# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_t
_audit_block_doi                 10.5517/ccdc.csd.cc26yn61
_database_code_depnum_ccdc_archive 'CCDC 2054283'
loop_
_audit_author_name
_audit_author_address
CWBT
;Soochow University
China
;
_audit_update_record             
;
2021-01-06 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 N6 O4 S2'
_chemical_formula_sum            'C48 H54 N6 O4 S2'
_chemical_formula_weight         843.09

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'

_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                   10.6667(5)
_cell_length_b                   13.4081(7)
_cell_length_c                   16.0716(8)
_cell_angle_alpha                87.4762(15)
_cell_angle_beta                 79.9020(14)
_cell_angle_gamma                81.4307(14)
_cell_volume                     2237.32(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   0.6784
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            50241
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10257
_reflns_number_gt                7402
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0300P)²+0.9002P] 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         10257
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.22574(4) 0.69044(4) 0.14963(3) 0.04385(12) Uani 1 1 d . . . . .
S2 S 0.90020(4) -0.05063(3) 0.26068(3) 0.03822(11) Uani 1 1 d . . . . .
N1 N 0.07272(14) 0.68193(11) 0.17720(9) 0.0397(3) Uani 1 1 d . . . . .
H1A H 0.0219(18) 0.7385(15) 0.1726(12) 0.048 Uiso 1 1 d . U . . .
N2 N 0.03891(14) 0.59262(10) 0.14880(8) 0.0410(3) Uani 1 1 d . . . . .
N3 N 0.14007(15) 0.39228(12) 0.18128(11) 0.0518(4) Uani 1 1 d . . . . .
H3A H 0.184(2) 0.4391(17) 0.1735(14) 0.062 Uiso 1 1 d . U . . .
N4 N 1.04283(14) -0.06945(12) 0.28340(10) 0.0455(4) Uani 1 1 d . . . . .
H4A H 1.096(2) -0.0994(16) 0.2520(13) 0.055 Uiso 1 1 d . U . . .
N5 N 1.06081(12) -0.00733(10) 0.34762(8) 0.0342(3) Uani 1 1 d . . . . .
N6 N 0.97209(13) 0.20432(11) 0.37206(10) 0.0403(3) Uani 1 1 d . . . . .
H6A H 0.9269(19) 0.1655(15) 0.3572(12) 0.048 Uiso 1 1 d . U . . .
O1 O 0.23744(13) 0.78804(11) 0.17754(8) 0.0579(4) Uani 1 1 d . . . . .
O2 O 0.29652(13) 0.60194(11) 0.18059(8) 0.0621(4) Uani 1 1 d . . . . .
O3 O 0.85752(12) 0.05470(9) 0.24988(8) 0.0494(3) Uani 1 1 d . . . . .
O4 O 0.90490(12) -0.11671(9) 0.19179(7) 0.0470(3) Uani 1 1 d . . . . .
C1 C 0.26234(16) 0.68944(13) 0.03856(10) 0.0390(4) Uani 1 1 d . . . . .
C2 C 0.3241(2) 0.60350(14) -0.00304(12) 0.0532(5) Uani 1 1 d . . . . .
H2 H 0.3487 0.5452 0.0271 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3489(2) 0.60529(16) -0.09062(13) 0.0652(6) Uani 1 1 d . . . . .
H3 H 0.3905 0.5475 -0.1192 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3130(2) 0.69152(17) -0.13642(12) 0.0585(5) Uani 1 1 d . . . . .
C5 C 0.2510(2) 0.77588(16) -0.09338(12) 0.0539(5) Uani 1 1 d . . . . .
H5 H 0.2260 0.8341 -0.1235 0.065 Uiso 1 1 calc R U . . .
C6 C 0.22495(18) 0.77582(14) -0.00650(12) 0.0459(4) Uani 1 1 d . . . . .
H6 H 0.1825 0.8335 0.0218 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3424(3) 0.6933(2) -0.23198(14) 0.0982(10) Uani 1 1 d . . . . .
H7A H 0.2704 0.6761 -0.2539 0.147 Uiso 1 1 calc R U . . .
H7B H 0.4172 0.6453 -0.2508 0.147 Uiso 1 1 calc R U . . .
H7C H 0.3582 0.7596 -0.2519 0.147 Uiso 1 1 calc R U . . .
C8 C -0.03840(19) 0.61238(14) 0.08067(11) 0.0481(4) Uani 1 1 d . . . . .
H8A H -0.0492 0.5485 0.0588 0.058 Uiso 1 1 calc R U . . .
H8B H 0.0081 0.6490 0.0349 0.058 Uiso 1 1 calc R U . . .
C9 C -0.16916(19) 0.67211(14) 0.10913(11) 0.0487(5) Uani 1 1 d . . . . .
H9A H -0.1596 0.7418 0.1165 0.058 Uiso 1 1 calc R U . . .
H9B H -0.2214 0.6707 0.0656 0.058 Uiso 1 1 calc R U . . .
C10 C -0.23693(17) 0.63116(12) 0.19076(11) 0.0406(4) Uani 1 1 d . . . . .
C11 C -0.36941(19) 0.65576(14) 0.21478(13) 0.0517(5) Uani 1 1 d . . . . .
H11 H -0.4160 0.6970 0.1794 0.062 Uiso 1 1 calc R U . . .
C12 C -0.43292(19) 0.62056(15) 0.28949(14) 0.0567(5) Uani 1 1 d . . . . .
H12 H -0.5216 0.6375 0.3042 0.068 Uiso 1 1 calc R U . . .
C13 C -0.36457(19) 0.55986(14) 0.34282(13) 0.0522(5) Uani 1 1 d . . . . .
H13 H -0.4071 0.5359 0.3936 0.063 Uiso 1 1 calc R U . . .
C14 C -0.23328(17) 0.53502(13) 0.32051(11) 0.0445(4) Uani 1 1 d . . . . .
H14 H -0.1874 0.4946 0.3567 0.053 Uiso 1 1 calc R U . . .
C15 C -0.16848(16) 0.56940(12) 0.24474(10) 0.0381(4) Uani 1 1 d . . . . .
C16 C -0.02497(17) 0.53650(13) 0.22101(11) 0.0409(4) Uani 1 1 d . . . . .
H16 H 0.0145 0.5462 0.2702 0.049 Uiso 1 1 calc R U . . .
C17 C 0.00201(17) 0.42506(13) 0.20087(13) 0.0474(4) Uani 1 1 d . . . . .
H17A H -0.0352 0.3864 0.2489 0.057 Uiso 1 1 calc R U . . .
H17B H -0.0375 0.4130 0.1530 0.057 Uiso 1 1 calc R U . . .
C18 C 0.18571(16) 0.30840(13) 0.13203(11) 0.0417(4) Uani 1 1 d . . . . .
C19 C 0.31340(17) 0.29247(14) 0.09049(12) 0.0473(4) Uani 1 1 d . . . . .
H19 H 0.3679 0.3392 0.0952 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3590(2) 0.20749(16) 0.04237(12) 0.0556(5) Uani 1 1 d . . . . .
H20 H 0.4441 0.1985 0.0150 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2821(2) 0.13557(16) 0.03368(12) 0.0577(5) Uani 1 1 d . . . . .
C22 C 0.1575(2) 0.15153(15) 0.07480(12) 0.0539(5) Uani 1 1 d . . . . .
H22 H 0.1038 0.1042 0.0699 0.065 Uiso 1 1 calc R U . . .
C23 C 0.10851(18) 0.23572(14) 0.12342(12) 0.0466(4) Uani 1 1 d . . . . .
H23 H 0.0232 0.2438 0.1506 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3315(3) 0.0427(2) -0.01914(17) 0.0955(9) Uani 1 1 d . . . . .
H24A H 0.3456 -0.0150 0.0174 0.143 Uiso 1 1 calc R U . . .
H24B H 0.4109 0.0519 -0.0552 0.143 Uiso 1 1 calc R U . . .
H24C H 0.2692 0.0323 -0.0531 0.143 Uiso 1 1 calc R U . . .
C25 C 0.80296(15) -0.09264(12) 0.35132(10) 0.0360(4) Uani 1 1 d . . . . .
C26 C 0.79611(17) -0.19442(13) 0.36355(11) 0.0426(4) Uani 1 1 d . . . . .
H26 H 0.8436 -0.2407 0.3245 0.051 Uiso 1 1 calc R U . . .
C27 C 0.71815(18) -0.22678(14) 0.43418(12) 0.0462(4) Uani 1 1 d . . . . .
H27 H 0.7129 -0.2953 0.4421 0.055 Uiso 1 1 calc R U . . .
C28 C 0.64741(16) -0.15917(14) 0.49375(11) 0.0430(4) Uani 1 1 d . . . . .
C29 C 0.65820(16) -0.05780(14) 0.48095(12) 0.0445(4) Uani 1 1 d . . . . .
H29 H 0.6132 -0.0116 0.5209 0.053 Uiso 1 1 calc R U . . .
C30 C 0.73418(16) -0.02404(13) 0.41031(11) 0.0411(4) Uani 1 1 d . . . . .
H30 H 0.7393 0.0444 0.4023 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5612(2) -0.19551(18) 0.56983(13) 0.0618(6) Uani 1 1 d . . . . .
H31A H 0.5156 -0.1386 0.6021 0.093 Uiso 1 1 calc R U . . .
H31B H 0.6123 -0.2386 0.6043 0.093 Uiso 1 1 calc R U . . .
H31C H 0.5006 -0.2324 0.5517 0.093 Uiso 1 1 calc R U . . .
C32 C 1.11700(17) -0.06930(13) 0.41306(10) 0.0402(4) Uani 1 1 d . . . . .
H32A H 1.0602 -0.1176 0.4360 0.048 Uiso 1 1 calc R U . . .
H32B H 1.1233 -0.0263 0.4587 0.048 Uiso 1 1 calc R U . . .
C33 C 1.24926(17) -0.12557(13) 0.37989(11) 0.0414(4) Uani 1 1 d . . . . .
H33A H 1.2909 -0.1506 0.4273 0.050 Uiso 1 1 calc R U . . .
H33B H 1.2400 -0.1833 0.3483 0.050 Uiso 1 1 calc R U . . .
C34 C 1.33290(15) -0.06021(12) 0.32393(9) 0.0333(3) Uani 1 1 d . . . . .
C35 C 1.46418(17) -0.09314(14) 0.30016(11) 0.0439(4) Uani 1 1 d . . . . .
H35 H 1.4998 -0.1547 0.3210 0.053 Uiso 1 1 calc R U . . .
C36 C 1.54173(17) -0.03660(16) 0.24682(11) 0.0498(5) Uani 1 1 d . . . . .
H36 H 1.6288 -0.0604 0.2310 0.060 Uiso 1 1 calc R U . . .
C37 C 1.49087(17) 0.05558(15) 0.21655(11) 0.0469(4) Uani 1 1 d . . . . .
H37 H 1.5434 0.0944 0.1807 0.056 Uiso 1 1 calc R U . . .
C38 C 1.36169(16) 0.08977(13) 0.23979(10) 0.0390(4) Uani 1 1 d . . . . .
H38 H 1.3275 0.1522 0.2197 0.047 Uiso 1 1 calc R U . . .
C39 C 1.28167(14) 0.03263(12) 0.29270(9) 0.0310(3) Uani 1 1 d . . . . .
C40 C 1.13881(14) 0.07114(12) 0.31141(10) 0.0334(3) Uani 1 1 d . . . . .
H40 H 1.1123 0.0928 0.2573 0.040 Uiso 1 1 calc R U . . .
C41 C 1.10636(15) 0.16205(12) 0.36810(11) 0.0379(4) Uani 1 1 d . . . . .
H41A H 1.1226 0.1421 0.4244 0.046 Uiso 1 1 calc R U . . .
H41B H 1.1605 0.2125 0.3461 0.046 Uiso 1 1 calc R U . . .
C42 C 0.91201(15) 0.27548(11) 0.43110(10) 0.0340(3) Uani 1 1 d . . . . .
C43 C 0.98093(17) 0.32625(13) 0.47727(12) 0.0458(4) Uani 1 1 d . . . . .
H43 H 1.0701 0.3112 0.4696 0.055 Uiso 1 1 calc R U . . .
C44 C 0.9178(2) 0.39900(14) 0.53442(12) 0.0510(5) Uani 1 1 d . . . . .
H44 H 0.9661 0.4317 0.5645 0.061 Uiso 1 1 calc R U . . .
C45 C 0.78601(19) 0.42484(13) 0.54840(11) 0.0456(4) Uani 1 1 d . . . . .
C46 C 0.71814(17) 0.37312(13) 0.50286(11) 0.0412(4) Uani 1 1 d . . . . .
H46 H 0.6289 0.3878 0.5114 0.049 Uiso 1 1 calc R U . . .
C47 C 0.77880(15) 0.30037(12) 0.44512(10) 0.0364(4) Uani 1 1 d . . . . .
H47 H 0.7300 0.2677 0.4154 0.044 Uiso 1 1 calc R U . . .
C48 C 0.7202(2) 0.50634(16) 0.61003(14) 0.0652(6) Uani 1 1 d . . . . .
H48A H 0.7072 0.4779 0.6662 0.098 Uiso 1 1 calc R U . . .
H48B H 0.6386 0.5341 0.5952 0.098 Uiso 1 1 calc R U . . .
H48C H 0.7732 0.5587 0.6078 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4277(14) . ?
S1 O1 1.4316(14) . ?
S1 N1 1.6343(15) . ?
S1 C1 1.7593(17) . ?
S2 O3 1.4305(12) . ?
S2 O4 1.4377(12) . ?
S2 N4 1.6075(15) . ?
S2 C25 1.7570(17) . ?
N1 N2 1.416(2) . ?
N2 C8 1.475(2) . ?
N2 C16 1.475(2) . ?
N3 C18 1.381(2) . ?
N3 C17 1.455(2) . ?
N4 N5 1.4102(19) . ?
N5 C32 1.467(2) . ?
N5 C40 1.475(2) . ?
N6 C42 1.381(2) . ?
N6 C41 1.451(2) . ?
C1 C2 1.377(2) . ?
C1 C6 1.384(2) . ?
C2 C3 1.386(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.372(3) . ?
C4 C7 1.513(3) . ?
C5 C6 1.375(3) . ?
C8 C9 1.507(3) . ?
C9 C10 1.506(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.396(2) . ?
C11 C12 1.372(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.387(2) . ?
C15 C16 1.514(2) . ?
C16 C17 1.517(2) . ?
C18 C23 1.392(3) . ?
C18 C19 1.398(2) . ?
C19 C20 1.383(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.367(3) . ?
C21 C24 1.513(3) . ?
C22 C23 1.384(3) . ?
C25 C26 1.381(2) . ?
C25 C30 1.384(2) . ?
C26 C27 1.379(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.384(3) . ?
C28 C31 1.505(3) . ?
C29 C30 1.376(3) . ?
C32 C33 1.516(2) . ?
C33 C34 1.502(2) . ?
C34 C39 1.392(2) . ?
C34 C35 1.395(2) . ?
C35 C36 1.369(3) . ?
C36 C37 1.378(3) . ?
C37 C38 1.376(2) . ?
C38 C39 1.386(2) . ?
C39 C40 1.516(2) . ?
C40 C41 1.516(2) . ?
C42 C47 1.391(2) . ?
C42 C43 1.393(2) . ?
C43 C44 1.384(3) . ?
C44 C45 1.377(3) . ?
C45 C46 1.386(3) . ?
C45 C48 1.514(3) . ?
C46 C47 1.383(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 120.41(9) . . ?
O2 S1 N1 107.72(8) . . ?
O1 S1 N1 104.11(8) . . ?
O2 S1 C1 107.55(8) . . ?
O1 S1 C1 108.64(8) . . ?
N1 S1 C1 107.82(8) . . ?
O3 S2 O4 118.66(8) . . ?
O3 S2 N4 111.05(8) . . ?
O4 S2 N4 105.08(8) . . ?
O3 S2 C25 107.26(8) . . ?
O4 S2 C25 109.63(8) . . ?
N4 S2 C25 104.26(8) . . ?
N2 N1 S1 112.93(11) . . ?
N1 N2 C8 112.53(13) . . ?
N1 N2 C16 109.99(13) . . ?
C8 N2 C16 112.42(14) . . ?
C18 N3 C17 119.23(16) . . ?
N5 N4 S2 114.21(11) . . ?
N4 N5 C32 109.89(13) . . ?
N4 N5 C40 110.44(12) . . ?
C32 N5 C40 112.69(12) . . ?
C42 N6 C41 121.35(14) . . ?
C2 C1 C6 120.43(17) . . ?
C2 C1 S1 120.70(14) . . ?
C6 C1 S1 118.84(13) . . ?
C1 C2 C3 118.90(19) . . ?
C4 C3 C2 121.22(19) . . ?
C5 C4 C3 118.67(18) . . ?
C5 C4 C7 120.5(2) . . ?
C3 C4 C7 120.9(2) . . ?
C4 C5 C6 121.15(19) . . ?
C5 C6 C1 119.63(18) . . ?
N2 C8 C9 113.22(14) . . ?
C10 C9 C8 112.07(14) . . ?
C11 C10 C15 118.49(17) . . ?
C11 C10 C9 120.48(16) . . ?
C15 C10 C9 121.02(16) . . ?
C12 C11 C10 121.49(17) . . ?
C11 C12 C13 119.75(18) . . ?
C14 C13 C12 119.74(19) . . ?
C13 C14 C15 120.91(17) . . ?
C14 C15 C10 119.62(16) . . ?
C14 C15 C16 119.12(15) . . ?
C10 C15 C16 121.23(15) . . ?
N2 C16 C15 114.71(13) . . ?
N2 C16 C17 108.33(14) . . ?
C15 C16 C17 110.08(14) . . ?
N3 C17 C16 110.22(15) . . ?
N3 C18 C23 121.86(16) . . ?
N3 C18 C19 120.59(17) . . ?
C23 C18 C19 117.53(17) . . ?
C20 C19 C18 120.25(19) . . ?
C21 C20 C19 122.14(18) . . ?
C22 C21 C20 117.22(19) . . ?
C22 C21 C24 120.5(2) . . ?
C20 C21 C24 122.3(2) . . ?
C21 C22 C23 122.3(2) . . ?
C22 C23 C18 120.59(18) . . ?
C26 C25 C30 120.24(16) . . ?
C26 C25 S2 119.66(13) . . ?
C30 C25 S2 120.10(13) . . ?
C27 C26 C25 119.39(16) . . ?
C26 C27 C28 121.30(17) . . ?
C29 C28 C27 118.15(17) . . ?
C29 C28 C31 121.18(17) . . ?
C27 C28 C31 120.66(18) . . ?
C30 C29 C28 121.32(16) . . ?
C29 C30 C25 119.57(17) . . ?
N5 C32 C33 112.71(13) . . ?
C34 C33 C32 112.32(13) . . ?
C39 C34 C35 118.45(15) . . ?
C39 C34 C33 121.35(14) . . ?
C35 C34 C33 120.17(15) . . ?
C36 C35 C34 121.33(16) . . ?
C35 C36 C37 120.04(16) . . ?
C38 C37 C36 119.51(17) . . ?
C37 C38 C39 121.07(16) . . ?
C38 C39 C34 119.58(14) . . ?
C38 C39 C40 118.61(14) . . ?
C34 C39 C40 121.74(14) . . ?
N5 C40 C41 109.34(12) . . ?
N5 C40 C39 113.03(12) . . ?
C41 C40 C39 113.14(13) . . ?
N6 C41 C40 109.90(13) . . ?
N6 C42 C47 120.37(15) . . ?
N6 C42 C43 122.06(15) . . ?
C47 C42 C43 117.56(15) . . ?
C44 C43 C42 120.52(17) . . ?
C45 C44 C43 122.47(18) . . ?
C44 C45 C46 116.59(16) . . ?
C44 C45 C48 121.10(19) . . ?
C46 C45 C48 122.31(18) . . ?
C47 C46 C45 122.15(16) . . ?
C46 C47 C42 120.70(16) . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_b191216a_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2691cy
_database_code_depnum_ccdc_archive 'CCDC 2034479'
loop_
_audit_author_name
_audit_author_address
CWB-B
;Soochow University
China
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 N4 O2 S'
_chemical_formula_sum            'C28 H28 N4 O2 S'
_chemical_formula_weight         484.60

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.6532(6)
_cell_length_b                   11.4210(7)
_cell_length_c                   20.3231(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.632(2)
_cell_angle_gamma                90
_cell_volume                     2437.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   0.6612
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            33836
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10854
_reflns_number_gt                6928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    0.973

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10854
_refine_ls_number_parameters     635
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41339(10) -0.06681(9) 0.16367(5) 0.0297(2) Uani 1 1 d . . . . .
S2 S 0.04073(9) 1.05183(10) 0.82872(5) 0.0289(2) Uani 1 1 d . . . . .
O1 O 0.5307(2) -0.0804(3) 0.20904(12) 0.0364(7) Uani 1 1 d . . . . .
O2 O 0.3862(3) -0.1360(3) 0.10450(12) 0.0389(8) Uani 1 1 d . . . . .
O3 O -0.0679(2) 1.0599(3) 0.77750(12) 0.0356(7) Uani 1 1 d . . . . .
O4 O 0.0463(3) 1.1140(2) 0.89028(12) 0.0361(7) Uani 1 1 d . . . . .
N1 N 0.4157(3) 0.0720(3) 0.13768(13) 0.0256(8) Uani 1 1 d . . . . .
N2 N 0.2948(3) 0.1128(3) 0.09621(13) 0.0291(8) Uani 1 1 d . . . . .
N3 N 0.4929(3) 0.1857(3) 0.23519(15) 0.0302(8) Uani 1 1 d . . . . .
N4 N 0.3285(3) 0.5491(3) 0.40235(16) 0.0371(8) Uani 1 1 d . . . . .
N5 N 0.0525(3) 0.9097(3) 0.85020(14) 0.0264(8) Uani 1 1 d . . . . .
N6 N 0.1738(3) 0.8784(3) 0.89415(14) 0.0289(8) Uani 1 1 d . . . . .
N7 N 0.0075(3) 0.8020(3) 0.74627(15) 0.0331(9) Uani 1 1 d . . . . .
N8 N 0.2834(3) 0.4708(3) 0.59932(15) 0.0343(8) Uani 1 1 d . . . . .
C1 C 0.3193(4) 0.1389(4) 0.02859(16) 0.0331(10) Uani 1 1 d . . . . .
H1A H 0.2407 0.1653 0.0015 0.040 Uiso 1 1 calc R U . . .
H1B H 0.3451 0.0674 0.0088 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4213(4) 0.2314(4) 0.02689(19) 0.0355(11) Uani 1 1 d . . . . .
H2A H 0.5013 0.2044 0.0522 0.043 Uiso 1 1 calc R U . . .
H2B H 0.4333 0.2441 -0.0188 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3832(4) 0.3444(4) 0.05595(18) 0.0288(10) Uani 1 1 d . . . . .
C4 C 0.4050(4) 0.4544(5) 0.0310(2) 0.0422(12) Uani 1 1 d . . . . .
H4 H 0.4504 0.4606 -0.0041 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3608(4) 0.5540(5) 0.0573(2) 0.0449(11) Uani 1 1 d . . . . .
H5 H 0.3774 0.6269 0.0402 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2920(4) 0.5465(5) 0.1090(2) 0.0409(11) Uani 1 1 d . . . . .
H6 H 0.2606 0.6139 0.1261 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2700(3) 0.4387(4) 0.13510(18) 0.0310(10) Uani 1 1 d . . . . .
H7 H 0.2239 0.4333 0.1700 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3166(3) 0.3378(4) 0.10935(17) 0.0255(9) Uani 1 1 d . . . . .
C9 C 0.2997(3) 0.2211(3) 0.14053(17) 0.0245(9) Uani 1 1 d . . . . .
H9 H 0.2275 0.2225 0.1647 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4167(4) 0.1684(4) 0.18327(18) 0.0261(10) Uani 1 1 d . . . . .
C11 C 0.4731(4) 0.2918(4) 0.27342(18) 0.0310(10) Uani 1 1 d . . . . .
H11A H 0.4279 0.3497 0.2435 0.037 Uiso 1 1 calc R U . . .
H11B H 0.5551 0.3246 0.2926 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3978(4) 0.2657(4) 0.32884(19) 0.0376(11) Uani 1 1 d . . . . .
H12A H 0.3127 0.2400 0.3098 0.045 Uiso 1 1 calc R U . . .
H12B H 0.4389 0.2034 0.3569 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3903(4) 0.3737(4) 0.36981(18) 0.0333(10) Uani 1 1 d . . . . .
C14 C 0.2961(4) 0.4551(4) 0.36079(19) 0.0392(11) Uani 1 1 d . . . . .
H14 H 0.2204 0.4483 0.3307 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4465(4) 0.5298(4) 0.43848(18) 0.0324(10) Uani 1 1 d . . . . .
C16 C 0.5215(5) 0.6004(4) 0.4852(2) 0.0439(12) Uani 1 1 d . . . . .
H16 H 0.4922 0.6722 0.4979 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6407(5) 0.5595(5) 0.5116(2) 0.0488(12) Uani 1 1 d . . . . .
H17 H 0.6933 0.6049 0.5428 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6843(4) 0.4520(4) 0.4929(2) 0.0478(12) Uani 1 1 d . . . . .
H18 H 0.7654 0.4269 0.5117 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6099(4) 0.3819(4) 0.44704(18) 0.0348(10) Uani 1 1 d . . . . .
H19 H 0.6405 0.3102 0.4348 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4886(4) 0.4193(4) 0.41911(17) 0.0296(9) Uani 1 1 d . . . . .
C21 C 0.2564(5) 0.6582(4) 0.4028(2) 0.0529(13) Uani 1 1 d . . . . .
H21A H 0.2356 0.6706 0.4465 0.079 Uiso 1 1 calc R U . . .
H21B H 0.1794 0.6531 0.3707 0.079 Uiso 1 1 calc R U . . .
H21C H 0.3069 0.7224 0.3915 0.079 Uiso 1 1 calc R U . . .
C22 C 0.2870(4) -0.0800(4) 0.20883(17) 0.0285(9) Uani 1 1 d . . . . .
C23 C 0.3055(4) -0.0464(4) 0.27503(18) 0.0349(10) Uani 1 1 d . . . . .
H23 H 0.3830 -0.0147 0.2950 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2088(4) -0.0602(4) 0.3109(2) 0.0421(11) Uani 1 1 d . . . . .
H24 H 0.2205 -0.0352 0.3551 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0937(4) -0.1105(4) 0.2832(2) 0.0402(11) Uani 1 1 d . . . . .
C26 C 0.0776(4) -0.1425(4) 0.2166(2) 0.0429(12) Uani 1 1 d . . . . .
H26 H 0.0006 -0.1751 0.1966 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1723(4) -0.1273(4) 0.1793(2) 0.0388(11) Uani 1 1 d . . . . .
H27 H 0.1594 -0.1488 0.1345 0.047 Uiso 1 1 calc R U . . .
C28 C -0.0110(5) -0.1309(5) 0.3236(3) 0.0616(15) Uani 1 1 d . . . . .
H28A H -0.0845 -0.0857 0.3052 0.092 Uiso 1 1 calc R U . . .
H28B H 0.0177 -0.1075 0.3690 0.092 Uiso 1 1 calc R U . . .
H28C H -0.0329 -0.2125 0.3223 0.092 Uiso 1 1 calc R U . . .
C29 C 0.1481(4) 0.8458(4) 0.96056(18) 0.0375(11) Uani 1 1 d . . . . .
H29A H 0.1132 0.9131 0.9803 0.045 Uiso 1 1 calc R U . . .
H29B H 0.2280 0.8256 0.9887 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0564(4) 0.7435(4) 0.9599(2) 0.0394(12) Uani 1 1 d . . . . .
H30A H 0.0461 0.7248 1.0053 0.047 Uiso 1 1 calc R U . . .
H30B H -0.0263 0.7651 0.9352 0.047 Uiso 1 1 calc R U . . .
C31 C 0.1058(4) 0.6387(4) 0.92831(18) 0.0341(11) Uani 1 1 d . . . . .
C32 C 0.0893(4) 0.5250(4) 0.9500(2) 0.0436(13) Uani 1 1 d . . . . .
H32 H 0.0417 0.5120 0.9837 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1428(4) 0.4316(5) 0.9221(2) 0.0537(14) Uani 1 1 d . . . . .
H33 H 0.1287 0.3559 0.9360 0.064 Uiso 1 1 calc R U . . .
C34 C 0.2171(4) 0.4495(4) 0.8736(2) 0.0460(12) Uani 1 1 d . . . . .
H34 H 0.2550 0.3863 0.8557 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2348(4) 0.5616(4) 0.85179(19) 0.0354(10) Uani 1 1 d . . . . .
H35 H 0.2859 0.5740 0.8195 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1773(3) 0.6561(4) 0.87753(18) 0.0278(10) Uani 1 1 d . . . . .
C37 C 0.1885(4) 0.7760(4) 0.84941(18) 0.0263(9) Uani 1 1 d . . . . .
H37 H 0.2657 0.7834 0.8294 0.032 Uiso 1 1 calc R U . . .
C38 C 0.0726(4) 0.8211(4) 0.80269(19) 0.0277(10) Uani 1 1 d . . . . .
C39 C 0.0458(4) 0.7034(4) 0.70846(19) 0.0337(10) Uani 1 1 d . . . . .
H39A H -0.0251 0.6809 0.6744 0.040 Uiso 1 1 calc R U . . .
H39B H 0.0665 0.6372 0.7382 0.040 Uiso 1 1 calc R U . . .
C40 C 0.1607(4) 0.7322(4) 0.6753(2) 0.0383(11) Uani 1 1 d . . . . .
H40A H 0.1425 0.8018 0.6479 0.046 Uiso 1 1 calc R U . . .
H40B H 0.2336 0.7489 0.7094 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1927(4) 0.6331(4) 0.63256(18) 0.0296(9) Uani 1 1 d . . . . .
C42 C 0.2878(4) 0.5537(4) 0.64844(17) 0.0343(10) Uani 1 1 d . . . . .
H42 H 0.3477 0.5554 0.6873 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1823(4) 0.4961(4) 0.55029(17) 0.0276(9) Uani 1 1 d . . . . .
C44 C 0.1388(4) 0.4371(4) 0.49117(19) 0.0413(11) Uani 1 1 d . . . . .
H44 H 0.1790 0.3698 0.4793 0.050 Uiso 1 1 calc R U . . .
C45 C 0.0339(5) 0.4826(5) 0.4511(2) 0.0530(13) Uani 1 1 d . . . . .
H45 H 0.0027 0.4452 0.4110 0.064 Uiso 1 1 calc R U . . .
C46 C -0.0278(4) 0.5833(5) 0.4683(2) 0.0515(13) Uani 1 1 d . . . . .
H46 H -0.0990 0.6113 0.4399 0.062 Uiso 1 1 calc R U . . .
C47 C 0.0168(4) 0.6417(4) 0.52760(19) 0.0395(11) Uani 1 1 d . . . . .
H47 H -0.0237 0.7091 0.5389 0.047 Uiso 1 1 calc R U . . .
C48 C 0.1230(4) 0.5978(4) 0.56998(17) 0.0295(10) Uani 1 1 d . . . . .
C49 C 0.3709(4) 0.3750(4) 0.5987(2) 0.0518(13) Uani 1 1 d . . . . .
H49A H 0.3244 0.3051 0.5841 0.078 Uiso 1 1 calc R U . . .
H49B H 0.4176 0.3633 0.6428 0.078 Uiso 1 1 calc R U . . .
H49C H 0.4290 0.3928 0.5687 0.078 Uiso 1 1 calc R U . . .
C50 C 0.1782(4) 1.0837(3) 0.79557(17) 0.0278(10) Uani 1 1 d . . . . .
C51 C 0.2854(4) 1.1228(4) 0.83716(17) 0.0303(10) Uani 1 1 d . . . . .
H51 H 0.2835 1.1355 0.8822 0.036 Uiso 1 1 calc R U . . .
C52 C 0.3947(4) 1.1430(4) 0.81196(18) 0.0323(10) Uani 1 1 d . . . . .
H52 H 0.4666 1.1708 0.8400 0.039 Uiso 1 1 calc R U . . .
C53 C 0.3999(4) 1.1223(4) 0.74503(18) 0.0282(9) Uani 1 1 d . . . . .
C54 C 0.2927(4) 1.0819(4) 0.70418(18) 0.0347(11) Uani 1 1 d . . . . .
H54 H 0.2954 1.0675 0.6594 0.042 Uiso 1 1 calc R U . . .
C55 C 0.1808(4) 1.0622(4) 0.72843(17) 0.0339(10) Uani 1 1 d . . . . .
H55 H 0.1086 1.0351 0.7004 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5226(4) 1.1430(4) 0.71891(19) 0.0397(11) Uani 1 1 d . . . . .
H56A H 0.5064 1.1413 0.6710 0.059 Uiso 1 1 calc R U . . .
H56B H 0.5828 1.0829 0.7353 0.059 Uiso 1 1 calc R U . . .
H56C H 0.5568 1.2181 0.7338 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.428(3) . ?
S1 O1 1.432(3) . ?
S1 N1 1.672(3) . ?
S1 C22 1.758(4) . ?
S2 O3 1.424(3) . ?
S2 O4 1.431(3) . ?
S2 N5 1.680(3) . ?
S2 C50 1.749(4) . ?
N1 C10 1.438(5) . ?
N1 N2 1.491(4) . ?
N2 C1 1.472(4) . ?
N2 C9 1.526(5) . ?
N3 C10 1.235(4) . ?
N3 C11 1.474(5) . ?
N4 C15 1.364(5) . ?
N4 C14 1.373(5) . ?
N4 C21 1.465(6) . ?
N5 C38 1.439(5) . ?
N5 N6 1.486(4) . ?
N6 C29 1.469(4) . ?
N6 C37 1.506(5) . ?
N7 C38 1.256(5) . ?
N7 C39 1.459(5) . ?
N8 C43 1.370(5) . ?
N8 C42 1.371(5) . ?
N8 C49 1.438(5) . ?
C1 C2 1.520(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.503(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.388(6) . ?
C3 C8 1.394(5) . ?
C4 C5 1.374(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.499(5) . ?
C9 C10 1.519(5) . ?
C9 H9 0.9800 . ?
C11 C12 1.518(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.497(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.358(6) . ?
C13 C20 1.422(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(6) . ?
C15 C20 1.416(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.379(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.368(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(6) . ?
C25 C28 1.510(6) . ?
C26 C27 1.370(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.521(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.496(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.392(6) . ?
C31 C36 1.395(5) . ?
C32 C33 1.375(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.497(6) . ?
C37 C38 1.516(5) . ?
C37 H37 0.9800 . ?
C39 C40 1.530(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.500(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.357(5) . ?
C41 C48 1.419(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.388(5) . ?
C43 C48 1.411(5) . ?
C44 C45 1.371(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.395(5) . ?
C47 H47 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.377(5) . ?
C50 C55 1.391(5) . ?
C51 C52 1.368(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.391(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(5) . ?
C53 C56 1.510(5) . ?
C54 C55 1.382(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 120.98(18) . . ?
O2 S1 N1 105.69(16) . . ?
O1 S1 N1 104.44(17) . . ?
O2 S1 C22 109.07(18) . . ?
O1 S1 C22 108.43(17) . . ?
N1 S1 C22 107.41(17) . . ?
O3 S2 O4 121.09(17) . . ?
O3 S2 N5 105.58(18) . . ?
O4 S2 N5 105.17(16) . . ?
O3 S2 C50 109.61(16) . . ?
O4 S2 C50 108.59(18) . . ?
N5 S2 C50 105.65(17) . . ?
C10 N1 N2 92.1(3) . . ?
C10 N1 S1 121.4(2) . . ?
N2 N1 S1 114.7(2) . . ?
C1 N2 N1 108.6(3) . . ?
C1 N2 C9 113.2(3) . . ?
N1 N2 C9 88.8(2) . . ?
C10 N3 C11 116.8(3) . . ?
C15 N4 C14 108.6(4) . . ?
C15 N4 C21 124.9(4) . . ?
C14 N4 C21 126.2(4) . . ?
C38 N5 N6 91.3(3) . . ?
C38 N5 S2 121.2(2) . . ?
N6 N5 S2 114.1(2) . . ?
C29 N6 N5 109.7(3) . . ?
C29 N6 C37 114.3(3) . . ?
N5 N6 C37 89.5(2) . . ?
C38 N7 C39 117.0(3) . . ?
C43 N8 C42 108.1(3) . . ?
C43 N8 C49 125.9(3) . . ?
C42 N8 C49 126.1(3) . . ?
N2 C1 C2 113.7(3) . . ?
N2 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N2 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C8 118.1(4) . . ?
C4 C3 C2 124.1(3) . . ?
C8 C3 C2 117.7(4) . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.5(4) . . ?
C7 C8 C9 120.1(3) . . ?
C3 C8 C9 119.4(4) . . ?
C8 C9 C10 116.7(3) . . ?
C8 C9 N2 117.7(3) . . ?
C10 C9 N2 87.7(3) . . ?
C8 C9 H9 110.9 . . ?
C10 C9 H9 110.9 . . ?
N2 C9 H9 110.9 . . ?
N3 C10 N1 127.3(4) . . ?
N3 C10 C9 141.6(4) . . ?
N1 C10 C9 91.0(3) . . ?
N3 C11 C12 111.7(3) . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 109.6(4) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C20 106.5(4) . . ?
C14 C13 C12 126.6(4) . . ?
C20 C13 C12 126.3(4) . . ?
C13 C14 N4 110.4(4) . . ?
C13 C14 H14 124.8 . . ?
N4 C14 H14 124.8 . . ?
N4 C15 C16 130.2(4) . . ?
N4 C15 C20 107.5(4) . . ?
C16 C15 C20 122.2(4) . . ?
C17 C16 C15 117.2(4) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 118.5(4) . . ?
C19 C20 C13 134.5(4) . . ?
C15 C20 C13 107.0(4) . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.3(4) . . ?
C27 C22 S1 120.4(3) . . ?
C23 C22 S1 119.2(3) . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.7(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 117.6(4) . . ?
C26 C25 C28 120.6(5) . . ?
C24 C25 C28 121.8(4) . . ?
C27 C26 C25 121.7(4) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C22 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 113.9(3) . . ?
N6 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N6 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 110.3(3) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 C30 122.6(4) . . ?
C36 C31 C30 118.6(4) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.9(4) . . ?
C35 C36 C37 120.0(3) . . ?
C31 C36 C37 120.1(4) . . ?
C36 C37 N6 117.2(3) . . ?
C36 C37 C38 116.2(3) . . ?
N6 C37 C38 87.6(3) . . ?
C36 C37 H37 111.3 . . ?
N6 C37 H37 111.3 . . ?
C38 C37 H37 111.3 . . ?
N7 C38 N5 127.8(4) . . ?
N7 C38 C37 141.3(4) . . ?
N5 C38 C37 90.9(3) . . ?
N7 C39 C40 112.4(3) . . ?
N7 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
N7 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.6(4) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C48 106.3(4) . . ?
C42 C41 C40 126.8(4) . . ?
C48 C41 C40 126.7(4) . . ?
C41 C42 N8 110.8(3) . . ?
C41 C42 H42 124.6 . . ?
N8 C42 H42 124.6 . . ?
N8 C43 C44 129.4(4) . . ?
N8 C43 C48 107.6(3) . . ?
C44 C43 C48 123.0(4) . . ?
C45 C44 C43 116.8(4) . . ?
C45 C44 H44 121.6 . . ?
C43 C44 H44 121.6 . . ?
C44 C45 C46 122.3(4) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.1(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C43 118.4(4) . . ?
C47 C48 C41 134.4(4) . . ?
C43 C48 C41 107.2(4) . . ?
N8 C49 H49A 109.5 . . ?
N8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 120.6(3) . . ?
C51 C50 S2 119.5(3) . . ?
C55 C50 S2 119.8(3) . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 120.9(4) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 C56 121.4(3) . . ?
C52 C53 C56 119.7(4) . . ?
C53 C54 C55 121.2(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C50 118.7(4) . . ?
C54 C55 H55 120.6 . . ?
C50 C55 H55 120.6 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.054

