 0.182631 0.03 Uiso calc U . R 1 . .
C C18 0.89149(6) 0.60317(14) 0.15236(7) 0.0309(3) Uani d . . . 1 . .
H H6 0.918941 0.557385 0.185934 0.037 Uiso calc U . R 1 . .
C C19 0.91006(7) 0.63331(15) 0.10592(8) 0.0363(3) Uani d . . . 1 . .
H H9 0.95017 0.608354 0.107563 0.044 Uiso calc U . R 1 . .
C C20 0.87004(7) 0.69993(17) 0.05706(8) 0.0394(4) Uani d . . . 1 . .
H H7 0.882965 0.722061 0.025401 0.047 Uiso calc U . R 1 . .
C C21 0.81085(7) 0.73464(14) 0.05417(7) 0.0303(3) Uani d . . . 1 . .
H H8 0.78328 0.779197 0.020243 0.036 Uiso calc U . R 1 . .
C C22 0.59219(5) 0.70734(11) 0.07182(5) 0.0175(2) Uani d . . . 1 . .
C C24 0.49696(6) 0.57900(14) 0.17977(6) 0.0275(3) Uani d . . . 1 . .
H H20 0.463406 0.637299 0.16148 0.033 Uiso calc U . R 1 . .
C C25 0.48677(7) 0.45820(16) 0.20030(7) 0.0344(3) Uani d . . . 1 . .
H H23 0.445875 0.433493 0.196339 0.041 Uiso calc U . R 1 . .
C C26 0.53610(7) 0.37372(15) 0.22652(6) 0.0338(3) Uani d . . . 1 . .
H H22 0.52829 0.291864 0.240547 0.041 Uiso calc U . R 1 . .
C C27 0.59673(6) 0.40525(13) 0.23290(6) 0.0272(3) Uani d . . . 1 . .
H H21 0.630113 0.345948 0.25009 0.033 Uiso calc U . R 1 . .
C C28 0.73014(6) 0.76301(13) 0.34721(6) 0.0251(3) Uani d . . . 1 . .
H H24 0.74857 0.814214 0.32554 0.03 Uiso calc U . R 1 . .
C C29 0.71696(7) 0.81691(13) 0.39374(6) 0.0296(3) Uani d . . . 1 . .
H H25 0.727234 0.905331 0.404237 0.036 Uiso calc U . R 1 . .
C C30 0.33523(9) 0.45553(19) 0.03692(7) 0.0483(4) Uani d . . . 1 . .
H H30 0.336402 0.360376 0.039547 0.072 Uiso calc U . R 1 . .
H H31 0.376262 0.488152 0.040563 0.072 Uiso calc U . R 1 . .
H H28 0.304161 0.48215 -0.001493 0.072 Uiso calc U . R 1 . .
C C31 0.31811(6) 0.51069(15) 0.08631(6) 0.0293(3) Uani d . . . 1 . .
C C32 0.28943(7) 0.43358(14) 0.11587(6) 0.0296(3) Uani d . . . 1 . .
H H54 0.279715 0.345627 0.104021 0.035 Uiso calc U . R 1 . .
C C33 0.27474(6) 0.48290(12) 0.16240(6) 0.0235(3) Uani d . . . 1 . .
H H32 0.255452 0.429432 0.18252 0.028 Uiso calc U . R 1 . .
C C34 0.28889(5) 0.61224(12) 0.17891(5) 0.0181(2) Uani d . . . 1 . .
C C35 0.34893(5) 0.53441(11) 0.33402(5) 0.0150(2) Uani d . . . 1 . .
H H53 0.319442 0.462967 0.313485 0.018 Uiso calc U . R 1 . .
C C36 0.25930(6) 0.48556(12) 0.40133(7) 0.0251(3) Uani d . . . 1 . .
H H35 0.280454 0.434771 0.438041 0.03 Uiso calc U . R 1 . .
H H36 0.253711 0.429088 0.366646 0.03 Uiso calc U . R 1 . .
C C37 0.19758(6) 0.53381(12) 0.39949(6) 0.0219(2) Uani d . . . 1 . .
C C38 0.15634(6) 0.59067(14) 0.34811(7) 0.0288(3) Uani d . . . 1 . .
H H37 0.166968 0.597361 0.313975 0.035 Uiso calc U . R 1 . .
C C39 0.09956(7) 0.63790(16) 0.34639(8) 0.0397(4) Uani d . . . 1 . .
H H38 0.071394 0.676641 0.311015 0.048 Uiso calc U . R 1 . .
C C40 0.08380(7) 0.62887(15) 0.39575(9) 0.0430(4) Uani d . . . 1 . .
H H29 0.045102 0.662347 0.394543 0.052 Uiso calc U . R 1 . .
C C41 0.31700(6) 0.69191(12) 0.14983(5) 0.0211(2) Uani d . . . 1 . .
H H34 0.326358 0.780065 0.161473 0.025 Uiso calc U . R 1 . .
C C42 0.33112(6) 0.64032(14) 0.10353(6) 0.0267(3) Uani d . . . 1 . .
H H33 0.349991 0.694194 0.083163 0.032 Uiso calc U . R 1 . .
C C43 0.12447(8) 0.57091(16) 0.44708(8) 0.0399(4) Uani d . . . 1 . .
H H39 0.113494 0.563855 0.481 0.048 Uiso calc U . R 1 . .
C C44 0.18127(7) 0.52310(15) 0.44903(6) 0.0307(3) Uani d . . . 1 . .
H H40 0.209043 0.483021 0.484225 0.037 Uiso calc U . R 1 . .
C C45 0.39912(5) 0.51366(11) 0.43958(5) 0.0172(2) Uani d . . . 1 . .
C C46 0.44802(5) 0.46750(11) 0.41581(5) 0.0173(2) Uani d . . . 1 . .
H H48 0.485477 0.524373 0.433366 0.021 Uiso calc U . R 1 . .
C C47 0.46741(6) 0.32830(12) 0.43665(6) 0.0213(2) Uani d . . . 1 . .
H H41 0.501836 0.302243 0.424118 0.026 Uiso calc U . R 1 . .
H H42 0.483411 0.32615 0.480617 0.026 Uiso calc U . R 1 . .
C C48 0.41548(6) 0.23113(12) 0.41287(5) 0.0202(2) Uani d . . . 1 . .
C C49 0.39057(7) 0.00725(13) 0.40996(7) 0.0302(3) Uani d . . . 1 . .
H H47 0.369974 0.003822 0.366138 0.036 Uiso calc U . R 1 . .
H H46 0.358434 0.021613 0.427135 0.036 Uiso calc U . R 1 . .
C C50 0.42556(8) -0.11726(14) 0.43340(7) 0.0355(3) Uani d . . . 1 . .
H H45 0.455562 -0.132478 0.414334 0.053 Uiso calc U . R 1 . .
H H44 0.396129 -0.189985 0.424609 0.053 Uiso calc U . R 1 . .
H H43 0.447722 -0.110228 0.476481 0.053 Uiso calc U . R 1 . .
C C51 0.41803(5) 0.49824(11) 0.34836(5) 0.0168(2) Uani d . . . 1 . .
C C53 0.44346(6) 0.61946(12) 0.33028(5) 0.0201(2) Uani d . . . 1 . .
C C54 0.50497(6) 0.65064(14) 0.34037(6) 0.0278(3) Uani d . . . 1 . .
H H49 0.537651 0.59128 0.359946 0.033 Uiso calc U . R 1 . .
C C55 0.51743(7) 0.77083(16) 0.32108(7) 0.0340(3) Uani d . . . 1 . .
H H50 0.559075 0.794032 0.327133 0.041 Uiso calc U . R 1 . .
C C56 0.46936(7) 0.85713(14) 0.29304(6) 0.0314(3) Uani d . . . 1 . .
H H51 0.478854 0.938682 0.280029 0.038 Uiso calc U . R 1 . .
C C57 0.40771(6) 0.82798(13) 0.28337(6) 0.0253(3) Uani d . . . 1 . .
H H52 0.375189 0.888332 0.264736 0.03 Uiso calc U . R 1 . .
C C58 0.39566(5) 0.70658(12) 0.30216(5) 0.0189(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . 1.4266(9) ?
S1 O2 . 1.4298(9) ?
S1 N1 . 1.6611(10) ?
S1 C8 . 1.7625(13) ?
S2 O15 . 1.4267(9) ?
S2 O14 . 1.4313(9) ?
S2 N4 . 1.6671(10) ?
S2 C34 . 1.7568(12) ?
O1 C3 . 1.3341(15) ?
O1 C2 . 1.4604(16) ?
O4 N2 . 1.3867(12) ?
O4 C15 . 1.4622(14) ?
O5 C3 . 1.2025(16) ?
O6 C22 . 1.2093(15) ?
N6 O12 . 1.2199(15) ?
N6 O13 . 1.2242(14) ?
N6 C51 . 1.5190(15) ?
O7 N7 . 1.2225(14) ?
N7 O16 . 1.2131(15) ?
N7 C6 . 1.5198(15) ?
O8 N5 . 1.3864(12) ?
O8 C36 . 1.4621(14) ?
O9 C45 . 1.2171(15) ?
O10 C48 . 1.2028(15) ?
O11 C48 . 1.3307(15) ?
O11 C49 . 1.4543(16) ?
N1 C13 . 1.4219(15) ?
N1 C7 . 1.4706(14) ?
N2 C22 . 1.3530(15) ?
N2 C7 . 1.4476(14) ?
N4 C58 . 1.4237(15) ?
N4 C35 . 1.4707(14) ?
N5 C45 . 1.3522(15) ?
N5 C35 . 1.4524(14) ?
C1 C2 . 1.494(2) ?
C1 H16 . 0.98 ?
C1 H15 . 0.98 ?
C1 H1 . 0.98 ?
C2 H14 . 0.99 ?
C2 H17 . 0.99 ?
C3 C4 . 1.5027(17) ?
C4 C5 . 1.5328(16) ?
C4 H12 . 0.99 ?
C4 H13 . 0.99 ?
C5 C22 . 1.5298(16) ?
C5 C6 . 1.5495(15) ?
C5 H18 . 1.0 ?
C6 C14 . 1.5121(16) ?
C6 C7 . 1.5521(15) ?
C7 H19 . 1.0 ?
C8 C28 . 1.3917(18) ?
C8 C9 . 1.3935(18) ?
C9 C10 . 1.3903(19) ?
C9 H4 . 0.95 ?
C10 C11 . 1.394(2) ?
C10 H26 . 0.95 ?
C11 C29 . 1.394(2) ?
C11 C12 . 1.510(2) ?
C12 H3 . 0.98 ?
C12 H27 . 0.98 ?
C12 H2 . 0.98 ?
C13 C14 . 1.3887(17) ?
C13 C27 . 1.3897(18) ?
C14 C24 . 1.3847(17) ?
C15 C16 . 1.4994(17) ?
C15 H11 . 0.99 ?
C15 H10 . 0.99 ?
C16 C21 . 1.3883(19) ?
C16 C17 . 1.3930(18) ?
C17 C18 . 1.3873(19) ?
C17 H5 . 0.95 ?
C18 C19 . 1.382(2) ?
C18 H6 . 0.95 ?
C19 C20 . 1.383(2) ?
C19 H9 . 0.95 ?
C20 C21 . 1.392(2) ?
C20 H7 . 0.95 ?
C21 H8 . 0.95 ?
C24 C25 . 1.391(2) ?
C24 H20 . 0.95 ?
C25 C26 . 1.386(2) ?
C25 H23 . 0.95 ?
C26 C27 . 1.392(2) ?
C26 H22 . 0.95 ?
C27 H21 . 0.95 ?
C28 C29 . 1.390(2) ?
C28 H24 . 0.95 ?
C29 H25 . 0.95 ?
C30 C31 . 1.5059(19) ?
C30 H30 . 0.98 ?
C30 H31 . 0.98 ?
C30 H28 . 0.98 ?
C31 C32 . 1.392(2) ?
C31 C42 . 1.396(2) ?
C32 C33 . 1.3900(19) ?
C32 H54 . 0.95 ?
C33 C34 . 1.3920(17) ?
C33 H32 . 0.95 ?
C34 C41 . 1.3908(18) ?
C35 C51 . 1.5504(15) ?
C35 H53 . 1.0 ?
C36 C37 . 1.4975(17) ?
C36 H35 . 0.99 ?
C36 H36 . 0.99 ?
C37 C38 . 1.385(2) ?
C37 C44 . 1.3916(19) ?
C38 C39 . 1.388(2) ?
C38 H37 . 0.95 ?
C39 C40 . 1.379(3) ?
C39 H38 . 0.95 ?
C40 C43 . 1.385(3) ?
C40 H29 . 0.95 ?
C41 C42 . 1.3867(18) ?
C41 H34 . 0.95 ?
C42 H33 . 0.95 ?
C43 C44 . 1.388(2) ?
C43 H39 . 0.95 ?
C44 H40 . 0.95 ?
C45 C46 . 1.5251(16) ?
C46 C47 . 1.5283(16) ?
C46 C51 . 1.5526(16) ?
C46 H48 . 1.0 ?
C47 C48 . 1.5030(17) ?
C47 H41 . 0.99 ?
C47 H42 . 0.99 ?
C49 C50 . 1.508(2) ?
C49 H47 . 0.99 ?
C49 H46 . 0.99 ?
C50 H45 . 0.98 ?
C50 H44 . 0.98 ?
C50 H43 . 0.98 ?
C51 C53 . 1.5115(16) ?
C53 C58 . 1.3889(18) ?
C53 C54 . 1.3896(17) ?
C54 C55 . 1.389(2) ?
C54 H49 . 0.95 ?
C55 C56 . 1.387(2) ?
C55 H50 . 0.95 ?
C56 C57 . 1.3902(19) ?
C56 H51 . 0.95 ?
C57 C58 . 1.3921(17) ?
C57 H52 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O2 . . 121.35(6) ?
O3 S1 N1 . . 105.58(5) ?
O2 S1 N1 . . 104.70(5) ?
O3 S1 C8 . . 109.35(6) ?
O2 S1 C8 . . 108.48(6) ?
N1 S1 C8 . . 106.33(5) ?
O15 S2 O14 . . 121.29(5) ?
O15 S2 N4 . . 105.47(5) ?
O14 S2 N4 . . 104.87(5) ?
O15 S2 C34 . . 109.82(6) ?
O14 S2 C34 . . 107.92(5) ?
N4 S2 C34 . . 106.46(5) ?
C3 O1 C2 . . 115.62(10) ?
N2 O4 C15 . . 109.29(8) ?
O12 N6 O13 . . 124.03(11) ?
O12 N6 C51 . . 118.53(10) ?
O13 N6 C51 . . 117.14(10) ?
O16 N7 O7 . . 124.48(11) ?
O16 N7 C6 . . 118.53(10) ?
O7 N7 C6 . . 116.83(10) ?
N5 O8 C36 . . 109.19(8) ?
C48 O11 C49 . . 116.38(10) ?
C13 N1 C7 . . 108.65(9) ?
C13 N1 S1 . . 121.57(8) ?
C7 N1 S1 . . 121.58(8) ?
C22 N2 O4 . . 121.56(9) ?
C22 N2 C7 . . 117.60(9) ?
O4 N2 C7 . . 118.81(9) ?
C58 N4 C35 . . 108.58(9) ?
C58 N4 S2 . . 121.39(8) ?
C35 N4 S2 . . 121.26(8) ?
C45 N5 O8 . . 121.35(9) ?
C45 N5 C35 . . 117.16(9) ?
O8 N5 C35 . . 119.03(9) ?
C2 C1 H16 . . 109.5 ?
C2 C1 H15 . . 109.5 ?
H16 C1 H15 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H16 C1 H1 . . 109.5 ?
H15 C1 H1 . . 109.5 ?
O1 C2 C1 . . 107.97(12) ?
O1 C2 H14 . . 110.1 ?
C1 C2 H14 . . 110.1 ?
O1 C2 H17 . . 110.1 ?
C1 C2 H17 . . 110.1 ?
H14 C2 H17 . . 108.4 ?
O5 C3 O1 . . 123.91(12) ?
O5 C3 C4 . . 124.41(11) ?
O1 C3 C4 . . 111.67(10) ?
C3 C4 C5 . . 113.54(10) ?
C3 C4 H12 . . 108.9 ?
C5 C4 H12 . . 108.9 ?
C3 C4 H13 . . 108.9 ?
C5 C4 H13 . . 108.9 ?
H12 C4 H13 . . 107.7 ?
C22 C5 C4 . . 109.06(10) ?
C22 C5 C6 . . 103.18(9) ?
C4 C5 C6 . . 120.53(10) ?
C22 C5 H18 . . 107.8 ?
C4 C5 H18 . . 107.8 ?
C6 C5 H18 . . 107.8 ?
C14 C6 N7 . . 107.98(9) ?
C14 C6 C5 . . 113.16(10) ?
N7 C6 C5 . . 113.13(9) ?
C14 C6 C7 . . 102.65(9) ?
N7 C6 C7 . . 111.73(9) ?
C5 C6 C7 . . 107.74(9) ?
N2 C7 N1 . . 109.32(9) ?
N2 C7 C6 . . 100.53(9) ?
N1 C7 C6 . . 106.12(9) ?
N2 C7 H19 . . 113.3 ?
N1 C7 H19 . . 113.3 ?
C6 C7 H19 . . 113.3 ?
C28 C8 C9 . . 120.92(12) ?
C28 C8 S1 . . 119.26(10) ?
C9 C8 S1 . . 119.78(10) ?
C10 C9 C8 . . 119.21(12) ?
C10 C9 H4 . . 120.4 ?
C8 C9 H4 . . 120.4 ?
C9 C10 C11 . . 120.88(13) ?
C9 C10 H26 . . 119.6 ?
C11 C10 H26 . . 119.6 ?
C29 C11 C10 . . 118.77(13) ?
C29 C11 C12 . . 120.60(14) ?
C10 C11 C12 . . 120.62(14) ?
C11 C12 H3 . . 109.5 ?
C11 C12 H27 . . 109.5 ?
H3 C12 H27 . . 109.5 ?
C11 C12 H2 . . 109.5 ?
H3 C12 H2 . . 109.5 ?
H27 C12 H2 . . 109.5 ?
C14 C13 C27 . . 121.21(12) ?
C14 C13 N1 . . 110.60(10) ?
C27 C13 N1 . . 128.14(12) ?
C24 C14 C13 . . 121.03(12) ?
C24 C14 C6 . . 128.54(12) ?
C13 C14 C6 . . 110.35(10) ?
O4 C15 C16 . . 107.77(9) ?
O4 C15 H11 . . 110.2 ?
C16 C15 H11 . . 110.2 ?
O4 C15 H10 . . 110.2 ?
C16 C15 H10 . . 110.2 ?
H11 C15 H10 . . 108.5 ?
C21 C16 C17 . . 119.23(12) ?
C21 C16 C15 . . 120.14(12) ?
C17 C16 C15 . . 120.59(11) ?
C18 C17 C16 . . 120.21(12) ?
C18 C17 H5 . . 119.9 ?
C16 C17 H5 . . 119.9 ?
C19 C18 C17 . . 120.36(14) ?
C19 C18 H6 . . 119.8 ?
C17 C18 H6 . . 119.8 ?
C18 C19 C20 . . 119.77(13) ?
C18 C19 H9 . . 120.1 ?
C20 C19 H9 . . 120.1 ?
C19 C20 C21 . . 120.16(14) ?
C19 C20 H7 . . 119.9 ?
C21 C20 H7 . . 119.9 ?
C16 C21 C20 . . 120.25(14) ?
C16 C21 H8 . . 119.9 ?
C20 C21 H8 . . 119.9 ?
O6 C22 N2 . . 126.79(11) ?
O6 C22 C5 . . 125.45(11) ?
N2 C22 C5 . . 107.75(10) ?
C14 C24 C25 . . 118.38(13) ?
C14 C24 H20 . . 120.8 ?
C25 C24 H20 . . 120.8 ?
C26 C25 C24 . . 120.20(13) ?
C26 C25 H23 . . 119.9 ?
C24 C25 H23 . . 119.9 ?
C25 C26 C27 . . 121.96(13) ?
C25 C26 H22 . . 119.0 ?
C27 C26 H22 . . 119.0 ?
C13 C27 C26 . . 117.19(13) ?
C13 C27 H21 . . 121.4 ?
C26 C27 H21 . . 121.4 ?
C29 C28 C8 . . 118.90(13) ?
C29 C28 H24 . . 120.5 ?
C8 C28 H24 . . 120.5 ?
C28 C29 C11 . . 121.27(13) ?
C28 C29 H25 . . 119.4 ?
C11 C29 H25 . . 119.4 ?
C31 C30 H30 . . 109.5 ?
C31 C30 H31 . . 109.5 ?
H30 C30 H31 . . 109.5 ?
C31 C30 H28 . . 109.5 ?
H30 C30 H28 . . 109.5 ?
H31 C30 H28 . . 109.5 ?
C32 C31 C42 . . 118.74(12) ?
C32 C31 C30 . . 120.85(14) ?
C42 C31 C30 . . 120.41(14) ?
C33 C32 C31 . . 121.22(13) ?
C33 C32 H54 . . 119.4 ?
C31 C32 H54 . . 119.4 ?
C32 C33 C34 . . 118.65(12) ?
C32 C33 H32 . . 120.7 ?
C34 C33 H32 . . 120.7 ?
C41 C34 C33 . . 121.40(11) ?
C41 C34 S2 . . 119.06(9) ?
C33 C34 S2 . . 119.51(10) ?
N5 C35 N4 . . 109.91(9) ?
N5 C35 C51 . . 100.54(9) ?
N4 C35 C51 . . 106.39(9) ?
N5 C35 H53 . . 113.0 ?
N4 C35 H53 . . 113.0 ?
C51 C35 H53 . . 113.0 ?
O8 C36 C37 . . 106.77(10) ?
O8 C36 H35 . . 110.4 ?
C37 C36 H35 . . 110.4 ?
O8 C36 H36 . . 110.4 ?
C37 C36 H36 . . 110.4 ?
H35 C36 H36 . . 108.6 ?
C38 C37 C44 . . 119.48(12) ?
C38 C37 C36 . . 119.77(12) ?
C44 C37 C36 . . 120.75(12) ?
C37 C38 C39 . . 120.15(14) ?
C37 C38 H37 . . 119.9 ?
C39 C38 H37 . . 119.9 ?
C40 C39 C38 . . 120.33(15) ?
C40 C39 H38 . . 119.8 ?
C38 C39 H38 . . 119.8 ?
C39 C40 C43 . . 119.88(14) ?
C39 C40 H29 . . 120.1 ?
C43 C40 H29 . . 120.1 ?
C42 C41 C34 . . 118.79(12) ?
C42 C41 H34 . . 120.6 ?
C34 C41 H34 . . 120.6 ?
C41 C42 C31 . . 121.18(13) ?
C41 C42 H33 . . 119.4 ?
C31 C42 H33 . . 119.4 ?
C40 C43 C44 . . 120.07(14) ?
C40 C43 H39 . . 120.0 ?
C44 C43 H39 . . 120.0 ?
C43 C44 C37 . . 120.08(14) ?
C43 C44 H40 . . 120.0 ?
C37 C44 H40 . . 120.0 ?
O9 C45 N5 . . 126.36(11) ?
O9 C45 C46 . . 125.77(11) ?
N5 C45 C46 . . 107.87(10) ?
C45 C46 C47 . . 109.54(10) ?
C45 C46 C51 . . 103.38(9) ?
C47 C46 C51 . . 119.98(10) ?
C45 C46 H48 . . 107.8 ?
C47 C46 H48 . . 107.8 ?
C51 C46 H48 . . 107.8 ?
C48 C47 C46 . . 113.65(10) ?
C48 C47 H41 . . 108.8 ?
C46 C47 H41 . . 108.8 ?
C48 C47 H42 . . 108.8 ?
C46 C47 H42 . . 108.8 ?
H41 C47 H42 . . 107.7 ?
O10 C48 O11 . . 124.62(12) ?
O10 C48 C47 . . 124.72(11) ?
O11 C48 C47 . . 110.66(10) ?
O11 C49 C50 . . 106.11(11) ?
O11 C49 H47 . . 110.5 ?
C50 C49 H47 . . 110.5 ?
O11 C49 H46 . . 110.5 ?
C50 C49 H46 . . 110.5 ?
H47 C49 H46 . . 108.7 ?
C49 C50 H45 . . 109.5 ?
C49 C50 H44 . . 109.5 ?
H45 C50 H44 . . 109.5 ?
C49 C50 H43 . . 109.5 ?
H45 C50 H43 . . 109.5 ?
H44 C50 H43 . . 109.5 ?
C53 C51 N6 . . 107.70(9) ?
C53 C51 C35 . . 102.60(9) ?
N6 C51 C35 . . 111.42(9) ?
C53 C51 C46 . . 113.83(10) ?
N6 C51 C46 . . 113.15(9) ?
C35 C51 C46 . . 107.69(9) ?
C58 C53 C54 . . 120.95(12) ?
C58 C53 C51 . . 110.42(10) ?
C54 C53 C51 . . 128.59(12) ?
C55 C54 C53 . . 118.29(13) ?
C55 C54 H49 . . 120.9 ?
C53 C54 H49 . . 120.9 ?
C56 C55 C54 . . 120.30(13) ?
C56 C55 H50 . . 119.8 ?
C54 C55 H50 . . 119.8 ?
C55 C56 C57 . . 122.04(13) ?
C55 C56 H51 . . 119.0 ?
C57 C56 H51 . . 119.0 ?
C56 C57 C58 . . 117.17(13) ?
C56 C57 H52 . . 121.4 ?
C58 C57 H52 . . 121.4 ?
C53 C58 C57 . . 121.24(11) ?
C53 C58 N4 . . 110.63(10) ?
C57 C58 N4 . . 128.06(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 S1 N1 C13 . . . . -173.81(9) ?
O2 S1 N1 C13 . . . . 57.03(11) ?
C8 S1 N1 C13 . . . . -57.70(11) ?
O3 S1 N1 C7 . . . . -28.88(10) ?
O2 S1 N1 C7 . . . . -158.04(9) ?
C8 S1 N1 C7 . . . . 87.23(10) ?
C15 O4 N2 C22 . . . . 75.58(12) ?
C15 O4 N2 C7 . . . . -87.80(11) ?
O15 S2 N4 C58 . . . . 172.73(9) ?
O14 S2 N4 C58 . . . . -58.15(10) ?
C34 S2 N4 C58 . . . . 56.08(10) ?
O15 S2 N4 C35 . . . . 28.93(10) ?
O14 S2 N4 C35 . . . . 158.05(9) ?
C34 S2 N4 C35 . . . . -87.72(10) ?
C36 O8 N5 C45 . . . . -77.98(13) ?
C36 O8 N5 C35 . . . . 83.73(12) ?
C3 O1 C2 C1 . . . . -179.89(14) ?
C2 O1 C3 O5 . . . . -0.26(19) ?
C2 O1 C3 C4 . . . . -179.68(12) ?
O5 C3 C4 C5 . . . . 5.71(18) ?
O1 C3 C4 C5 . . . . -174.88(10) ?
C3 C4 C5 C22 . . . . -63.81(13) ?
C3 C4 C5 C6 . . . . 55.12(15) ?
O16 N7 C6 C14 . . . . 96.07(13) ?
O7 N7 C6 C14 . . . . -79.52(13) ?
O16 N7 C6 C5 . . . . -137.89(12) ?
O7 N7 C6 C5 . . . . 46.53(14) ?
O16 N7 C6 C7 . . . . -16.10(15) ?
O7 N7 C6 C7 . . . . 168.32(10) ?
C22 C5 C6 C14 . . . . -99.46(11) ?
C4 C5 C6 C14 . . . . 138.70(11) ?
C22 C5 C6 N7 . . . . 137.31(10) ?
C4 C5 C6 N7 . . . . 15.47(15) ?
C22 C5 C6 C7 . . . . 13.31(12) ?
C4 C5 C6 C7 . . . . -108.53(11) ?
C22 N2 C7 N1 . . . . 128.10(10) ?
O4 N2 C7 N1 . . . . -67.86(12) ?
C22 N2 C7 C6 . . . . 16.73(13) ?
O4 N2 C7 C6 . . . . -179.23(9) ?
C13 N1 C7 N2 . . . . -94.69(11) ?
S1 N1 C7 N2 . . . . 116.42(9) ?
C13 N1 C7 C6 . . . . 12.94(12) ?
S1 N1 C7 C6 . . . . -135.95(9) ?
C14 C6 C7 N2 . . . . 102.29(10) ?
N7 C6 C7 N2 . . . . -142.24(9) ?
C5 C6 C7 N2 . . . . -17.39(11) ?
C14 C6 C7 N1 . . . . -11.54(11) ?
N7 C6 C7 N1 . . . . 103.93(10) ?
C5 C6 C7 N1 . . . . -131.21(9) ?
O3 S1 C8 C28 . . . . 20.95(11) ?
O2 S1 C8 C28 . . . . 155.28(10) ?
N1 S1 C8 C28 . . . . -92.59(10) ?
O3 S1 C8 C9 . . . . -161.38(9) ?
O2 S1 C8 C9 . . . . -27.06(11) ?
N1 S1 C8 C9 . . . . 85.08(10) ?
C28 C8 C9 C10 . . . . 0.93(18) ?
S1 C8 C9 C10 . . . . -176.69(9) ?
C8 C9 C10 C11 . . . . 0.07(19) ?
C9 C10 C11 C29 . . . . -1.54(19) ?
C9 C10 C11 C12 . . . . 177.69(13) ?
C7 N1 C13 C14 . . . . -9.19(13) ?
S1 N1 C13 C14 . . . . 139.71(9) ?
C7 N1 C13 C27 . . . . 168.18(12) ?
S1 N1 C13 C27 . . . . -42.92(17) ?
C27 C13 C14 C24 . . . . 0.75(19) ?
N1 C13 C14 C24 . . . . 178.33(11) ?
C27 C13 C14 C6 . . . . -176.28(11) ?
N1 C13 C14 C6 . . . . 1.30(14) ?
N7 C6 C14 C24 . . . . 71.60(16) ?
C5 C6 C14 C24 . . . . -54.43(17) ?
C7 C6 C14 C24 . . . . -170.26(13) ?
N7 C6 C14 C13 . . . . -111.65(11) ?
C5 C6 C14 C13 . . . . 122.32(11) ?
C7 C6 C14 C13 . . . . 6.49(13) ?
N2 O4 C15 C16 . . . . 169.07(9) ?
O4 C15 C16 C21 . . . . 126.73(12) ?
O4 C15 C16 C17 . . . . -55.58(15) ?
C21 C16 C17 C18 . . . . -1.3(2) ?
C15 C16 C17 C18 . . . . -179.02(12) ?
C16 C17 C18 C19 . . . . 1.2(2) ?
C17 C18 C19 C20 . . . . 0.0(2) ?
C18 C19 C20 C21 . . . . -1.1(3) ?
C17 C16 C21 C20 . . . . 0.2(2) ?
C15 C16 C21 C20 . . . . 177.93(13) ?
C19 C20 C21 C16 . . . . 1.0(2) ?
O4 N2 C22 O6 . . . . 7.01(19) ?
C7 N2 C22 O6 . . . . 170.58(12) ?
O4 N2 C22 C5 . . . . -172.44(9) ?
C7 N2 C22 C5 . . . . -8.86(14) ?
C4 C5 C22 O6 . . . . -53.73(16) ?
C6 C5 C22 O6 . . . . 177.00(12) ?
C4 C5 C22 N2 . . . . 125.72(10) ?
C6 C5 C22 N2 . . . . -3.54(12) ?
C13 C14 C24 C25 . . . . 0.3(2) ?
C6 C14 C24 C25 . . . . 176.77(13) ?
C14 C24 C25 C26 . . . . -0.5(2) ?
C24 C25 C26 C27 . . . . -0.5(2) ?
C14 C13 C27 C26 . . . . -1.62(19) ?
N1 C13 C27 C26 . . . . -178.74(12) ?
C25 C26 C27 C13 . . . . 1.5(2) ?
C9 C8 C28 C29 . . . . -0.42(18) ?
S1 C8 C28 C29 . . . . 177.22(10) ?
C8 C28 C29 C11 . . . . -1.1(2) ?
C10 C11 C29 C28 . . . . 2.1(2) ?
C12 C11 C29 C28 . . . . -177.16(13) ?
C42 C31 C32 C33 . . . . -1.1(2) ?
C30 C31 C32 C33 . . . . 178.53(13) ?
C31 C32 C33 C34 . . . . 0.5(2) ?
C32 C33 C34 C41 . . . . 0.14(18) ?
C32 C33 C34 S2 . . . . -178.11(10) ?
O15 S2 C34 C41 . . . . 160.16(9) ?
O14 S2 C34 C41 . . . . 26.00(11) ?
N4 S2 C34 C41 . . . . -86.13(10) ?
O15 S2 C34 C33 . . . . -21.54(11) ?
O14 S2 C34 C33 . . . . -155.71(10) ?
N4 S2 C34 C33 . . . . 92.16(10) ?
C45 N5 C35 N4 . . . . -130.48(10) ?
O8 N5 C35 N4 . . . . 67.05(12) ?
C45 N5 C35 C51 . . . . -18.60(12) ?
O8 N5 C35 C51 . . . . 178.92(9) ?
C58 N4 C35 N5 . . . . 96.44(10) ?
S2 N4 C35 N5 . . . . -115.70(9) ?
C58 N4 C35 C51 . . . . -11.58(12) ?
S2 N4 C35 C51 . . . . 136.28(8) ?
N5 O8 C36 C37 . . . . -171.74(10) ?
O8 C36 C37 C38 . . . . 69.46(15) ?
O8 C36 C37 C44 . . . . -110.05(13) ?
C44 C37 C38 C39 . . . . 0.8(2) ?
C36 C37 C38 C39 . . . . -178.76(13) ?
C37 C38 C39 C40 . . . . 0.1(2) ?
C38 C39 C40 C43 . . . . -0.8(2) ?
C33 C34 C41 C42 . . . . -0.10(18) ?
S2 C34 C41 C42 . . . . 178.16(9) ?
C34 C41 C42 C31 . . . . -0.55(19) ?
C32 C31 C42 C41 . . . . 1.1(2) ?
C30 C31 C42 C41 . . . . -178.48(13) ?
C39 C40 C43 C44 . . . . 0.6(2) ?
C40 C43 C44 C37 . . . . 0.3(2) ?
C38 C37 C44 C43 . . . . -1.0(2) ?
C36 C37 C44 C43 . . . . 178.55(13) ?
O8 N5 C45 O9 . . . . -6.03(18) ?
C35 N5 C45 O9 . . . . -168.08(11) ?
O8 N5 C45 C46 . . . . 174.33(9) ?
C35 N5 C45 C46 . . . . 12.29(13) ?
O9 C45 C46 C47 . . . . 51.58(15) ?
N5 C45 C46 C47 . . . . -128.78(10) ?
O9 C45 C46 C51 . . . . -179.41(11) ?
N5 C45 C46 C51 . . . . 0.23(12) ?
C45 C46 C47 C48 . . . . 63.68(13) ?
C51 C46 C47 C48 . . . . -55.55(15) ?
C49 O11 C48 O10 . . . . -2.12(19) ?
C49 O11 C48 C47 . . . . 177.06(11) ?
C46 C47 C48 O10 . . . . -7.00(18) ?
C46 C47 C48 O11 . . . . 173.82(10) ?
C48 O11 C49 C50 . . . . -178.20(12) ?
O12 N6 C51 C53 . . . . -94.65(13) ?
O13 N6 C51 C53 . . . . 79.34(13) ?
O12 N6 C51 C35 . . . . 17.14(15) ?
O13 N6 C51 C35 . . . . -168.87(11) ?
O12 N6 C51 C46 . . . . 138.65(11) ?
O13 N6 C51 C46 . . . . -47.35(15) ?
N5 C35 C51 C53 . . . . -103.47(9) ?
N4 C35 C51 C53 . . . . 11.10(11) ?
N5 C35 C51 N6 . . . . 141.55(9) ?
N4 C35 C51 N6 . . . . -103.88(10) ?
N5 C35 C51 C46 . . . . 16.92(11) ?
N4 C35 C51 C46 . . . . 131.48(9) ?
C45 C46 C51 C53 . . . . 101.93(11) ?
C47 C46 C51 C53 . . . . -135.78(11) ?
C45 C46 C51 N6 . . . . -134.68(10) ?
C47 C46 C51 N6 . . . . -12.40(15) ?
C45 C46 C51 C35 . . . . -11.10(12) ?
C47 C46 C51 C35 . . . . 111.19(11) ?
N6 C51 C53 C58 . . . . 110.53(11) ?
C35 C51 C53 C58 . . . . -7.12(12) ?
C46 C51 C53 C58 . . . . -123.17(11) ?
N6 C51 C53 C54 . . . . -71.94(16) ?
C35 C51 C53 C54 . . . . 170.40(12) ?
C46 C51 C53 C54 . . . . 54.36(17) ?
C58 C53 C54 C55 . . . . -0.6(2) ?
C51 C53 C54 C55 . . . . -177.90(12) ?
C53 C54 C55 C56 . . . . 0.6(2) ?
C54 C55 C56 C57 . . . . 0.3(2) ?
C55 C56 C57 C58 . . . . -1.1(2) ?
C54 C53 C58 C57 . . . . -0.25(19) ?
C51 C53 C58 C57 . . . . 177.49(11) ?
C54 C53 C58 N4 . . . . -177.50(11) ?
C51 C53 C58 N4 . . . . 0.25(14) ?
C56 C57 C58 C53 . . . . 1.09(18) ?
C56 C57 C58 N4 . . . . 177.81(12) ?
C35 N4 C58 C53 . . . . 7.33(13) ?
S2 N4 C58 C53 . . . . -140.48(9) ?
C35 N4 C58 C57 . . . . -169.68(12) ?
S2 N4 C58 C57 . . . . 42.51(16) ?

####################################################################### 
# 
# 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_ga_80504a_a
_database_code_depnum_ccdc_archive 'CCDC 2088315'
loop_
_audit_author_name
_audit_author_address
tianhengzhi
;Fudan University
China
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H22 N2 O6 S'
_chemical_formula_weight         454.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   9.9808(13)
_cell_length_b                   10.3586(15)
_cell_length_c                   11.4372(19)
_cell_angle_alpha                105.673(13)
_cell_angle_beta                 95.539(11)
_cell_angle_gamma                102.695(12)
_cell_volume                     1095.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8223
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      60.56

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.096
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14316
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.541
_diffrn_reflns_theta_max         60.667
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5009
_reflns_number_gt                4285
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0714P)²+0.1407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5009
_refine_ls_number_parameters     323
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.71069(4) 1.00753(4) 0.65273(3) 0.05441(13) Uani 1 1 d . . . . .
N1 N 0.80394(13) 0.96109(14) 0.75686(10) 0.0509(3) Uani 1 1 d . . . . .
N2 N 0.64834(14) 0.95957(15) 0.91676(12) 0.0550(3) Uani 1 1 d . . . . .
H2 H 0.590(2) 1.002(2) 0.9002(19) 0.072(6) Uiso 1 1 d . . . . .
O1 O 0.57682(12) 0.92036(15) 1.09292(11) 0.0673(3) Uani 1 1 d . . . . .
O2 O 0.62937(15) 1.08585(14) 0.72188(11) 0.0709(3) Uani 1 1 d . . . . .
O3 O 0.80806(14) 1.06687(13) 0.58731(11) 0.0688(3) Uani 1 1 d . . . . .
O4 O 0.90058(13) 0.68396(13) 1.23050(11) 0.0663(3) Uani 1 1 d . . . . .
O5 O 0.9973(2) 0.7059(2) 1.06890(18) 0.1169(7) Uani 1 1 d . . . . .
C1 C 0.92428(15) 0.90799(15) 0.74349(12) 0.0491(3) Uani 1 1 d . . . . .
C2 C 0.75743(14) 0.93192(14) 0.85872(12) 0.0461(3) Uani 1 1 d . . . . .
C3 C 0.83912(14) 0.86789(13) 0.91316(12) 0.0439(3) Uani 1 1 d . . . . .
C4 C 1.06638(16) 0.80131(15) 0.84939(14) 0.0533(3) Uani 1 1 d . . . . .
H4 H 1.086112 0.764111 0.912524 0.064 Uiso 1 1 calc R U . . .
C5 C 1.15320(19) 0.80713(19) 0.76288(16) 0.0638(4) Uani 1 1 d . . . . .
H5 H 1.231848 0.773453 0.768541 0.077 Uiso 1 1 calc R U . . .
C6 C 1.12604(19) 0.8618(2) 0.66800(16) 0.0668(4) Uani 1 1 d . . . . .
H6 H 1.186238 0.863611 0.610916 0.080 Uiso 1 1 calc R U . . .
C7 C 1.01150(18) 0.91360(19) 0.65681(14) 0.0609(4) Uani 1 1 d . . . . .
H7 H 0.993235 0.950961 0.593462 0.073 Uiso 1 1 calc R U . . .
C8 C 0.94895(14) 0.85198(13) 0.84057(12) 0.0446(3) Uani 1 1 d . . . . .
C9 C 0.65605(15) 0.91286(17) 1.01882(13) 0.0516(3) Uani 1 1 d . . . . .
C10 C 0.78009(14) 0.84999(14) 1.01994(13) 0.0463(3) Uani 1 1 d . . . . .
C11 C 0.60286(16) 0.85144(18) 0.55526(13) 0.0552(3) Uani 1 1 d . . . . .
C12 C 0.6488(2) 0.7784(2) 0.45376(16) 0.0692(4) Uani 1 1 d . . . . .
H12 H 0.735516 0.812990 0.434891 0.083 Uiso 1 1 calc R U . . .
C13 C 0.5627(2) 0.6529(2) 0.3811(2) 0.0826(6) Uani 1 1 d . . . . .
H13 H 0.592373 0.602619 0.312600 0.099 Uiso 1 1 calc R U . . .
C14 C 0.4332(2) 0.6001(2) 0.4079(2) 0.0793(5) Uani 1 1 d . . . . .
C15 C 0.3903(2) 0.6780(3) 0.5096(2) 0.0878(6) Uani 1 1 d . . . . .
H15 H 0.302934 0.644946 0.528015 0.105 Uiso 1 1 calc R U . . .
C16 C 0.47422(19) 0.8025(2) 0.58348(18) 0.0749(5) Uani 1 1 d . . . . .
H16 H 0.444552 0.853285 0.651746 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3409(3) 0.4619(3) 0.3281(3) 0.1103(9) Uani 1 1 d . . . . .
H17A H 0.276737 0.476637 0.267937 0.165 Uiso 1 1 calc R U . . .
H17B H 0.289976 0.415548 0.378618 0.165 Uiso 1 1 calc R U . . .
H17C H 0.397292 0.405858 0.287187 0.165 Uiso 1 1 calc R U . . .
C18 C 0.80243(16) 0.79642(16) 1.11195(14) 0.0532(3) Uani 1 1 d . . . . .
H18 H 0.742761 0.804707 1.169631 0.064 Uiso 1 1 calc R U . . .
C19 C 0.91128(18) 0.72597(17) 1.13128(15) 0.0586(4) Uani 1 1 d . . . . .
C20 C 0.9966(2) 0.6052(2) 1.25740(19) 0.0739(5) Uani 1 1 d . . . . .
H20A H 1.091896 0.660852 1.272656 0.089 Uiso 1 1 calc R U . . .
H20B H 0.986158 0.522749 1.188599 0.089 Uiso 1 1 calc R U . . .
C21 C 0.9622(3) 0.5665(2) 1.3680(2) 0.0942(7) Uani 1 1 d . . . . .
H21A H 0.979248 0.648823 1.436638 0.141 Uiso 1 1 calc R U . . .
H21B H 1.019174 0.508343 1.385656 0.141 Uiso 1 1 calc R U . . .
H21C H 0.865810 0.517197 1.353561 0.141 Uiso 1 1 calc R U . . .
C22 C 0.6787(6) 0.3768(6) 0.9500(6) 0.0951(15) Uani 0.5 1 d . U P A -1
H22A H 0.672243 0.403141 0.875811 0.143 Uiso 0.5 1 calc R U P A -1
H22B H 0.772261 0.413368 0.994247 0.143 Uiso 0.5 1 calc R U P A -1
H22C H 0.654239 0.277424 0.929583 0.143 Uiso 0.5 1 calc R U P A -1
C23 C 0.5822(5) 0.4326(5) 1.0275(5) 0.0728(12) Uani 0.5 1 d . U P A -1
C24 C 0.4166(6) 0.5668(6) 1.0427(6) 0.0915(15) Uani 0.5 1 d . U P A -1
H24A H 0.468346 0.639271 1.116130 0.110 Uiso 0.5 1 calc R U P A -1
H24B H 0.352221 0.498481 1.067822 0.110 Uiso 0.5 1 calc R U P A -1
C25 C 0.3389(7) 0.6264(6) 0.9634(8) 0.118(2) Uani 0.5 1 d . U P A -1
H25A H 0.403389 0.692070 0.937201 0.176 Uiso 0.5 1 calc R U P A -1
H25B H 0.277879 0.672188 1.008783 0.176 Uiso 0.5 1 calc R U P A -1
H25C H 0.285080 0.553521 0.892559 0.176 Uiso 0.5 1 calc R U P A -1
O6 O 0.5116(7) 0.5019(7) 0.9741(4) 0.0829(11) Uani 0.5 1 d . U P A -1
O7 O 0.5670(5) 0.4173(5) 1.1244(3) 0.1146(13) Uani 0.5 1 d . U P A -1


_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 O3 1.4172(12) . ?
S1 O2 1.4174(13) . ?
S1 N1 1.6758(12) . ?
S1 C11 1.7450(18) . ?
N1 C2 1.3772(17) . ?
N1 C1 1.4314(19) . ?
N2 C2 1.3719(18) . ?
N2 C9 1.3808(18) . ?
N2 H2 0.83(2) . ?
O1 C9 1.2127(17) . ?
O4 C19 1.3260(19) . ?
O4 C20 1.450(2) . ?
O5 C19 1.186(2) . ?
C1 C7 1.385(2) . ?
C1 C8 1.410(2) . ?
C2 C3 1.362(2) . ?
C3 C10 1.4444(18) . ?
C3 C8 1.4489(18) . ?
C4 C5 1.381(2) . ?
C4 C8 1.391(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.5208(19) . ?
C10 C18 1.338(2) . ?
C11 C16 1.375(2) . ?
C11 C12 1.382(2) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(3) . ?
C14 C17 1.511(3) . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.467(2) . ?
C18 H18 0.9300 . ?
C20 C21 1.474(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.476(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O7 1.180(7) . ?
C23 O6 1.328(9) . ?
C24 O6 1.451(7) . ?
C24 C25 1.477(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O3 S1 O2 121.36(8) . . ?
O3 S1 N1 105.75(7) . . ?
O2 S1 N1 104.42(7) . . ?
O3 S1 C11 109.61(8) . . ?
O2 S1 C11 109.65(8) . . ?
N1 S1 C11 104.57(7) . . ?
C2 N1 C1 105.51(11) . . ?
C2 N1 S1 124.61(10) . . ?
C1 N1 S1 127.87(9) . . ?
C2 N2 C9 106.75(12) . . ?
C2 N2 H2 129.2(14) . . ?
C9 N2 H2 123.9(14) . . ?
C19 O4 C20 116.54(14) . . ?
C7 C1 C8 122.68(14) . . ?
C7 C1 N1 128.63(14) . . ?
C8 C1 N1 108.60(12) . . ?
C3 C2 N2 115.03(12) . . ?
C3 C2 N1 112.89(12) . . ?
N2 C2 N1 132.04(13) . . ?
C2 C3 C10 105.92(12) . . ?
C2 C3 C8 106.31(12) . . ?
C10 C3 C8 147.72(13) . . ?
C5 C4 C8 118.95(15) . . ?
C5 C4 H4 120.5 . . ?
C8 C4 H4 120.5 . . ?
C4 C5 C6 121.64(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 121.03(15) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C1 117.46(16) . . ?
C6 C7 H7 121.3 . . ?
C1 C7 H7 121.3 . . ?
C4 C8 C1 118.24(13) . . ?
C4 C8 C3 135.05(13) . . ?
C1 C8 C3 106.66(12) . . ?
O1 C9 N2 125.59(14) . . ?
O1 C9 C10 126.79(13) . . ?
N2 C9 C10 107.62(12) . . ?
C18 C10 C3 139.23(14) . . ?
C18 C10 C9 116.10(12) . . ?
C3 C10 C9 104.67(11) . . ?
C16 C11 C12 121.52(18) . . ?
C16 C11 S1 118.60(14) . . ?
C12 C11 S1 119.86(13) . . ?
C13 C12 C11 118.30(18) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 118.22(19) . . ?
C13 C14 C17 120.8(2) . . ?
C15 C14 C17 120.9(2) . . ?
C16 C15 C14 121.30(19) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 119.11(19) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C19 126.74(14) . . ?
C10 C18 H18 116.6 . . ?
C19 C18 H18 116.6 . . ?
O5 C19 O4 122.96(16) . . ?
O5 C19 C18 126.82(15) . . ?
O4 C19 C18 110.22(14) . . ?
O4 C20 C21 106.73(18) . . ?
O4 C20 H20A 110.4 . . ?
C21 C20 H20A 110.4 . . ?
O4 C20 H20B 110.4 . . ?
C21 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O6 123.2(5) . . ?
O7 C23 C22 125.2(6) . . ?
O6 C23 C22 111.6(5) . . ?
O6 C24 C25 108.8(7) . . ?
O6 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
O6 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 O6 C24 117.2(4) . . ?

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
O3 S1 N1 C2 162.87(12) . . . . ?
O2 S1 N1 C2 33.76(14) . . . . ?
C11 S1 N1 C2 -81.43(13) . . . . ?
O3 S1 N1 C1 -35.66(15) . . . . ?
O2 S1 N1 C1 -164.78(13) . . . . ?
C11 S1 N1 C1 80.03(14) . . . . ?
C2 N1 C1 C7 -178.39(15) . . . . ?
S1 N1 C1 C7 17.4(2) . . . . ?
C2 N1 C1 C8 -1.78(15) . . . . ?
S1 N1 C1 C8 -166.02(11) . . . . ?
C9 N2 C2 C3 0.67(18) . . . . ?
C9 N2 C2 N1 -176.69(15) . . . . ?
C1 N1 C2 C3 1.43(16) . . . . ?
S1 N1 C2 C3 166.33(11) . . . . ?
C1 N1 C2 N2 178.83(15) . . . . ?
S1 N1 C2 N2 -16.3(2) . . . . ?
N2 C2 C3 C10 -0.14(17) . . . . ?
N1 C2 C3 C10 177.73(11) . . . . ?
N2 C2 C3 C8 -178.39(12) . . . . ?
N1 C2 C3 C8 -0.52(16) . . . . ?
C8 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C1 -0.4(3) . . . . ?
C8 C1 C7 C6 0.0(2) . . . . ?
N1 C1 C7 C6 176.16(15) . . . . ?
C5 C4 C8 C1 -0.3(2) . . . . ?
C5 C4 C8 C3 -177.56(15) . . . . ?
C7 C1 C8 C4 0.4(2) . . . . ?
N1 C1 C8 C4 -176.45(12) . . . . ?
C7 C1 C8 C3 178.35(14) . . . . ?
N1 C1 C8 C3 1.49(15) . . . . ?
C2 C3 C8 C4 176.81(15) . . . . ?
C10 C3 C8 C4 0.0(3) . . . . ?
C2 C3 C8 C1 -0.63(15) . . . . ?
C10 C3 C8 C1 -177.5(2) . . . . ?
C2 N2 C9 O1 179.64(16) . . . . ?
C2 N2 C9 C10 -0.87(17) . . . . ?
C2 C3 C10 C18 179.01(18) . . . . ?
C8 C3 C10 C18 -4.1(4) . . . . ?
C2 C3 C10 C9 -0.39(15) . . . . ?
C8 C3 C10 C9 176.5(2) . . . . ?
O1 C9 C10 C18 0.7(2) . . . . ?
N2 C9 C10 C18 -178.77(14) . . . . ?
O1 C9 C10 C3 -179.73(16) . . . . ?
N2 C9 C10 C3 0.79(16) . . . . ?
O3 S1 C11 C16 -157.08(14) . . . . ?
O2 S1 C11 C16 -21.53(16) . . . . ?
N1 S1 C11 C16 89.94(15) . . . . ?
O3 S1 C11 C12 24.31(16) . . . . ?
O2 S1 C11 C12 159.87(14) . . . . ?
N1 S1 C11 C12 -88.66(15) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
S1 C11 C12 C13 177.73(16) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C12 C13 C14 C17 -179.4(2) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C17 C14 C15 C16 179.1(2) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
S1 C11 C16 C15 -178.06(17) . . . . ?
C3 C10 C18 C19 -1.6(3) . . . . ?
C9 C10 C18 C19 177.72(15) . . . . ?
C20 O4 C19 O5 -2.7(3) . . . . ?
C20 O4 C19 C18 176.52(15) . . . . ?
C10 C18 C19 O5 0.5(3) . . . . ?
C10 C18 C19 O4 -178.77(15) . . . . ?
C19 O4 C20 C21 -178.19(17) . . . . ?
O7 C23 O6 C24 3.1(10) . . . . ?
C22 C23 O6 C24 -177.8(5) . . . . ?
C25 C24 O6 C23 -174.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.83(2) 2.01(2) 2.8043(17) 160(2) 2_677

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 2088314'
loop_
_audit_author_name
_audit_author_address
tianhengzhi
;Fudan University
China
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 N2 O6 S'
_chemical_formula_weight         518.57

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                   10.2364(5)
_cell_length_b                   11.9238(6)
_cell_length_c                   11.9612(6)
_cell_angle_alpha                107.241(2)
_cell_angle_beta                 105.874(2)
_cell_angle_gamma                99.055(2)
_cell_volume                     1295.20(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      4.61
_cell_measurement_theta_max      66.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.494
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16994
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.612
_diffrn_reflns_theta_max         66.639
_diffrn_reflns_theta_full        66.639
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4526
_reflns_number_gt                4194
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0500P)²+0.9095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0059(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4526
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.17938(5) 0.96621(4) 0.82215(4) 0.03100(16) Uani 1 1 d . . . . .
N1 N 0.14957(16) 0.85109(13) 0.87002(14) 0.0307(4) Uani 1 1 d . . . . .
N2 N 0.14603(17) 0.85918(15) 1.07104(14) 0.0368(4) Uani 1 1 d . . . . .
O1 O 0.31865(14) 0.98307(13) 0.81749(13) 0.0398(3) Uani 1 1 d . . . . .
O2 O 0.14415(16) 1.06336(12) 0.90240(13) 0.0410(4) Uani 1 1 d . . . . .
O3 O -0.29256(17) 0.51279(16) 0.83311(15) 0.0575(5) Uani 1 1 d . . . . .
O4 O -0.29462(16) 0.44626(15) 0.99112(14) 0.0522(4) Uani 1 1 d . . . . .
O5 O 0.22336(14) 0.97419(13) 1.15509(13) 0.0419(4) Uani 1 1 d . . . . .
O6 O 0.15340(17) 0.76873(16) 1.21725(13) 0.0536(4) Uani 1 1 d . . . . .
C1 C -0.2326(3) 0.7656(2) 0.2974(2) 0.0637(7) Uani 1 1 d . . . . .
H1A H -0.186583 0.781620 0.239819 0.096 Uiso 1 1 calc R U . . .
H1B H -0.312385 0.802105 0.292239 0.096 Uiso 1 1 calc R U . . .
H1C H -0.266385 0.677564 0.274946 0.096 Uiso 1 1 calc R U . . .
C2 C -0.1288(2) 0.82002(18) 0.4285(2) 0.0422(5) Uani 1 1 d . . . . .
C3 C 0.0140(2) 0.84525(18) 0.44993(19) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.047075 0.830385 0.381415 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1095(2) 0.89190(17) 0.56985(18) 0.0339(4) Uani 1 1 d . . . . .
H4 H 0.207684 0.907734 0.583814 0.041 Uiso 1 1 calc R U . . .
C5 C 0.06069(19) 0.91528(16) 0.66937(17) 0.0304(4) Uani 1 1 d . . . . .
C6 C -0.0823(2) 0.89183(19) 0.6502(2) 0.0396(5) Uani 1 1 d . . . . .
H6 H -0.115308 0.908279 0.718724 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1756(2) 0.8443(2) 0.5299(2) 0.0460(5) Uani 1 1 d . . . . .
H7 H -0.273784 0.827690 0.515959 0.055 Uiso 1 1 calc R U . . .
C8 C 0.13104(19) 0.72872(16) 0.79164(16) 0.0304(4) Uani 1 1 d . . . . .
C9 C 0.2065(2) 0.68911(18) 0.71434(18) 0.0367(4) Uani 1 1 d . . . . .
H9 H 0.281200 0.743715 0.709441 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1674(3) 0.56529(19) 0.6442(2) 0.0458(5) Uani 1 1 d . . . . .
H10 H 0.216562 0.534365 0.590179 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0583(3) 0.48646(19) 0.6517(2) 0.0486(6) Uani 1 1 d . . . . .
H11 H 0.032955 0.402639 0.601834 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0151(2) 0.52774(18) 0.73101(18) 0.0420(5) Uani 1 1 d . . . . .
H12 H -0.089546 0.473196 0.736250 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0234(2) 0.65028(17) 0.80201(16) 0.0331(4) Uani 1 1 d . . . . .
C14 C -0.0378(2) 0.71892(17) 0.89485(17) 0.0338(4) Uani 1 1 d . . . . .
H14 H -0.137520 0.717748 0.853777 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0610(2) 0.84885(17) 0.94812(17) 0.0329(4) Uani 1 1 d . . . . .
H15 H 0.007572 0.912419 0.951074 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0209(2) 0.68235(19) 1.00810(18) 0.0374(5) Uani 1 1 d . . . . .
C17 C 0.1026(2) 0.7712(2) 1.11389(18) 0.0395(5) Uani 1 1 d . . . . .
C18 C -0.1033(2) 0.5994(2) 1.02870(19) 0.0422(5) Uani 1 1 d . . . . .
H18 H -0.073596 0.593619 1.108857 0.051 Uiso 1 1 calc R U . . .
C19 C -0.2372(2) 0.5150(2) 0.9383(2) 0.0441(5) Uani 1 1 d . . . . .
C20 C -0.4295(2) 0.3603(2) 0.9156(2) 0.0549(6) Uani 1 1 d . . . . .
H20A H -0.420535 0.299249 0.843080 0.066 Uiso 1 1 calc R U . . .
H20B H -0.498781 0.402967 0.884700 0.066 Uiso 1 1 calc R U . . .
C21 C -0.4759(3) 0.2999(2) 0.9962(2) 0.0596(7) Uani 1 1 d . . . . .
H21A H -0.404804 0.260497 1.028487 0.089 Uiso 1 1 calc R U . . .
H21B H -0.565564 0.238659 0.947187 0.089 Uiso 1 1 calc R U . . .
H21C H -0.487711 0.360834 1.065799 0.089 Uiso 1 1 calc R U . . .
C23 C 0.3735(2) 0.9926(2) 1.1781(2) 0.0442(5) Uani 1 1 d . . . . .
H23A H 0.396455 0.999837 1.104936 0.053 Uiso 1 1 calc R U . . .
H23B H 0.405873 0.924197 1.196999 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4404(2) 1.1085(2) 1.2879(2) 0.0416(5) Uani 1 1 d . . . . .
C25 C 0.4224(3) 1.2179(2) 1.2747(3) 0.0574(6) Uani 1 1 d . . . . .
H25 H 0.370515 1.218402 1.195839 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4793(3) 1.3254(3) 1.3755(4) 0.0819(10) Uani 1 1 d . . . . .
H26 H 0.464591 1.399474 1.366654 0.098 Uiso 1 1 calc R U . . .
C27 C 0.5570(3) 1.3249(3) 1.4881(4) 0.0864(12) Uani 1 1 d . . . . .
H27 H 0.597296 1.399523 1.556762 0.104 Uiso 1 1 calc R U . . .
C28 C 0.5782(3) 1.2201(4) 1.5044(3) 0.0761(10) Uani 1 1 d . . . . .
H28 H 0.633120 1.221478 1.583227 0.091 Uiso 1 1 calc R U . . .
C29 C 0.5170(2) 1.1087(3) 1.4019(2) 0.0554(6) Uani 1 1 d . . . . .
H29 H 0.528809 1.034495 1.412114 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4269(14) . ?
S1 O2 1.4336(14) . ?
S1 N1 1.6538(16) . ?
S1 C5 1.7548(19) . ?
N1 C8 1.431(2) . ?
N1 C15 1.472(2) . ?
N2 C17 1.363(3) . ?
N2 O5 1.387(2) . ?
N2 C15 1.447(2) . ?
O3 C19 1.221(3) . ?
O4 C19 1.333(3) . ?
O4 C20 1.448(3) . ?
O5 C23 1.453(2) . ?
O6 C17 1.214(2) . ?
C1 C2 1.509(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.380(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 C13 1.387(3) . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.516(3) . ?
C14 C16 1.517(3) . ?
C14 C15 1.549(3) . ?
C14 H14 1.0000 . ?
C15 H15 1.0000 . ?
C16 C18 1.322(3) . ?
C16 C17 1.494(3) . ?
C18 C19 1.473(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.493(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.496(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.374(3) . ?
C24 C25 1.393(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.418(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.30(9) . . ?
O1 S1 N1 107.51(8) . . ?
O2 S1 N1 105.21(8) . . ?
O1 S1 C5 108.27(9) . . ?
O2 S1 C5 110.80(9) . . ?
N1 S1 C5 104.70(8) . . ?
C8 N1 C15 108.30(14) . . ?
C8 N1 S1 121.32(12) . . ?
C15 N1 S1 121.06(12) . . ?
C17 N2 O5 119.58(15) . . ?
C17 N2 C15 116.67(16) . . ?
O5 N2 C15 117.96(16) . . ?
C19 O4 C20 116.92(17) . . ?
N2 O5 C23 112.65(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.87(19) . . ?
C3 C2 C1 120.6(2) . . ?
C7 C2 C1 120.5(2) . . ?
C2 C3 C4 120.86(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.30(18) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.88(18) . . ?
C4 C5 S1 120.15(15) . . ?
C6 C5 S1 118.85(15) . . ?
C7 C6 C5 118.85(19) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C13 122.62(18) . . ?
C9 C8 N1 126.92(17) . . ?
C13 C8 N1 110.45(16) . . ?
C8 C9 C10 116.7(2) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 121.17(19) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C8 119.99(19) . . ?
C12 C13 C14 129.22(18) . . ?
C8 C13 C14 110.78(16) . . ?
C13 C14 C16 114.89(17) . . ?
C13 C14 C15 102.34(15) . . ?
C16 C14 C15 103.66(15) . . ?
C13 C14 H14 111.8 . . ?
C16 C14 H14 111.8 . . ?
C15 C14 H14 111.8 . . ?
N2 C15 N1 109.82(15) . . ?
N2 C15 C14 103.40(15) . . ?
N1 C15 C14 106.89(15) . . ?
N2 C15 H15 112.1 . . ?
N1 C15 H15 112.1 . . ?
C14 C15 H15 112.1 . . ?
C18 C16 C17 119.27(18) . . ?
C18 C16 C14 131.12(18) . . ?
C17 C16 C14 109.02(16) . . ?
O6 C17 N2 126.47(19) . . ?
O6 C17 C16 128.33(19) . . ?
N2 C17 C16 105.19(16) . . ?
C16 C18 C19 125.7(2) . . ?
C16 C18 H18 117.1 . . ?
C19 C18 H18 117.1 . . ?
O3 C19 O4 124.47(19) . . ?
O3 C19 C18 125.6(2) . . ?
O4 C19 C18 109.83(18) . . ?
O4 C20 C21 107.11(19) . . ?
O4 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C23 C24 104.90(16) . . ?
O5 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
O5 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C29 C24 C25 119.5(2) . . ?
C29 C24 C23 121.2(2) . . ?
C25 C24 C23 119.4(2) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C28 119.8(3) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C8 -71.21(16) . . . . ?
O2 S1 N1 C8 160.65(14) . . . . ?
C5 S1 N1 C8 43.78(16) . . . . ?
O1 S1 N1 C15 146.08(14) . . . . ?
O2 S1 N1 C15 17.94(16) . . . . ?
C5 S1 N1 C15 -98.93(15) . . . . ?
C17 N2 O5 C23 99.3(2) . . . . ?
C15 N2 O5 C23 -108.4(2) . . . . ?
C7 C2 C3 C4 1.1(3) . . . . ?
C1 C2 C3 C4 -178.1(2) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 S1 176.34(14) . . . . ?
O1 S1 C5 C4 3.68(18) . . . . ?
O2 S1 C5 C4 136.27(15) . . . . ?
N1 S1 C5 C4 -110.78(16) . . . . ?
O1 S1 C5 C6 179.69(15) . . . . ?
O2 S1 C5 C6 -47.72(18) . . . . ?
N1 S1 C5 C6 65.23(17) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
S1 C5 C6 C7 -175.76(16) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C1 C2 C7 C6 178.8(2) . . . . ?
C15 N1 C8 C9 -172.20(18) . . . . ?
S1 N1 C8 C9 40.9(2) . . . . ?
C15 N1 C8 C13 8.0(2) . . . . ?
S1 N1 C8 C13 -138.90(14) . . . . ?
C13 C8 C9 C10 1.2(3) . . . . ?
N1 C8 C9 C10 -178.57(18) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C11 C12 C13 C14 179.99(19) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
N1 C8 C13 C12 178.02(17) . . . . ?
C9 C8 C13 C14 178.98(17) . . . . ?
N1 C8 C13 C14 -1.2(2) . . . . ?
C12 C13 C14 C16 63.7(3) . . . . ?
C8 C13 C14 C16 -117.17(18) . . . . ?
C12 C13 C14 C15 175.32(19) . . . . ?
C8 C13 C14 C15 -5.6(2) . . . . ?
C17 N2 C15 N1 -125.88(18) . . . . ?
O5 N2 C15 N1 81.00(19) . . . . ?
C17 N2 C15 C14 -12.1(2) . . . . ?
O5 N2 C15 C14 -165.20(15) . . . . ?
C8 N1 C15 N2 100.26(17) . . . . ?
S1 N1 C15 N2 -112.77(16) . . . . ?
C8 N1 C15 C14 -11.27(19) . . . . ?
S1 N1 C15 C14 135.70(14) . . . . ?
C13 C14 C15 N2 -105.87(16) . . . . ?
C16 C14 C15 N2 13.91(19) . . . . ?
C13 C14 C15 N1 10.03(19) . . . . ?
C16 C14 C15 N1 129.80(16) . . . . ?
C13 C14 C16 C18 -90.5(3) . . . . ?
C15 C14 C16 C18 158.7(2) . . . . ?
C13 C14 C16 C17 98.5(2) . . . . ?
C15 C14 C16 C17 -12.3(2) . . . . ?
O5 N2 C17 O6 -21.6(3) . . . . ?
C15 N2 C17 O6 -174.3(2) . . . . ?
O5 N2 C17 C16 157.09(17) . . . . ?
C15 N2 C17 C16 4.4(2) . . . . ?
C18 C16 C17 O6 12.0(4) . . . . ?
C14 C16 C17 O6 -175.8(2) . . . . ?
C18 C16 C17 N2 -166.6(2) . . . . ?
C14 C16 C17 N2 5.5(2) . . . . ?
C17 C16 C18 C19 172.6(2) . . . . ?
C14 C16 C18 C19 2.4(4) . . . . ?
C20 O4 C19 O3 2.4(4) . . . . ?
C20 O4 C19 C18 178.3(2) . . . . ?
C16 C18 C19 O3 -2.4(4) . . . . ?
C16 C18 C19 O4 -178.2(2) . . . . ?
C19 O4 C20 C21 -176.7(2) . . . . ?
N2 O5 C23 C24 -168.65(17) . . . . ?
O5 C23 C24 C29 110.0(2) . . . . ?
O5 C23 C24 C25 -68.6(2) . . . . ?
C29 C24 C25 C26 -0.8(3) . . . . ?
C23 C24 C25 C26 177.9(2) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C28 -1.1(5) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C25 C24 C29 C28 -0.8(3) . . . . ?
C23 C24 C29 C28 -179.5(2) . . . . ?
C27 C28 C29 C24 1.5(4) . . . . ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.044

