# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_19mdw13h
_database_code_depnum_ccdc_archive 'CCDC 1992984'
loop_
_audit_author_name
_audit_author_address
'Chunhua Tony Hu'
;New York University
United States of America
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H39 N12 O11 S4'
_chemical_formula_weight         908.00

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                   7.5436(11)
_cell_length_b                   14.768(2)
_cell_length_c                   18.565(3)
_cell_angle_alpha                91.078(3)
_cell_angle_beta                 96.757(2)
_cell_angle_gamma                94.637(3)
_cell_volume                     2046.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5929
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.90

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             946
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.305
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31243
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.384
_diffrn_reflns_theta_max         25.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7541
_reflns_number_gt                4990
_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 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0836P)²+0.0333P] 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         7541
_refine_ls_number_parameters     515
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.43333(9) 0.87940(5) 0.13858(4) 0.0238(2) Uani 1 1 d . . . . .
S2 S 0.20119(9) 0.16860(5) 0.20269(4) 0.0247(2) Uani 1 1 d . . . . .
S3 S 0.87603(10) 0.14495(5) 0.53215(4) 0.0257(2) Uani 1 1 d . . . . .
O1 O 0.5853(2) 0.88722(14) 0.09650(11) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.4750(3) 0.92025(14) 0.21135(10) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.2719(2) 0.91208(14) 0.09954(11) 0.0269(5) Uani 1 1 d . . . . .
O4 O 0.3700(3) 0.14107(15) 0.23846(11) 0.0279(5) Uani 1 1 d . . . . .
O5 O 0.0533(3) 0.15166(14) 0.24614(11) 0.0273(5) Uani 1 1 d . . . . .
O6 O 0.1620(3) 0.13065(14) 0.12888(11) 0.0268(5) Uani 1 1 d . . . . .
O7 O 1.0466(3) 0.12096(14) 0.56924(11) 0.0280(5) Uani 1 1 d . . . . .
O8 O 0.7294(3) 0.13013(15) 0.57637(11) 0.0289(5) Uani 1 1 d . . . . .
O9 O 0.8380(3) 0.10206(14) 0.46001(11) 0.0280(5) Uani 1 1 d . . . . .
C1 C 0.3837(4) 0.7624(2) 0.15019(15) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.3726(4) 0.7021(2) 0.09050(16) 0.0277(7) Uani 1 1 d . . . . .
H2 H 0.388546 0.724401 0.043842 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3386(4) 0.6106(2) 0.09955(16) 0.0280(7) Uani 1 1 d . . . . .
H3 H 0.331942 0.570149 0.058713 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3133(4) 0.5752(2) 0.16734(16) 0.0250(7) Uani 1 1 d . . . . .
C5 C 0.3205(4) 0.6369(2) 0.22594(16) 0.0268(7) Uani 1 1 d . . . . .
H5 H 0.301094 0.614904 0.272377 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3553(4) 0.7292(2) 0.21756(16) 0.0246(7) Uani 1 1 d . . . . .
H6 H 0.359796 0.769894 0.258074 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2323(4) 0.2876(2) 0.19405(15) 0.0235(7) Uani 1 1 d . . . . .
C8 C 0.1519(4) 0.3468(2) 0.23672(16) 0.0289(8) Uani 1 1 d . . . . .
H8 H 0.078478 0.323611 0.271477 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1790(4) 0.4394(2) 0.22848(16) 0.0269(7) Uani 1 1 d . . . . .
H9 H 0.125110 0.479486 0.258332 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2845(4) 0.4755(2) 0.17695(16) 0.0257(7) Uani 1 1 d . . . . .
C11 C 0.3650(4) 0.4143(2) 0.13504(16) 0.0278(8) Uani 1 1 d . . . . .
H11 H 0.438612 0.436998 0.100167 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3394(4) 0.3222(2) 0.14342(16) 0.0265(7) Uani 1 1 d . . . . .
H12 H 0.395281 0.281904 0.114435 0.032 Uiso 1 1 calc R U . . .
C13 C 0.9138(5) 0.2655(2) 0.5188(2) 0.0243(8) Uani 0.5 1 d G . P A -1
C14 C 0.8468(5) 0.3275(3) 0.5637(2) 0.0243(8) Uani 0.5 1 d G . P A -1
H14 H 0.774585 0.306459 0.599606 0.029 Uiso 0.5 1 calc R U P A -1
C15 C 0.8854(5) 0.4202(3) 0.5561(2) 0.0243(8) Uani 0.5 1 d G . P A -1
H15 H 0.839560 0.462538 0.586759 0.029 Uiso 0.5 1 calc R U P A -1
C16 C 0.9910(5) 0.4509(2) 0.5036(2) 0.0243(8) Uani 0.5 1 d G . P A -1
C17 C 1.0580(5) 0.3890(3) 0.4587(2) 0.0243(8) Uani 0.5 1 d G . P A -1
H17 H 1.130197 0.410008 0.422828 0.029 Uiso 0.5 1 calc R U P A -1
C18 C 1.0194(5) 0.2963(3) 0.4663(2) 0.0243(8) Uani 0.5 1 d G . P A -1
H18 H 1.065224 0.253929 0.435674 0.029 Uiso 0.5 1 calc R U P A -1
C19 C 1.0410(6) 0.5527(2) 0.4966(2) 0.0262(8) Uani 0.5 1 d G . P A -1
C20 C 1.0775(6) 0.5866(3) 0.43014(18) 0.0262(8) Uani 0.5 1 d G . P A -1
H20 H 1.079688 0.546249 0.389873 0.031 Uiso 0.5 1 calc R U P A -1
C21 C 1.1110(6) 0.6797(3) 0.42259(17) 0.0262(8) Uani 0.5 1 d G . P A -1
H21 H 1.136019 0.702930 0.377153 0.031 Uiso 0.5 1 calc R U P A -1
C22 C 1.1079(6) 0.7388(2) 0.4815(2) 0.0262(8) Uani 0.5 1 d G . P A -1
C23 C 1.0713(6) 0.7048(3) 0.54798(19) 0.0262(8) Uani 0.5 1 d G . P A -1
H23 H 1.069148 0.745211 0.588252 0.031 Uiso 0.5 1 calc R U P A -1
C24 C 1.0378(6) 0.6118(3) 0.55554(17) 0.0262(8) Uani 0.5 1 d G . P A -1
H24 H 1.012815 0.588529 0.600974 0.031 Uiso 0.5 1 calc R U P A -1
N1 N 1.0512(3) 0.06670(18) 0.82910(13) 0.0274(6) Uani 1 1 d . . . . .
H1A H 0.959898 0.060286 0.854553 0.033 Uiso 1 1 calc R U . . .
H1B H 1.161364 0.067637 0.850982 0.033 Uiso 1 1 calc R U . . .
N2 N 1.1607(3) 0.0865(2) 0.71974(14) 0.0358(7) Uani 1 1 d . . . . .
H2A H 1.270934 0.088712 0.741689 0.043 Uiso 1 1 calc R U . . .
H2B H 1.141618 0.091985 0.672401 0.043 Uiso 1 1 calc R U . . .
N3 N 0.8577(3) 0.07356(18) 0.72494(13) 0.0280(6) Uani 1 1 d . . . . .
H3A H 0.766067 0.067160 0.750223 0.034 Uiso 1 1 calc R U . . .
H3B H 0.839326 0.079065 0.677588 0.034 Uiso 1 1 calc R U . . .
C25 C 1.0229(4) 0.0749(2) 0.75809(16) 0.0252(7) Uani 1 1 d . . . . .
N4 N 0.7961(3) 0.10127(18) 0.05828(13) 0.0301(6) Uani 1 1 d . . . . .
H4A H 0.906003 0.103497 0.080648 0.036 Uiso 1 1 calc R U . . .
H4B H 0.777042 0.093879 0.010770 0.036 Uiso 1 1 calc R U . . .
N5 N 0.6878(3) 0.12013(18) 0.16727(13) 0.0299(6) Uani 1 1 d . . . . .
H5A H 0.797547 0.122373 0.189759 0.036 Uiso 1 1 calc R U . . .
H5B H 0.596859 0.125278 0.192297 0.036 Uiso 1 1 calc R U . . .
N6 N 0.4938(3) 0.10568(17) 0.06221(13) 0.0277(6) Uani 1 1 d . . . . .
H6A H 0.402919 0.110845 0.087291 0.033 Uiso 1 1 calc R U . . .
H6B H 0.474779 0.098284 0.014699 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6596(4) 0.1090(2) 0.09608(16) 0.0249(7) Uani 1 1 d . . . . .
N7 N 0.4733(3) 0.1048(2) 0.38793(14) 0.0362(7) Uani 1 1 d . . . . .
H7A H 0.452989 0.109774 0.340568 0.043 Uiso 1 1 calc R U . . .
H7B H 0.583854 0.104983 0.409236 0.043 Uiso 1 1 calc R U . . .
N8 N 0.1718(3) 0.09705(18) 0.39470(14) 0.0300(6) Uani 1 1 d . . . . .
H8A H 0.152076 0.101997 0.347321 0.036 Uiso 1 1 calc R U . . .
H8B H 0.081197 0.091985 0.420578 0.036 Uiso 1 1 calc R U . . .
N9 N 0.3673(3) 0.09013(19) 0.49839(13) 0.0314(7) Uani 1 1 d . . . . .
H9A H 0.477672 0.090476 0.519981 0.038 Uiso 1 1 calc R U . . .
H9B H 0.276541 0.085067 0.524203 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3378(4) 0.0972(2) 0.42701(16) 0.0265(7) Uani 1 1 d . . . . .
S4 S 0.82871(10) 0.68040(6) 0.16355(4) 0.0310(2) Uani 1 1 d . . . . .
O10 O 0.6715(4) 0.35970(18) 0.28674(13) 0.0519(7) Uani 1 1 d . . . . .
O11 O 0.5052(5) 0.3506(2) 0.37437(15) 0.0834(11) Uani 1 1 d . . . . .
N10 N 0.7567(3) 0.51942(19) 0.23500(14) 0.0307(6) Uani 1 1 d D . . . .
H10N H 0.737(4) 0.4611(7) 0.2319(18) 0.037 Uiso 1 1 d D U . . .
N11 N 0.5969(5) 0.3954(2) 0.33503(16) 0.0502(9) Uani 1 1 d . . . . .
N12 N 0.7899(4) 0.3445(2) 0.09370(15) 0.0384(7) Uani 1 1 d . . . . .
C28 C 0.7991(4) 0.5647(2) 0.17323(16) 0.0263(7) Uani 1 1 d . . . . .
C29 C 0.8230(4) 0.5191(2) 0.10954(16) 0.0286(7) Uani 1 1 d . . . . .
C30 C 0.8632(4) 0.5800(2) 0.05379(17) 0.0300(8) Uani 1 1 d . . . . .
H30 H 0.882975 0.559894 0.006723 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8706(4) 0.6686(2) 0.07369(17) 0.0297(8) Uani 1 1 d . . . . .
C32 C 0.9097(4) 0.7511(2) 0.03099(17) 0.0337(8) Uani 1 1 d . . . . .
H32A H 0.938151 0.732561 -0.017007 0.051 Uiso 1 1 calc R U . . .
H32B H 1.012052 0.788507 0.056528 0.051 Uiso 1 1 calc R U . . .
H32C H 0.804645 0.786437 0.025441 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8067(4) 0.4224(3) 0.10121(16) 0.0290(8) Uani 1 1 d . . . . .
C34 C 0.7031(4) 0.5522(2) 0.29840(16) 0.0293(8) Uani 1 1 d . . . . .
C35 C 0.6216(5) 0.4941(2) 0.34683(17) 0.0375(8) Uani 1 1 d . . . . .
C36 C 0.5614(6) 0.5278(3) 0.40887(19) 0.0517(11) Uani 1 1 d . . . . .
H36 H 0.505544 0.486906 0.439861 0.062 Uiso 1 1 calc R U . . .
C37 C 0.5807(5) 0.6187(3) 0.42645(19) 0.0448(10) Uani 1 1 d . . . . .
H37 H 0.535793 0.641258 0.468387 0.054 Uiso 1 1 calc R U . . .
C38 C 0.6672(4) 0.6773(2) 0.38188(17) 0.0327(8) Uani 1 1 d . . . . .
H38 H 0.686024 0.740395 0.394226 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7260(4) 0.6443(2) 0.31959(17) 0.0318(8) Uani 1 1 d . . . . .
H39 H 0.784528 0.685812 0.289834 0.038 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 1.458(2) . ?
S1 O1 1.460(2) . ?
S1 O3 1.463(2) . ?
S1 C1 1.761(3) . ?
S2 O4 1.457(2) . ?
S2 O6 1.459(2) . ?
S2 O5 1.460(2) . ?
S2 C7 1.766(3) . ?
S3 O9 1.458(2) . ?
S3 O8 1.458(2) . ?
S3 O7 1.459(2) . ?
S3 C13 1.807(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 C10 1.488(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.388(4) . ?
C7 C8 1.391(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(4) . ?
C11 C12 1.373(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 C19 1.530(3) . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N1 C25 1.320(4) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C25 1.329(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 C25 1.322(4) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C26 1.324(4) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C26 1.319(4) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 C26 1.330(4) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N7 C27 1.320(4) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N8 C27 1.323(4) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 C27 1.325(4) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
S4 C28 1.720(3) . ?
S4 C31 1.742(3) . ?
O10 N11 1.244(4) . ?
O11 N11 1.230(4) . ?
N10 C34 1.381(4) . ?
N10 C28 1.395(4) . ?
N10 H10N 0.862(10) . ?
N11 C35 1.464(5) . ?
N12 C33 1.152(4) . ?
C28 C29 1.387(4) . ?
C29 C33 1.427(5) . ?
C29 C30 1.428(4) . ?
C30 C31 1.348(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.494(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C39 1.400(5) . ?
C34 C35 1.413(5) . ?
C35 C36 1.385(5) . ?
C36 C37 1.368(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 H39 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
O2 S1 O1 113.01(12) . . ?
O2 S1 O3 112.22(12) . . ?
O1 S1 O3 112.37(12) . . ?
O2 S1 C1 106.14(13) . . ?
O1 S1 C1 106.33(13) . . ?
O3 S1 C1 106.13(13) . . ?
O4 S2 O6 111.70(12) . . ?
O4 S2 O5 112.63(12) . . ?
O6 S2 O5 113.26(12) . . ?
O4 S2 C7 106.08(13) . . ?
O6 S2 C7 105.89(13) . . ?
O5 S2 C7 106.64(13) . . ?
O9 S3 O8 113.49(12) . . ?
O9 S3 O7 111.63(12) . . ?
O8 S3 O7 112.54(12) . . ?
O9 S3 C13 106.41(17) . . ?
O8 S3 C13 108.40(16) . . ?
O7 S3 C13 103.64(16) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 S1 121.0(2) . . ?
C2 C1 S1 119.5(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C10 121.3(3) . . ?
C3 C4 C10 121.1(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 119.6(3) . . ?
C12 C7 S2 119.0(2) . . ?
C8 C7 S2 121.4(2) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 C4 121.6(3) . . ?
C11 C10 C4 120.7(3) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 S3 120.2(3) . . ?
C18 C13 S3 119.6(3) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C19 119.4(2) . . ?
C15 C16 C19 120.6(2) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C16 120.0(2) . . ?
C24 C19 C16 119.9(2) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C25 N1 H1A 120.0 . . ?
C25 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C25 N2 H2A 120.0 . . ?
C25 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C25 N3 H3A 120.0 . . ?
C25 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N1 C25 N3 120.2(3) . . ?
N1 C25 N2 120.1(3) . . ?
N3 C25 N2 119.6(3) . . ?
C26 N4 H4A 120.0 . . ?
C26 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C26 N5 H5A 120.0 . . ?
C26 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C26 N6 H6A 120.0 . . ?
C26 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
N5 C26 N4 120.2(3) . . ?
N5 C26 N6 119.9(3) . . ?
N4 C26 N6 119.9(3) . . ?
C27 N7 H7A 120.0 . . ?
C27 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C27 N8 H8A 120.0 . . ?
C27 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C27 N9 H9A 120.0 . . ?
C27 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
N7 C27 N8 119.7(3) . . ?
N7 C27 N9 120.4(3) . . ?
N8 C27 N9 119.9(3) . . ?
C28 S4 C31 92.61(15) . . ?
C34 N10 C28 130.4(3) . . ?
C34 N10 H10N 110(2) . . ?
C28 N10 H10N 118(2) . . ?
O11 N11 O10 122.4(3) . . ?
O11 N11 C35 118.5(3) . . ?
O10 N11 C35 119.1(3) . . ?
C29 C28 N10 122.5(3) . . ?
C29 C28 S4 110.6(2) . . ?
N10 C28 S4 126.9(2) . . ?
C28 C29 C33 123.4(3) . . ?
C28 C29 C30 112.1(3) . . ?
C33 C29 C30 124.5(3) . . ?
C31 C30 C29 114.2(3) . . ?
C31 C30 H30 122.9 . . ?
C29 C30 H30 122.9 . . ?
C30 C31 C32 129.6(3) . . ?
C30 C31 S4 110.4(2) . . ?
C32 C31 S4 120.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N12 C33 C29 178.5(3) . . ?
N10 C34 C39 122.9(3) . . ?
N10 C34 C35 121.7(3) . . ?
C39 C34 C35 115.3(3) . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 N11 116.1(3) . . ?
C34 C35 N11 122.4(3) . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 118.7(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 122.8(3) . . ?
C38 C39 H39 118.6 . . ?
C34 C39 H39 118.6 . . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_19mdw12h
_database_code_depnum_ccdc_archive 'CCDC 1992987'
loop_
_audit_author_name
_audit_author_address
'Chunhua Tony Hu'
;New York University
United States of America
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 N9 O8 S3'
_chemical_formula_weight         717.80

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   14.4038(11)
_cell_length_b                   13.1032(10)
_cell_length_c                   34.569(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6524.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8960
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      25.72

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.291
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74912
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.178
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6675
_reflns_number_gt                5225
_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 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0468P)²+12.9828P] 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         6675
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.37986(5) 0.65389(5) 0.06702(2) 0.01851(17) Uani 1 1 d . . . . .
S2 S 0.36860(5) 0.64728(5) 0.44079(2) 0.01871(17) Uani 1 1 d . . . . .
O1 O 0.37934(13) 0.54545(15) 0.05659(6) 0.0209(4) Uani 1 1 d . . . . .
O2 O 0.29392(13) 0.70573(15) 0.05633(6) 0.0209(4) Uani 1 1 d . . . . .
O3 O 0.46234(13) 0.70642(15) 0.05281(6) 0.0218(4) Uani 1 1 d . . . . .
O4 O 0.37178(13) 0.53891(15) 0.45114(6) 0.0210(4) Uani 1 1 d . . . . .
O5 O 0.28812(13) 0.69926(15) 0.45711(6) 0.0222(4) Uani 1 1 d . . . . .
O6 O 0.45584(13) 0.69919(15) 0.44957(6) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.38603(18) 0.6567(2) 0.11817(8) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.46349(19) 0.6163(2) 0.13698(9) 0.0208(6) Uani 1 1 d . . . . .
H2 H 0.513943 0.589665 0.122426 0.025 Uiso 1 1 calc R U . . .
C3 C 0.46619(19) 0.6153(2) 0.17686(9) 0.0220(6) Uani 1 1 d . . . . .
H3 H 0.519129 0.587919 0.189566 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3926(2) 0.6537(2) 0.19913(9) 0.0207(6) Uani 1 1 d . . . . .
C5 C 0.3158(2) 0.6949(2) 0.17967(9) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.265443 0.722262 0.194106 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3125(2) 0.6962(2) 0.13979(9) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.260029 0.724140 0.126973 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3993(2) 0.6494(2) 0.24143(9) 0.0228(6) Uani 1 1 d . . . . .
H7 H 0.458286 0.631991 0.251832 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3315(2) 0.6672(2) 0.26694(9) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.272361 0.685607 0.256931 0.027 Uiso 1 1 calc R U . . .
C9 C 0.35581(19) 0.6518(2) 0.38991(8) 0.0193(6) Uani 1 1 d . . . . .
C10 C 0.4340(2) 0.6382(2) 0.36682(9) 0.0221(6) Uani 1 1 d . . . . .
H10 H 0.492558 0.625256 0.378459 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4267(2) 0.6434(2) 0.32724(9) 0.0236(6) Uani 1 1 d . . . . .
H11 H 0.480720 0.635114 0.311816 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3408(2) 0.6608(2) 0.30917(9) 0.0207(6) Uani 1 1 d . . . . .
C13 C 0.26240(19) 0.6707(2) 0.33297(8) 0.0208(6) Uani 1 1 d . . . . .
H13 H 0.203174 0.680135 0.321415 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2693(2) 0.6670(2) 0.37284(9) 0.0214(6) Uani 1 1 d . . . . .
H14 H 0.215547 0.674766 0.388467 0.026 Uiso 1 1 calc R U . . .
C15 C 0.12733(19) 0.4802(2) 0.04262(8) 0.0208(6) Uani 1 1 d . . . . .
N1 N 0.04767(16) 0.42951(19) 0.04006(7) 0.0229(5) Uani 1 1 d . . . . .
H1A H 0.047649 0.362349 0.040080 0.027 Uiso 1 1 calc R U . . .
H1B H -0.005075 0.463103 0.038355 0.027 Uiso 1 1 calc R U . . .
N2 N 0.12687(17) 0.58205(19) 0.04298(8) 0.0254(6) Uani 1 1 d . . . . .
H2A H 0.179449 0.615862 0.044935 0.030 Uiso 1 1 calc R U . . .
H2B H 0.073996 0.615384 0.041271 0.030 Uiso 1 1 calc R U . . .
N3 N 0.20727(16) 0.43022(19) 0.04520(7) 0.0239(6) Uani 1 1 d . . . . .
H3A H 0.207752 0.363061 0.045237 0.029 Uiso 1 1 calc R U . . .
H3B H 0.259785 0.464257 0.046886 0.029 Uiso 1 1 calc R U . . .
C16 C 0.12311(19) 0.4729(2) 0.46479(8) 0.0190(6) Uani 1 1 d . . . . .
N4 N 0.04365(16) 0.42207(19) 0.46268(7) 0.0231(6) Uani 1 1 d . . . . .
H4A H -0.009217 0.455485 0.461127 0.028 Uiso 1 1 calc R U . . .
H4B H 0.043796 0.354913 0.462837 0.028 Uiso 1 1 calc R U . . .
N5 N 0.12282(17) 0.57430(19) 0.46455(8) 0.0240(6) Uani 1 1 d . . . . .
H5A H 0.069931 0.607668 0.462998 0.029 Uiso 1 1 calc R U . . .
H5B H 0.175512 0.608085 0.465950 0.029 Uiso 1 1 calc R U . . .
N6 N 0.20337(16) 0.42274(19) 0.46777(7) 0.0218(5) Uani 1 1 d . . . . .
H6A H 0.203742 0.355601 0.468341 0.026 Uiso 1 1 calc R U . . .
H6B H 0.255932 0.456770 0.469159 0.026 Uiso 1 1 calc R U . . .
S3 S 0.40309(5) 0.34968(6) 0.20791(2) 0.02541(19) Uani 1 1 d . . . . .
O7 O 0.14894(16) 0.44238(19) 0.31536(7) 0.0352(6) Uani 1 1 d . . . . .
O8 O 0.17002(17) 0.4320(2) 0.37695(7) 0.0408(6) Uani 1 1 d . . . . .
N7 N 0.19968(19) 0.4282(2) 0.34376(8) 0.0284(6) Uani 1 1 d . . . . .
N8 N 0.28551(19) 0.4114(2) 0.26774(8) 0.0257(6) Uani 1 1 d . . . . .
H8A H 0.226(3) 0.429(3) 0.2727(9) 0.026(9) Uiso 1 1 d . . . . .
N9 N 0.11299(19) 0.5579(3) 0.22355(9) 0.0376(7) Uani 1 1 d . . . . .
C17 C 0.2983(2) 0.4073(2) 0.33799(9) 0.0253(7) Uani 1 1 d . . . . .
C18 C 0.3508(2) 0.3929(2) 0.37132(9) 0.0285(7) Uani 1 1 d . . . . .
H18 H 0.321927 0.397691 0.395969 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4443(2) 0.3718(2) 0.36882(10) 0.0322(8) Uani 1 1 d . . . . .
H19 H 0.479921 0.359863 0.391496 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4853(2) 0.3683(3) 0.33256(10) 0.0306(7) Uani 1 1 d . . . . .
H20 H 0.550126 0.355749 0.330771 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4349(2) 0.3825(2) 0.29881(9) 0.0259(7) Uani 1 1 d . . . . .
H21 H 0.465271 0.379972 0.274442 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3384(2) 0.4007(2) 0.30064(9) 0.0233(6) Uani 1 1 d . . . . .
C23 C 0.2529(2) 0.4517(2) 0.20102(9) 0.0240(6) Uani 1 1 d . . . . .
C24 C 0.2855(2) 0.4353(2) 0.16268(9) 0.0249(7) Uani 1 1 d . . . . .
H24 H 0.253996 0.459220 0.140292 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3661(2) 0.3821(2) 0.16143(9) 0.0259(7) Uani 1 1 d . . . . .
C26 C 0.3087(2) 0.4095(2) 0.22919(9) 0.0225(6) Uani 1 1 d . . . . .
C27 C 0.4224(2) 0.3542(3) 0.12671(9) 0.0304(7) Uani 1 1 d . . . . .
H27A H 0.400315 0.392995 0.104281 0.046 Uiso 1 1 calc R U . . .
H27B H 0.415898 0.281011 0.121579 0.046 Uiso 1 1 calc R U . . .
H27C H 0.487803 0.370366 0.131496 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1739(2) 0.5110(2) 0.21208(9) 0.0265(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.458(2) . ?
S1 O2 1.460(2) . ?
S1 O1 1.466(2) . ?
S1 C1 1.771(3) . ?
S2 O5 1.458(2) . ?
S2 O6 1.461(2) . ?
S2 O4 1.465(2) . ?
S2 C9 1.769(3) . ?
C1 C6 1.395(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(4) . ?
C4 C7 1.467(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.337(4) . ?
C7 H7 0.9500 . ?
C8 C12 1.468(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N3 1.328(4) . ?
C15 N1 1.329(4) . ?
C15 N2 1.335(4) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C16 N4 1.327(4) . ?
C16 N5 1.328(4) . ?
C16 N6 1.334(4) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
S3 C26 1.733(3) . ?
S3 C25 1.745(3) . ?
O7 N7 1.238(3) . ?
O8 N7 1.225(3) . ?
N7 C17 1.461(4) . ?
N8 C26 1.374(4) . ?
N8 C22 1.376(4) . ?
N8 H8A 0.90(4) . ?
N9 C28 1.142(4) . ?
C17 C18 1.391(4) . ?
C17 C22 1.417(4) . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(4) . ?
C21 H21 0.9500 . ?
C23 C26 1.379(4) . ?
C23 C24 1.422(4) . ?
C23 C28 1.429(4) . ?
C24 C25 1.356(4) . ?
C24 H24 0.9500 . ?
C25 C27 1.493(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O2 112.70(12) . . ?
O3 S1 O1 112.25(12) . . ?
O2 S1 O1 112.61(12) . . ?
O3 S1 C1 106.61(12) . . ?
O2 S1 C1 106.60(12) . . ?
O1 S1 C1 105.43(12) . . ?
O5 S2 O6 112.71(12) . . ?
O5 S2 O4 112.53(12) . . ?
O6 S2 O4 111.95(12) . . ?
O5 S2 C9 106.63(13) . . ?
O6 S2 C9 106.30(13) . . ?
O4 S2 C9 106.15(13) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 S1 120.3(2) . . ?
C2 C1 S1 119.8(2) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C7 123.0(3) . . ?
C3 C4 C7 118.9(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8 C7 C4 127.0(3) . . ?
C8 C7 H7 116.5 . . ?
C4 C7 H7 116.5 . . ?
C7 C8 C12 125.3(3) . . ?
C7 C8 H8 117.3 . . ?
C12 C8 H8 117.3 . . ?
C10 C9 C14 119.9(3) . . ?
C10 C9 S2 118.8(2) . . ?
C14 C9 S2 121.3(2) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 C8 120.2(3) . . ?
C11 C12 C8 122.2(3) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
N3 C15 N1 120.5(3) . . ?
N3 C15 N2 119.8(3) . . ?
N1 C15 N2 119.7(3) . . ?
C15 N1 H1A 120.0 . . ?
C15 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C15 N2 H2A 120.0 . . ?
C15 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C15 N3 H3A 120.0 . . ?
C15 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N4 C16 N5 120.0(3) . . ?
N4 C16 N6 120.3(3) . . ?
N5 C16 N6 119.8(3) . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C16 N5 H5A 120.0 . . ?
C16 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C16 N6 H6A 120.0 . . ?
C16 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C26 S3 C25 92.40(15) . . ?
O8 N7 O7 122.1(3) . . ?
O8 N7 C17 118.3(3) . . ?
O7 N7 C17 119.6(3) . . ?
C26 N8 C22 131.6(3) . . ?
C26 N8 H8A 115(2) . . ?
C22 N8 H8A 113(2) . . ?
C18 C17 C22 121.7(3) . . ?
C18 C17 N7 116.1(3) . . ?
C22 C17 N7 122.2(3) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N8 C22 C21 121.7(3) . . ?
N8 C22 C17 121.4(3) . . ?
C21 C22 C17 116.9(3) . . ?
C26 C23 C24 113.9(3) . . ?
C26 C23 C28 119.6(3) . . ?
C24 C23 C28 126.4(3) . . ?
C25 C24 C23 113.0(3) . . ?
C25 C24 H24 123.5 . . ?
C23 C24 H24 123.5 . . ?
C24 C25 C27 128.1(3) . . ?
C24 C25 S3 110.9(2) . . ?
C27 C25 S3 121.0(2) . . ?
N8 C26 C23 122.3(3) . . ?
N8 C26 S3 127.7(2) . . ?
C23 C26 S3 109.8(2) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 C23 175.1(3) . . ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_18mdw9l
_database_code_depnum_ccdc_archive 'CCDC 1992985'
loop_
_audit_author_name
_audit_author_address
'Chunhua Tony Hu'
;New York University
United States of America
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H33 N9 O8 S3'
_chemical_formula_weight         719.81

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           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

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

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

_cell_length_a                   17.657(3)
_cell_length_b                   14.581(2)
_cell_length_c                   13.1035(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.786(2)
_cell_angle_gamma                90
_cell_volume                     3261.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5393
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      22.99

_exptl_crystal_description       slab
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.291
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40997
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.193
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12366
_reflns_number_gt                9703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0486P)²] 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_abs_structure_details 
;
 Flack x determined using 3764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         12366
_refine_ls_number_parameters     875
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.87528(9) 0.63090(10) 0.52935(12) 0.0212(4) Uani 1 1 d . . . . .
S2 S 0.11854(9) 0.61789(10) 0.27110(12) 0.0203(4) Uani 1 1 d . . . . .
O1 O 0.9048(2) 0.7119(3) 0.4872(3) 0.0248(10) Uani 1 1 d . . . . .
O2 O 0.8954(2) 0.5460(3) 0.4839(3) 0.0241(10) Uani 1 1 d . . . . .
O3 O 0.8977(2) 0.6297(3) 0.6447(3) 0.0261(10) Uani 1 1 d . . . . .
O4 O 0.0971(2) 0.6210(3) 0.3718(3) 0.0236(10) Uani 1 1 d . . . . .
O5 O 0.1004(2) 0.7040(3) 0.2127(3) 0.0226(10) Uani 1 1 d . . . . .
O6 O 0.0856(2) 0.5387(3) 0.2077(3) 0.0238(10) Uani 1 1 d . . . . .
C1 C 0.7723(4) 0.6388(4) 0.4920(5) 0.0215(14) Uani 1 1 d . . . . .
C2 C 0.7350(4) 0.7152(4) 0.5216(5) 0.0232(14) Uani 1 1 d . . . . .
H2 H 0.765253 0.763460 0.560650 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6548(4) 0.7204(4) 0.4944(5) 0.0234(14) Uani 1 1 d . . . . .
H3 H 0.630128 0.772759 0.514609 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6085(4) 0.6503(4) 0.4375(5) 0.0222(15) Uani 1 1 d . . . . .
C5 C 0.6457(4) 0.5752(4) 0.4084(5) 0.0252(15) Uani 1 1 d . . . . .
H5 H 0.615447 0.526896 0.369571 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7272(4) 0.5693(4) 0.4353(5) 0.0242(14) Uani 1 1 d . . . . .
H6 H 0.751926 0.517109 0.414620 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5204(4) 0.6619(4) 0.4100(5) 0.0240(14) Uani 1 1 d . . . . .
H7A H 0.506375 0.714632 0.361215 0.029 Uiso 1 1 calc R U . . .
H7B H 0.504957 0.677759 0.475366 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4724(4) 0.5793(4) 0.3596(5) 0.0271(15) Uani 1 1 d . . . . .
H8A H 0.490311 0.524966 0.404576 0.032 Uiso 1 1 calc R U . . .
H8B H 0.483351 0.567596 0.290322 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2218(4) 0.6055(4) 0.3012(5) 0.0214(14) Uani 1 1 d . . . . .
C10 C 0.2690(4) 0.6814(4) 0.3305(5) 0.0245(15) Uani 1 1 d . . . . .
H10 H 0.246026 0.739303 0.337104 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3485(4) 0.6738(4) 0.3499(5) 0.0254(15) Uani 1 1 d . . . . .
H11 H 0.380188 0.726896 0.368381 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3841(4) 0.5886(4) 0.3429(5) 0.0256(15) Uani 1 1 d . . . . .
C13 C 0.3354(4) 0.5125(4) 0.3196(5) 0.0243(15) Uani 1 1 d . . . . .
H13 H 0.358257 0.453525 0.319154 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2556(4) 0.5198(4) 0.2971(5) 0.0229(14) Uani 1 1 d . . . . .
H14 H 0.223536 0.466935 0.278876 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7910(4) 0.1043(4) 0.5035(5) 0.0214(14) Uani 1 1 d . . . . .
C16 C 0.7426(4) 0.1800(4) 0.4971(5) 0.0254(15) Uani 1 1 d . . . . .
H16 H 0.764896 0.238466 0.518294 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6623(4) 0.1714(4) 0.4603(5) 0.0249(15) Uani 1 1 d . . . . .
H17 H 0.630080 0.224240 0.454921 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6282(4) 0.0863(4) 0.4311(5) 0.0229(14) Uani 1 1 d . . . . .
C19 C 0.6765(4) 0.0106(4) 0.4417(5) 0.0239(14) Uani 1 1 d . . . . .
H19 H 0.653778 -0.048332 0.424746 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7574(4) 0.0180(4) 0.4763(5) 0.0239(15) Uani 1 1 d . . . . .
H20 H 0.789512 -0.034945 0.481439 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5408(4) 0.0753(4) 0.3854(5) 0.0260(15) Uani 1 1 d . . . . .
H21A H 0.522520 0.022551 0.420323 0.031 Uiso 1 1 calc R U . . .
H21B H 0.531010 0.060562 0.309426 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4923(4) 0.1598(4) 0.3976(5) 0.0247(15) Uani 1 1 d . . . . .
H22A H 0.507301 0.178652 0.472607 0.030 Uiso 1 1 calc R U . . .
H22B H 0.506932 0.210423 0.355999 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2418(4) 0.1378(4) 0.3038(5) 0.0191(14) Uani 1 1 d . . . . .
C24 C 0.2775(4) 0.2142(4) 0.3574(5) 0.0234(14) Uani 1 1 d . . . . .
H24 H 0.246882 0.262981 0.373641 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3580(4) 0.2190(4) 0.3871(5) 0.0245(15) Uani 1 1 d . . . . .
H25 H 0.382451 0.271572 0.424237 0.029 Uiso 1 1 calc R U . . .
C26 C 0.4045(4) 0.1489(4) 0.3641(5) 0.0231(15) Uani 1 1 d . . . . .
C27 C 0.3668(4) 0.0729(4) 0.3081(5) 0.0223(14) Uani 1 1 d . . . . .
H27 H 0.397156 0.024945 0.289661 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2855(4) 0.0666(4) 0.2791(5) 0.0242(15) Uani 1 1 d . . . . .
H28 H 0.260443 0.014095 0.242696 0.029 Uiso 1 1 calc R U . . .
S3 S 0.89338(9) 0.11856(10) 0.54490(12) 0.0212(4) Uani 1 1 d . . . . .
S4 S 0.13746(9) 0.13004(10) 0.26928(12) 0.0202(4) Uani 1 1 d . . . . .
O7 O 0.9101(2) 0.2045(3) 0.4988(3) 0.0253(10) Uani 1 1 d . . . . .
O8 O 0.9134(2) 0.1224(2) 0.6604(3) 0.0254(10) Uani 1 1 d . . . . .
O9 O 0.9280(2) 0.0398(3) 0.5057(3) 0.0246(10) Uani 1 1 d . . . . .
O10 O 0.1080(2) 0.2115(3) 0.2065(3) 0.0237(10) Uani 1 1 d . . . . .
O11 O 0.1151(2) 0.1290(3) 0.3693(3) 0.0233(10) Uani 1 1 d . . . . .
O12 O 0.1166(2) 0.0451(3) 0.2100(3) 0.0233(10) Uani 1 1 d . . . . .
S5 S 0.58896(10) 0.64897(11) 0.72956(14) 0.0290(4) Uani 1 1 d . . . . .
O13 O 0.2504(3) 0.4164(4) 0.5305(4) 0.0456(14) Uani 1 1 d . . . . .
O14 O 0.3749(3) 0.3991(3) 0.5560(4) 0.0399(12) Uani 1 1 d . . . . .
N1 N 0.3170(3) 0.4481(4) 0.5536(4) 0.0306(13) Uani 1 1 d . . . . .
N2 N 0.5650(4) 0.3592(4) 0.5178(5) 0.0442(16) Uani 1 1 d . . . . .
N3 N 0.4700(3) 0.5362(3) 0.6169(4) 0.0271(13) Uani 1 1 d D . . . .
H3N H 0.458(4) 0.487(3) 0.581(5) 0.06(3) Uiso 1 1 d D . . . .
C29 C 0.4026(4) 0.5864(4) 0.6112(5) 0.0257(15) Uani 1 1 d . . . . .
C30 C 0.3274(4) 0.5452(4) 0.5788(5) 0.0259(15) Uani 1 1 d . . . . .
C31 C 0.2605(4) 0.5946(5) 0.5744(5) 0.0292(16) Uani 1 1 d . . . . .
H31 H 0.211064 0.564862 0.553533 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2635(4) 0.6874(5) 0.6000(5) 0.0322(17) Uani 1 1 d . . . . .
H32 H 0.217280 0.721562 0.597637 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3363(4) 0.7276(5) 0.6289(5) 0.0323(16) Uani 1 1 d . . . . .
H33 H 0.339316 0.791069 0.645940 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4054(4) 0.6806(4) 0.6344(5) 0.0257(15) Uani 1 1 d . . . . .
H34 H 0.454266 0.711814 0.653696 0.031 Uiso 1 1 calc R U . . .
C35 C 0.5478(4) 0.5567(4) 0.6525(5) 0.0246(14) Uani 1 1 d . . . . .
C36 C 0.6063(4) 0.5008(4) 0.6342(5) 0.0261(15) Uani 1 1 d . . . . .
C37 C 0.6832(4) 0.5325(4) 0.6819(5) 0.0270(15) Uani 1 1 d . . . . .
H37 H 0.729201 0.500957 0.676637 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6846(4) 0.6129(4) 0.7361(5) 0.0282(15) Uani 1 1 d . . . . .
C39 C 0.7526(4) 0.6672(5) 0.7936(6) 0.0337(17) Uani 1 1 d . . . . .
H39A H 0.799304 0.647671 0.772047 0.051 Uiso 1 1 calc R U . . .
H39B H 0.760873 0.657471 0.869689 0.051 Uiso 1 1 calc R U . . .
H39C H 0.742772 0.732350 0.777341 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5864(4) 0.4214(4) 0.5708(6) 0.0323(16) Uani 1 1 d . . . . .
S6 S 0.41535(10) 0.15222(11) 0.66788(14) 0.0295(4) Uani 1 1 d . . . . .
O15 O 0.7521(3) -0.0869(3) 0.7108(4) 0.0444(13) Uani 1 1 d . . . . .
O16 O 0.6272(3) -0.1016(3) 0.6482(4) 0.0389(12) Uani 1 1 d . . . . .
N4 N 0.6857(4) -0.0539(4) 0.6870(4) 0.0307(14) Uani 1 1 d . . . . .
N5 N 0.4396(4) -0.1394(4) 0.4758(6) 0.0472(17) Uani 1 1 d . . . . .
N6 N 0.5342(3) 0.0368(4) 0.6402(4) 0.0279(13) Uani 1 1 d D . . . .
H6N H 0.549(4) -0.018(2) 0.629(6) 0.06(3) Uiso 1 1 d D . . . .
C41 C 0.6759(4) 0.0435(4) 0.7038(5) 0.0273(15) Uani 1 1 d . . . . .
C42 C 0.7452(4) 0.0926(5) 0.7466(5) 0.0295(16) Uani 1 1 d . . . . .
H42 H 0.794511 0.062576 0.760332 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7412(4) 0.1839(5) 0.7684(6) 0.0357(18) Uani 1 1 d . . . . .
H43 H 0.787572 0.217504 0.798594 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6692(4) 0.2269(5) 0.7463(5) 0.0343(17) Uani 1 1 d . . . . .
H44 H 0.667172 0.290424 0.761594 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5999(4) 0.1812(4) 0.7027(5) 0.0269(15) Uani 1 1 d . . . . .
H45 H 0.551489 0.213360 0.686642 0.032 Uiso 1 1 calc R U . . .
C46 C 0.6018(4) 0.0863(4) 0.6825(5) 0.0259(15) Uani 1 1 d . . . . .
C47 C 0.4562(4) 0.0588(4) 0.6206(5) 0.0262(15) Uani 1 1 d . . . . .
C48 C 0.3982(4) 0.0034(4) 0.5609(5) 0.0259(14) Uani 1 1 d . . . . .
C49 C 0.3216(4) 0.0362(4) 0.5543(5) 0.0284(15) Uani 1 1 d . . . . .
H49 H 0.275504 0.005281 0.516726 0.034 Uiso 1 1 calc R U . . .
C50 C 0.3205(4) 0.1167(4) 0.6074(5) 0.0285(15) Uani 1 1 d . . . . .
C51 C 0.2515(4) 0.1718(5) 0.6158(6) 0.0357(17) Uani 1 1 d . . . . .
H51A H 0.260336 0.236448 0.601933 0.053 Uiso 1 1 calc R U . . .
H51B H 0.243934 0.165511 0.687002 0.053 Uiso 1 1 calc R U . . .
H51C H 0.204699 0.149750 0.563987 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4175(4) -0.0761(4) 0.5130(5) 0.0300(16) Uani 1 1 d . . . . .
C53 C 0.0739(3) 0.3721(4) 0.4272(5) 0.0205(13) Uani 1 1 d . . . . .
N7 N 0.0789(3) 0.2939(3) 0.4797(4) 0.0244(12) Uani 1 1 d . . . . .
H7C H 0.083303 0.241794 0.447874 0.029 Uiso 1 1 calc R U . . .
H7D H 0.077742 0.294001 0.546476 0.029 Uiso 1 1 calc R U . . .
N8 N 0.0639(3) 0.4506(3) 0.4740(4) 0.0232(12) Uani 1 1 d . . . . .
H8C H 0.058464 0.502252 0.438181 0.028 Uiso 1 1 calc R U . . .
H8D H 0.062770 0.450777 0.540746 0.028 Uiso 1 1 calc R U . . .
N9 N 0.0756(3) 0.3722(3) 0.3270(4) 0.0238(12) Uani 1 1 d . . . . .
H9A H 0.079995 0.320202 0.294960 0.029 Uiso 1 1 calc R U . . .
H9B H 0.072243 0.424341 0.292223 0.029 Uiso 1 1 calc R U . . .
C54 C 0.0913(4) 0.8771(4) 0.4254(5) 0.0242(14) Uani 1 1 d . . . . .
N10 N 0.0950(3) 0.8769(3) 0.3249(4) 0.0253(12) Uani 1 1 d . . . . .
H10A H 0.090907 0.824913 0.289735 0.030 Uiso 1 1 calc R U . . .
H10B H 0.101469 0.928712 0.293740 0.030 Uiso 1 1 calc R U . . .
N11 N 0.0816(3) 0.7997(3) 0.4723(4) 0.0242(12) Uani 1 1 d . . . . .
H11A H 0.079153 0.800034 0.538526 0.029 Uiso 1 1 calc R U . . .
H11B H 0.077546 0.747620 0.437354 0.029 Uiso 1 1 calc R U . . .
N12 N 0.0975(3) 0.9565(3) 0.4771(4) 0.0266(13) Uani 1 1 d . . . . .
H12A H 0.095170 0.957599 0.543386 0.032 Uiso 1 1 calc R U . . .
H12B H 0.104004 1.007778 0.445033 0.032 Uiso 1 1 calc R U . . .
C55 C 0.9292(3) 0.8734(4) 0.7295(5) 0.0223(14) Uani 1 1 d . . . . .
N13 N 0.9264(3) 0.8736(3) 0.6283(4) 0.0250(12) Uani 1 1 d . . . . .
H13A H 0.921736 0.821592 0.593249 0.030 Uiso 1 1 calc R U . . .
H13B H 0.929114 0.925768 0.595670 0.030 Uiso 1 1 calc R U . . .
N14 N 0.9250(3) 0.7949(3) 0.7785(4) 0.0252(12) Uani 1 1 d . . . . .
H14A H 0.920397 0.742897 0.743397 0.030 Uiso 1 1 calc R U . . .
H14B H 0.926900 0.794706 0.846306 0.030 Uiso 1 1 calc R U . . .
N15 N 0.9356(3) 0.9521(3) 0.7825(4) 0.0227(12) Uani 1 1 d . . . . .
H15A H 0.938033 1.004306 0.749887 0.027 Uiso 1 1 calc R U . . .
H15B H 0.937504 0.951822 0.850299 0.027 Uiso 1 1 calc R U . . .
C56 C 0.9104(4) 0.3783(4) 0.7124(5) 0.0232(14) Uani 1 1 d . . . . .
N16 N 0.9059(3) 0.3776(3) 0.6102(4) 0.0248(12) Uani 1 1 d . . . . .
H16A H 0.907044 0.325203 0.577287 0.030 Uiso 1 1 calc R U . . .
H16B H 0.901832 0.429557 0.574954 0.030 Uiso 1 1 calc R U . . .
N17 N 0.9166(3) 0.3001(3) 0.7657(4) 0.0245(12) Uani 1 1 d . . . . .
H17A H 0.917705 0.247586 0.732905 0.029 Uiso 1 1 calc R U . . .
H17B H 0.919554 0.300647 0.833733 0.029 Uiso 1 1 calc R U . . .
N18 N 0.9052(3) 0.4576(3) 0.7611(4) 0.0268(12) Uani 1 1 d . . . . .
H18A H 0.898860 0.509206 0.725094 0.032 Uiso 1 1 calc R U . . .
H18B H 0.908195 0.458212 0.829114 0.032 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 1.455(4) . ?
S1 O2 1.456(4) . ?
S1 O3 1.462(4) . ?
S1 C1 1.762(7) . ?
S2 O6 1.455(4) . ?
S2 O5 1.462(4) . ?
S2 O4 1.463(4) . ?
S2 C9 1.773(7) . ?
C1 C6 1.382(8) . ?
C1 C2 1.399(8) . ?
C2 C3 1.372(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(8) . ?
C4 C7 1.514(9) . ?
C5 C6 1.394(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.524(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C12 1.524(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.380(8) . ?
C9 C14 1.391(8) . ?
C10 C11 1.366(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(9) . ?
C13 C14 1.369(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.385(9) . ?
C15 C20 1.399(8) . ?
C15 S3 1.762(6) . ?
C16 C17 1.382(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(9) . ?
C18 C21 1.514(9) . ?
C19 C20 1.387(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.532(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C26 1.508(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.381(8) . ?
C23 C24 1.381(8) . ?
C23 S4 1.785(6) . ?
C24 C25 1.376(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(8) . ?
C27 C28 1.390(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
S3 O7 1.454(4) . ?
S3 O9 1.455(4) . ?
S3 O8 1.465(4) . ?
S4 O12 1.459(4) . ?
S4 O10 1.462(4) . ?
S4 O11 1.462(4) . ?
S5 C35 1.727(6) . ?
S5 C38 1.749(7) . ?
O13 N1 1.228(7) . ?
O14 N1 1.242(7) . ?
N1 C30 1.455(8) . ?
N2 C40 1.146(8) . ?
N3 C35 1.367(8) . ?
N3 C29 1.383(8) . ?
N3 H3N 0.857(15) . ?
C29 C34 1.406(9) . ?
C29 C30 1.420(9) . ?
C30 C31 1.372(9) . ?
C31 C32 1.392(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.384(9) . ?
C36 C40 1.416(9) . ?
C36 C37 1.420(9) . ?
C37 C38 1.369(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.474(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S6 C47 1.729(6) . ?
S6 C50 1.739(7) . ?
O15 N4 1.231(7) . ?
O16 N4 1.242(7) . ?
N4 C41 1.454(8) . ?
N5 C52 1.156(8) . ?
N6 C47 1.372(8) . ?
N6 C46 1.385(8) . ?
N6 H6N 0.859(15) . ?
C41 C42 1.404(9) . ?
C41 C46 1.411(9) . ?
C42 C43 1.367(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.412(9) . ?
C45 H45 0.9500 . ?
C47 C48 1.380(8) . ?
C48 C52 1.402(9) . ?
C48 C49 1.417(9) . ?
C49 C50 1.367(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.487(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 N9 1.322(8) . ?
C53 N7 1.323(7) . ?
C53 N8 1.330(7) . ?
N7 H7C 0.8800 . ?
N7 H7D 0.8800 . ?
N8 H8C 0.8800 . ?
N8 H8D 0.8800 . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
C54 N11 1.317(7) . ?
C54 N12 1.331(8) . ?
C54 N10 1.336(8) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
C55 N13 1.313(8) . ?
C55 N14 1.325(8) . ?
C55 N15 1.331(7) . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N15 H15A 0.8800 . ?
N15 H15B 0.8800 . ?
C56 N16 1.322(8) . ?
C56 N17 1.328(8) . ?
C56 N18 1.334(8) . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
N17 H17A 0.8800 . ?
N17 H17B 0.8800 . ?
N18 H18A 0.8800 . ?
N18 H18B 0.8800 . ?

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 112.7(2) . . ?
O1 S1 O3 111.9(2) . . ?
O2 S1 O3 112.5(2) . . ?
O1 S1 C1 106.6(3) . . ?
O2 S1 C1 106.5(3) . . ?
O3 S1 C1 106.0(3) . . ?
O6 S2 O5 112.3(2) . . ?
O6 S2 O4 112.5(2) . . ?
O5 S2 O4 111.9(2) . . ?
O6 S2 C9 106.5(3) . . ?
O5 S2 C9 106.2(3) . . ?
O4 S2 C9 106.8(3) . . ?
C6 C1 C2 119.1(6) . . ?
C6 C1 S1 120.9(5) . . ?
C2 C1 S1 120.0(5) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.5(6) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.1(6) . . ?
C5 C4 C7 123.8(6) . . ?
C3 C4 C7 118.0(5) . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C4 C7 C8 116.0(5) . . ?
C4 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
C4 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C12 115.3(5) . . ?
C7 C8 H8A 108.4 . . ?
C12 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C12 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C14 119.8(6) . . ?
C10 C9 S2 119.6(5) . . ?
C14 C9 S2 120.6(5) . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 117.3(6) . . ?
C13 C12 C8 120.9(6) . . ?
C11 C12 C8 121.8(6) . . ?
C14 C13 C12 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 119.4(6) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C16 C15 C20 119.1(6) . . ?
C16 C15 S3 119.5(5) . . ?
C20 C15 S3 121.3(5) . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.2(6) . . ?
C19 C18 C21 119.8(6) . . ?
C17 C18 C21 122.0(6) . . ?
C18 C19 C20 121.9(6) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 119.2(6) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C18 C21 C22 114.5(5) . . ?
C18 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C18 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C26 C22 C21 116.5(5) . . ?
C26 C22 H22A 108.2 . . ?
C21 C22 H22A 108.2 . . ?
C26 C22 H22B 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C28 C23 C24 121.0(6) . . ?
C28 C23 S4 119.7(5) . . ?
C24 C23 S4 119.2(5) . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.7(6) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 117.8(6) . . ?
C25 C26 C22 118.6(6) . . ?
C27 C26 C22 123.5(6) . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C23 C28 C27 119.1(6) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
O7 S3 O9 112.7(2) . . ?
O7 S3 O8 112.0(2) . . ?
O9 S3 O8 112.5(2) . . ?
O7 S3 C15 105.9(3) . . ?
O9 S3 C15 106.8(3) . . ?
O8 S3 C15 106.3(3) . . ?
O12 S4 O10 112.6(2) . . ?
O12 S4 O11 112.3(2) . . ?
O10 S4 O11 112.0(2) . . ?
O12 S4 C23 107.0(3) . . ?
O10 S4 C23 106.7(3) . . ?
O11 S4 C23 105.7(3) . . ?
C35 S5 C38 93.0(3) . . ?
O13 N1 O14 121.4(6) . . ?
O13 N1 C30 118.6(6) . . ?
O14 N1 C30 119.9(6) . . ?
C35 N3 C29 132.7(5) . . ?
C35 N3 H3N 118(5) . . ?
C29 N3 H3N 109(5) . . ?
N3 C29 C34 121.5(6) . . ?
N3 C29 C30 121.3(6) . . ?
C34 C29 C30 117.2(6) . . ?
C31 C30 C29 121.3(6) . . ?
C31 C30 N1 116.4(6) . . ?
C29 C30 N1 122.2(6) . . ?
C30 C31 C32 121.4(6) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 117.2(6) . . ?
C33 C32 H32 121.4 . . ?
C31 C32 H32 121.4 . . ?
C32 C33 C34 123.6(6) . . ?
C32 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C33 C34 C29 119.3(6) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
N3 C35 C36 122.7(6) . . ?
N3 C35 S5 127.4(5) . . ?
C36 C35 S5 109.8(5) . . ?
C35 C36 C40 120.0(6) . . ?
C35 C36 C37 113.9(6) . . ?
C40 C36 C37 126.1(6) . . ?
C38 C37 C36 113.2(6) . . ?
C38 C37 H37 123.4 . . ?
C36 C37 H37 123.4 . . ?
C37 C38 C39 128.9(6) . . ?
C37 C38 S5 110.1(5) . . ?
C39 C38 S5 121.0(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 C36 175.2(8) . . ?
C47 S6 C50 92.5(3) . . ?
O15 N4 O16 121.6(6) . . ?
O15 N4 C41 119.1(6) . . ?
O16 N4 C41 119.4(6) . . ?
C47 N6 C46 132.4(5) . . ?
C47 N6 H6N 121(5) . . ?
C46 N6 H6N 107(5) . . ?
C42 C41 C46 121.5(6) . . ?
C42 C41 N4 115.7(6) . . ?
C46 C41 N4 122.8(6) . . ?
C43 C42 C41 119.6(7) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 119.5(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 122.6(7) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C44 C45 C46 119.3(6) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
N6 C46 C41 120.7(6) . . ?
N6 C46 C45 121.8(6) . . ?
C41 C46 C45 117.5(6) . . ?
N6 C47 C48 122.2(6) . . ?
N6 C47 S6 127.4(5) . . ?
C48 C47 S6 110.3(5) . . ?
C47 C48 C52 120.5(6) . . ?
C47 C48 C49 113.4(6) . . ?
C52 C48 C49 126.1(6) . . ?
C50 C49 C48 113.3(6) . . ?
C50 C49 H49 123.4 . . ?
C48 C49 H49 123.4 . . ?
C49 C50 C51 128.3(6) . . ?
C49 C50 S6 110.5(5) . . ?
C51 C50 S6 121.2(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 C48 174.5(7) . . ?
N9 C53 N7 120.2(6) . . ?
N9 C53 N8 119.7(6) . . ?
N7 C53 N8 120.1(6) . . ?
C53 N7 H7C 120.0 . . ?
C53 N7 H7D 120.0 . . ?
H7C N7 H7D 120.0 . . ?
C53 N8 H8C 120.0 . . ?
C53 N8 H8D 120.0 . . ?
H8C N8 H8D 120.0 . . ?
C53 N9 H9A 120.0 . . ?
C53 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
N11 C54 N12 120.8(6) . . ?
N11 C54 N10 120.2(6) . . ?
N12 C54 N10 119.0(6) . . ?
C54 N10 H10A 120.0 . . ?
C54 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C54 N11 H11A 120.0 . . ?
C54 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C54 N12 H12A 120.0 . . ?
C54 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
N13 C55 N14 119.9(6) . . ?
N13 C55 N15 120.1(6) . . ?
N14 C55 N15 119.9(6) . . ?
C55 N13 H13A 120.0 . . ?
C55 N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
C55 N14 H14A 120.0 . . ?
C55 N14 H14B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C55 N15 H15A 120.0 . . ?
C55 N15 H15B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
N16 C56 N17 120.1(6) . . ?
N16 C56 N18 119.9(6) . . ?
N17 C56 N18 120.0(6) . . ?
C56 N16 H16A 120.0 . . ?
C56 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C56 N17 H17A 120.0 . . ?
C56 N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
C56 N18 H18A 120.0 . . ?
C56 N18 H18B 120.0 . . ?
H18A N18 H18B 120.0 . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_19mdw9h
_database_code_depnum_ccdc_archive 'CCDC 1992988'
loop_
_audit_author_name
_audit_author_address
'Chunhua Tony Hu'
;New York University
United States of America
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H33 N9 O10 S3'
_chemical_formula_weight         751.81

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

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

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

_cell_length_a                   7.3192(4)
_cell_length_b                   17.1147(9)
_cell_length_c                   27.6428(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3462.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4677
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.89

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49006
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.399
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6121
_reflns_number_gt                4652
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0379P)²+1.2675P] 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_abs_structure_details 
;
 Flack x determined using 1665 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6121
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.47736(16) 0.70003(7) 0.58518(4) 0.0266(3) Uani 1 1 d . . . . .
S2 S 0.52016(18) 0.04744(7) 0.23809(4) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.4966(4) 0.50347(17) 0.41108(11) 0.0298(7) Uani 1 1 d . . . . .
O2 O 0.5821(5) 0.3057(2) 0.37732(12) 0.0407(10) Uani 1 1 d . . . . .
O3 O 0.4797(5) 0.64970(18) 0.62812(10) 0.0280(7) Uani 1 1 d . . . . .
O4 O 0.3125(4) 0.7478(2) 0.58285(14) 0.0294(9) Uani 1 1 d . . . . .
O5 O 0.6423(4) 0.7482(2) 0.58157(13) 0.0276(8) Uani 1 1 d . . . . .
O6 O 0.6774(4) -0.0030(2) 0.24653(12) 0.0298(9) Uani 1 1 d . . . . .
O7 O 0.5178(5) 0.08081(18) 0.18953(10) 0.0314(8) Uani 1 1 d . . . . .
O8 O 0.3493(4) 0.0067(2) 0.24959(12) 0.0331(9) Uani 1 1 d . . . . .
C1 C 0.4770(7) 0.6383(3) 0.53429(16) 0.0255(11) Uani 1 1 d . . . . .
C2 C 0.4760(7) 0.6725(3) 0.48829(16) 0.0286(11) Uani 1 1 d . . . . .
H2 H 0.472235 0.727701 0.484964 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4806(7) 0.6259(3) 0.44830(16) 0.0287(11) Uani 1 1 d . . . . .
H3 H 0.479383 0.648682 0.416953 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4870(6) 0.5446(3) 0.45345(15) 0.0261(10) Uani 1 1 d . . . . .
C5 C 0.4845(7) 0.5107(3) 0.49875(17) 0.0302(11) Uani 1 1 d . . . . .
H5 H 0.486666 0.455465 0.501948 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4787(6) 0.5579(2) 0.53974(16) 0.0270(11) Uani 1 1 d . . . . .
H6 H 0.476018 0.535242 0.571094 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5401(7) 0.1270(3) 0.27794(17) 0.0295(12) Uani 1 1 d . . . . .
C8 C 0.5696(8) 0.1122(3) 0.32690(18) 0.0364(14) Uani 1 1 d . . . . .
H8 H 0.580437 0.059974 0.338209 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5831(8) 0.1738(3) 0.35879(19) 0.0378(14) Uani 1 1 d . . . . .
H9 H 0.603517 0.164043 0.392183 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5669(7) 0.2504(3) 0.34229(19) 0.0346(13) Uani 1 1 d . . . . .
C11 C 0.5370(7) 0.2650(3) 0.29398(17) 0.0337(12) Uani 1 1 d . . . . .
H11 H 0.523756 0.317142 0.282722 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5263(7) 0.2027(3) 0.26177(16) 0.0278(11) Uani 1 1 d . . . . .
H12 H 0.509356 0.212564 0.228250 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5248(7) 0.4210(3) 0.41606(17) 0.0320(11) Uani 1 1 d . . . . .
H13A H 0.422270 0.397334 0.434261 0.038 Uiso 1 1 calc R U . . .
H13B H 0.639335 0.410886 0.434067 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5363(8) 0.3855(3) 0.36626(17) 0.0347(13) Uani 1 1 d . . . . .
H14A H 0.418026 0.389181 0.349019 0.042 Uiso 1 1 calc R U . . .
H14B H 0.632588 0.410818 0.346579 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0207(8) 0.6350(3) 0.65659(17) 0.0304(12) Uani 1 1 d . . . . .
N1 N -0.1755(6) 0.6093(3) 0.67487(17) 0.0368(12) Uani 1 1 d . . . . .
H1A H -0.174376 0.577824 0.700020 0.044 Uiso 1 1 calc R U . . .
H1B H -0.280092 0.623689 0.661936 0.044 Uiso 1 1 calc R U . . .
N2 N 0.1376(6) 0.6144(3) 0.67524(17) 0.0343(12) Uani 1 1 d . . . . .
H2A H 0.141250 0.582976 0.700392 0.041 Uiso 1 1 calc R U . . .
H2B H 0.239797 0.632170 0.662553 0.041 Uiso 1 1 calc R U . . .
N3 N -0.0249(6) 0.6842(2) 0.61906(14) 0.0365(10) Uani 1 1 d . . . . .
H3A H 0.077678 0.702661 0.606992 0.044 Uiso 1 1 calc R U . . .
H3B H -0.130300 0.698226 0.606417 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0165(7) 0.5908(3) 0.33734(16) 0.0269(11) Uani 1 1 d . . . . .
N4 N -0.0151(6) 0.5382(2) 0.30182(13) 0.0294(9) Uani 1 1 d . . . . .
H4A H -0.118686 0.520299 0.290107 0.035 Uiso 1 1 calc R U . . .
H4B H 0.089543 0.521464 0.290056 0.035 Uiso 1 1 calc R U . . .
N5 N -0.1731(6) 0.6157(3) 0.35485(17) 0.0346(12) Uani 1 1 d . . . . .
H5A H -0.174429 0.649177 0.379015 0.041 Uiso 1 1 calc R U . . .
H5B H -0.276599 0.598944 0.342392 0.041 Uiso 1 1 calc R U . . .
N6 N 0.1382(6) 0.6160(3) 0.35609(16) 0.0318(12) Uani 1 1 d . . . . .
H6A H 0.136564 0.649470 0.380259 0.038 Uiso 1 1 calc R U . . .
H6B H 0.243137 0.599394 0.344442 0.038 Uiso 1 1 calc R U . . .
S3 S 0.04296(19) 0.44840(8) 0.41938(5) 0.0345(3) Uani 1 1 d . . . . .
O9 O 0.0853(7) 0.1362(2) 0.40672(17) 0.0650(14) Uani 1 1 d . . . . .
O10 O 0.0709(7) 0.0688(2) 0.34097(17) 0.0688(14) Uani 1 1 d . . . . .
N7 N 0.0345(7) 0.2875(3) 0.40477(16) 0.0389(11) Uani 1 1 d . . . . .
H7N H 0.036(7) 0.243(3) 0.4186(17) 0.035(15) Uiso 1 1 d . . . . .
N8 N -0.1510(7) 0.2096(3) 0.5116(2) 0.0575(15) Uani 1 1 d . . . . .
N9 N 0.0721(7) 0.1319(3) 0.3617(2) 0.0515(14) Uani 1 1 d . . . . .
C17 C 0.0552(7) 0.2028(3) 0.33397(19) 0.0376(13) Uani 1 1 d . . . . .
C18 C 0.0555(8) 0.1938(3) 0.2841(2) 0.0448(15) Uani 1 1 d . . . . .
H18 H 0.067549 0.142927 0.270660 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0388(8) 0.2571(3) 0.2537(2) 0.0438(14) Uani 1 1 d . . . . .
H19 H 0.039876 0.250561 0.219612 0.053 Uiso 1 1 calc R U . . .
C20 C 0.0201(8) 0.3308(3) 0.27418(18) 0.0410(13) Uani 1 1 d . . . . .
H20 H 0.008201 0.375074 0.253734 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0187(7) 0.3406(3) 0.32341(17) 0.0328(12) Uani 1 1 d . . . . .
H21 H 0.004761 0.391733 0.336243 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0372(7) 0.2776(3) 0.35530(18) 0.0328(12) Uani 1 1 d . . . . .
C23 C -0.0042(8) 0.3523(3) 0.43297(17) 0.0330(12) Uani 1 1 d . . . . .
C24 C -0.0683(7) 0.3461(3) 0.47996(19) 0.0355(13) Uani 1 1 d . . . . .
C25 C -0.0777(7) 0.4198(3) 0.50405(19) 0.0395(14) Uani 1 1 d . . . . .
H25 H -0.118235 0.425698 0.536498 0.047 Uiso 1 1 calc R U . . .
C26 C -0.0237(7) 0.4799(3) 0.47648(17) 0.0344(12) Uani 1 1 d . . . . .
C27 C -0.0224(8) 0.5661(3) 0.48823(18) 0.0393(13) Uani 1 1 d . . . . .
H27A H -0.060192 0.573770 0.521909 0.059 Uiso 1 1 calc R U . . .
H27B H -0.107402 0.593527 0.466721 0.059 Uiso 1 1 calc R U . . .
H27C H 0.101088 0.586923 0.483677 0.059 Uiso 1 1 calc R U . . .
C28 C -0.1158(8) 0.2717(4) 0.4988(2) 0.0411(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.459(3) . ?
S1 O5 1.465(3) . ?
S1 O3 1.467(3) . ?
S1 C1 1.759(4) . ?
S2 O6 1.458(4) . ?
S2 O7 1.459(3) . ?
S2 O8 1.467(4) . ?
S2 C7 1.758(5) . ?
O1 C4 1.368(5) . ?
O1 C13 1.434(5) . ?
O2 C10 1.359(6) . ?
O2 C14 1.439(6) . ?
C1 C6 1.384(6) . ?
C1 C2 1.399(6) . ?
C2 C3 1.363(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(6) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.374(7) . ?
C7 C8 1.394(7) . ?
C8 C9 1.378(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(7) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.507(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.316(6) . ?
C15 N1 1.316(7) . ?
C15 N3 1.337(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C16 N5 1.315(6) . ?
C16 N6 1.318(6) . ?
C16 N4 1.331(6) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
S3 C23 1.722(5) . ?
S3 C26 1.738(5) . ?
O9 N9 1.250(6) . ?
O10 N9 1.223(6) . ?
N7 C22 1.378(6) . ?
N7 C23 1.384(6) . ?
N7 H7N 0.85(5) . ?
N8 C28 1.148(7) . ?
N9 C17 1.441(7) . ?
C17 C18 1.387(7) . ?
C17 C22 1.416(7) . ?
C18 C19 1.376(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(6) . ?
C21 H21 0.9500 . ?
C23 C24 1.385(7) . ?
C24 C28 1.419(8) . ?
C24 C25 1.429(7) . ?
C25 C26 1.339(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.511(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 O5 111.29(18) . . ?
O4 S1 O3 112.0(2) . . ?
O5 S1 O3 112.1(2) . . ?
O4 S1 C1 107.4(2) . . ?
O5 S1 C1 106.5(2) . . ?
O3 S1 C1 107.1(2) . . ?
O6 S2 O7 112.9(2) . . ?
O6 S2 O8 110.88(19) . . ?
O7 S2 O8 112.0(2) . . ?
O6 S2 C7 107.1(2) . . ?
O7 S2 C7 105.9(2) . . ?
O8 S2 C7 107.7(2) . . ?
C4 O1 C13 115.6(3) . . ?
C10 O2 C14 119.4(4) . . ?
C6 C1 C2 120.9(4) . . ?
C6 C1 S1 120.6(4) . . ?
C2 C1 S1 118.4(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O1 C4 C5 124.1(4) . . ?
O1 C4 C3 115.2(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C12 C7 C8 119.9(5) . . ?
C12 C7 S2 121.4(4) . . ?
C8 C7 S2 118.7(4) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O2 C10 C11 125.3(5) . . ?
O2 C10 C9 114.5(5) . . ?
C11 C10 C9 120.2(5) . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 120.7(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O1 C13 C14 108.5(4) . . ?
O1 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O1 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O2 C14 C13 101.6(4) . . ?
O2 C14 H14A 111.5 . . ?
C13 C14 H14A 111.5 . . ?
O2 C14 H14B 111.5 . . ?
C13 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
N2 C15 N1 121.2(4) . . ?
N2 C15 N3 119.5(5) . . ?
N1 C15 N3 119.2(5) . . ?
C15 N1 H1A 120.0 . . ?
C15 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C15 N2 H2A 120.0 . . ?
C15 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C15 N3 H3A 120.0 . . ?
C15 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N5 C16 N6 119.8(4) . . ?
N5 C16 N4 119.8(5) . . ?
N6 C16 N4 120.3(5) . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C16 N5 H5A 120.0 . . ?
C16 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C16 N6 H6A 120.0 . . ?
C16 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C23 S3 C26 92.4(2) . . ?
C22 N7 C23 131.3(4) . . ?
C22 N7 H7N 110(3) . . ?
C23 N7 H7N 118(3) . . ?
O10 N9 O9 121.3(5) . . ?
O10 N9 C17 119.6(5) . . ?
O9 N9 C17 119.1(5) . . ?
C18 C17 C22 121.0(5) . . ?
C18 C17 N9 115.8(5) . . ?
C22 C17 N9 123.2(5) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 118.4(5) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
N7 C22 C21 122.0(5) . . ?
N7 C22 C17 121.7(5) . . ?
C21 C22 C17 116.3(5) . . ?
N7 C23 C24 122.4(5) . . ?
N7 C23 S3 126.9(4) . . ?
C24 C23 S3 110.2(4) . . ?
C23 C24 C28 119.7(5) . . ?
C23 C24 C25 112.7(5) . . ?
C28 C24 C25 127.6(5) . . ?
C26 C25 C24 113.5(5) . . ?
C26 C25 H25 123.3 . . ?
C24 C25 H25 123.3 . . ?
C25 C26 C27 129.0(5) . . ?
C25 C26 S3 111.2(4) . . ?
C27 C26 S3 119.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C24 176.1(7) . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_19mdw15h
_database_code_depnum_ccdc_archive 'CCDC 1992986'
loop_
_audit_author_name
_audit_author_address
'Chunhua Tony Hu'
;New York University
United States of America
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H111 N41 O31 S11'
_chemical_formula_weight         2651.88

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   35.6995(9)
_cell_length_b                   7.3345(2)
_cell_length_c                   48.5783(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.3873(7)
_cell_angle_gamma                90
_cell_volume                     11998.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.61

_exptl_crystal_description       slab
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             5520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102340
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         1.209
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10939
_reflns_number_gt                7018
_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 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0535P)²+23.6296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10939
_refine_ls_number_parameters     895
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.72846(2) 0.61211(11) 0.28728(2) 0.0232(2) Uani 1 1 d . . . . .
S2 S 0.40149(2) 0.60215(11) 0.32998(2) 0.02203(19) Uani 1 1 d . . . . .
O1 O 0.72496(6) 0.4444(3) 0.27083(5) 0.0306(6) Uani 1 1 d . . . . .
O2 O 0.76120(6) 0.6064(3) 0.31512(4) 0.0250(5) Uani 1 1 d . . . . .
O3 O 0.73012(6) 0.7722(3) 0.27002(4) 0.0279(5) Uani 1 1 d . . . . .
O4 O 0.40298(6) 0.4358(3) 0.34658(4) 0.0220(5) Uani 1 1 d . . . . .
O5 O 0.40287(6) 0.7643(3) 0.34751(4) 0.0293(5) Uani 1 1 d . . . . .
O6 O 0.36850(6) 0.6023(3) 0.30238(4) 0.0260(5) Uani 1 1 d . . . . .
O7 O 0.85152(6) 0.2199(3) 0.39996(4) 0.0279(5) Uani 1 1 d . . . . .
O8 O 0.84948(6) -0.1087(3) 0.39876(5) 0.0280(5) Uani 1 1 d . . . . .
O9 O 0.88614(6) 0.0488(3) 0.44364(4) 0.0254(5) Uani 1 1 d . . . . .
N1 N 0.57989(8) 0.6695(4) 0.31709(6) 0.0295(7) Uani 1 1 d . . . . .
N2 N 0.54953(8) 0.6004(4) 0.29893(6) 0.0383(8) Uani 1 1 d . . . . .
C1 C 0.68413(9) 0.6322(4) 0.29590(7) 0.0236(7) Uani 1 1 d . . . . .
C2 C 0.64784(9) 0.6070(4) 0.27382(7) 0.0282(8) Uani 1 1 d . . . . .
H2 H 0.647081 0.580409 0.254500 0.034 Uiso 1 1 calc R U . . .
C3 C 0.61322(10) 0.6207(5) 0.28007(7) 0.0303(8) Uani 1 1 d . . . . .
H3 H 0.588400 0.603514 0.265092 0.036 Uiso 1 1 calc R U . . .
C4 C 0.61450(9) 0.6598(4) 0.30844(7) 0.0251(7) Uani 1 1 d . . . . .
C5 C 0.65030(9) 0.6900(5) 0.33015(7) 0.0288(8) Uani 1 1 d . . . . .
H5 H 0.650918 0.721146 0.349279 0.035 Uiso 1 1 calc R U . . .
C6 C 0.68543(10) 0.6748(4) 0.32399(7) 0.0282(8) Uani 1 1 d . . . . .
H6 H 0.710221 0.693398 0.338936 0.034 Uiso 1 1 calc R U . . .
C7 C 0.44292(11) 0.6189(7) 0.32054(11) 0.0231(8) Uani 0.5 1 d G . P A 1
C8 C 0.47355(13) 0.7356(6) 0.33559(9) 0.0231(8) Uani 0.5 1 d G . P A 1
H8 H 0.470668 0.812144 0.350530 0.028 Uiso 0.5 1 calc R U P A 1
C9 C 0.50839(11) 0.7403(6) 0.32876(9) 0.0231(8) Uani 0.5 1 d G . P A 1
H9 H 0.529327 0.820028 0.339045 0.028 Uiso 0.5 1 calc R U P A 1
C10 C 0.51261(13) 0.6282(6) 0.30690(10) 0.0231(8) Uani 0.5 1 d G . P A 1
C11 C 0.48197(17) 0.5115(6) 0.29186(9) 0.0231(8) Uani 0.5 1 d G . P A 1
H11 H 0.484854 0.434935 0.276913 0.028 Uiso 0.5 1 calc R U P A 1
C12 C 0.44713(14) 0.5068(6) 0.29868(10) 0.0231(8) Uani 0.5 1 d G . P A 1
H12 H 0.426195 0.427049 0.288397 0.028 Uiso 0.5 1 calc R U P A 1
C7' C 0.44765(11) 0.5921(7) 0.32120(10) 0.0236(8) Uani 0.5 1 d G . P A 2
C8' C 0.48303(13) 0.6490(6) 0.34181(8) 0.0236(8) Uani 0.5 1 d G . P A 2
H8' H 0.483272 0.690434 0.360396 0.028 Uiso 0.5 1 calc R U P A 2
C9' C 0.51805(11) 0.6454(6) 0.33522(9) 0.0236(8) Uani 0.5 1 d G . P A 2
H9' H 0.542227 0.684303 0.349299 0.028 Uiso 0.5 1 calc R U P A 2
C10' C 0.51769(13) 0.5848(6) 0.30802(10) 0.0236(8) Uani 0.5 1 d G . P A 2
C11' C 0.48232(17) 0.5278(7) 0.28741(8) 0.0236(8) Uani 0.5 1 d G . P A 2
H11' H 0.482074 0.486419 0.268826 0.028 Uiso 0.5 1 calc R U P A 2
C12' C 0.44730(13) 0.5315(7) 0.29401(9) 0.0236(8) Uani 0.5 1 d G . P A 2
H12' H 0.423119 0.492548 0.279923 0.028 Uiso 0.5 1 calc R U P A 2
S3 S 0.85254(2) 0.05366(11) 0.41658(2) 0.0241(2) Uani 1 1 d . . . . .
S4 S 0.52498(2) 0.05160(11) 0.45872(2) 0.0262(2) Uani 1 1 d . . . . .
O10 O 0.52680(6) 0.2141(3) 0.47620(5) 0.0276(5) Uani 1 1 d . . . . .
O11 O 0.49299(6) 0.0546(3) 0.43078(4) 0.0259(5) Uani 1 1 d . . . . .
O12 O 0.52465(6) -0.1142(3) 0.47525(5) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.70569(8) 0.0905(4) 0.44910(6) 0.0326(7) Uani 1 1 d . . . . .
N4 N 0.67461(9) 0.0368(4) 0.42993(7) 0.0404(8) Uani 1 1 d . . . . .
C13 C 0.80922(9) 0.0596(4) 0.42652(7) 0.0257(8) Uani 1 1 d . . . . .
C14 C 0.77309(10) 0.0081(5) 0.40580(8) 0.0319(8) Uani 1 1 d . . . . .
H14 H 0.772395 -0.033082 0.387100 0.038 Uiso 1 1 calc R U . . .
C15 C 0.73865(10) 0.0171(5) 0.41245(8) 0.0324(8) Uani 1 1 d . . . . .
H15 H 0.714099 -0.018027 0.398413 0.039 Uiso 1 1 calc R U . . .
C16 C 0.73994(10) 0.0778(4) 0.43985(7) 0.0285(8) Uani 1 1 d . . . . .
C17 C 0.77539(10) 0.1317(5) 0.46033(8) 0.0327(8) Uani 1 1 d . . . . .
H17 H 0.775953 0.175115 0.478890 0.039 Uiso 1 1 calc R U . . .
C18 C 0.81021(10) 0.1217(5) 0.45352(7) 0.0317(8) Uani 1 1 d . . . . .
H18 H 0.834718 0.157752 0.467508 0.038 Uiso 1 1 calc R U . . .
C19 C 0.56931(14) 0.0511(7) 0.44886(12) 0.0281(10) Uani 0.5 1 d G . P B 1
C20 C 0.60489(18) 0.0849(8) 0.47111(9) 0.0281(10) Uani 0.5 1 d G . P B 1
H20 H 0.604959 0.106779 0.490407 0.034 Uiso 0.5 1 calc R U P B 1
C21 C 0.64036(14) 0.0868(8) 0.46514(11) 0.0281(10) Uani 0.5 1 d G . P B 1
H21 H 0.664680 0.109909 0.480355 0.034 Uiso 0.5 1 calc R U P B 1
C22 C 0.64026(12) 0.0548(7) 0.43692(13) 0.0281(10) Uani 0.5 1 d G . P B 1
C23 C 0.60468(14) 0.0210(7) 0.41466(10) 0.0281(10) Uani 0.5 1 d G . P B 1
H23 H 0.604614 -0.000872 0.395365 0.034 Uiso 0.5 1 calc R U P B 1
C24 C 0.56921(12) 0.0191(7) 0.42063(10) 0.0281(10) Uani 0.5 1 d G . P B 1
H24 H 0.544893 -0.004003 0.405416 0.034 Uiso 0.5 1 calc R U P B 1
C19' C 0.56985(14) 0.0413(7) 0.45279(12) 0.0266(10) Uani 0.5 1 d G . P B 2
C20' C 0.60358(18) 0.1253(7) 0.47156(10) 0.0266(10) Uani 0.5 1 d G . P B 2
H20' H 0.602425 0.186174 0.488520 0.032 Uiso 0.5 1 calc R U P B 2
C21' C 0.63899(15) 0.1202(7) 0.46552(12) 0.0266(10) Uani 0.5 1 d G . P B 2
H21' H 0.662038 0.177611 0.478346 0.032 Uiso 0.5 1 calc R U P B 2
C22' C 0.64067(12) 0.0311(7) 0.44070(12) 0.0266(10) Uani 0.5 1 d G . P B 2
C23' C 0.60694(14) -0.0529(6) 0.42193(10) 0.0266(10) Uani 0.5 1 d G . P B 2
H23' H 0.608095 -0.113836 0.404968 0.032 Uiso 0.5 1 calc R U P B 2
C24' C 0.57153(12) -0.0479(6) 0.42797(10) 0.0266(10) Uani 0.5 1 d G . P B 2
H24' H 0.548482 -0.105274 0.415142 0.032 Uiso 0.5 1 calc R U P B 2
N5 N 0.26473(8) 0.6113(4) 0.29782(6) 0.0315(7) Uani 1 1 d . . . . .
H5A H 0.256667 0.509156 0.288176 0.038 Uiso 1 1 calc R U . . .
H5B H 0.256243 0.716769 0.289416 0.038 Uiso 1 1 calc R U . . .
N6 N 0.30208(8) 0.7621(4) 0.33913(6) 0.0296(7) Uani 1 1 d . . . . .
H6C H 0.318960 0.760094 0.357075 0.036 Uiso 1 1 calc R U . . .
H6D H 0.293452 0.867015 0.330574 0.036 Uiso 1 1 calc R U . . .
N7 N 0.30235(8) 0.4486(4) 0.33759(6) 0.0266(6) Uani 1 1 d . . . . .
H7C H 0.294325 0.346300 0.327982 0.032 Uiso 1 1 calc R U . . .
H7D H 0.318891 0.445705 0.355636 0.032 Uiso 1 1 calc R U . . .
C25 C 0.28957(9) 0.6064(4) 0.32492(7) 0.0231(7) Uani 1 1 d . . . . .
N8 N 0.42712(8) -0.1083(4) 0.46277(6) 0.0273(6) Uani 1 1 d . . . . .
H8A H 0.417586 -0.209607 0.453327 0.033 Uiso 1 1 calc R U . . .
H8B H 0.444810 -0.113377 0.480394 0.033 Uiso 1 1 calc R U . . .
N9 N 0.38844(10) 0.0575(4) 0.42411(6) 0.0465(9) Uani 1 1 d . . . . .
H9A H 0.379008 -0.044232 0.414777 0.056 Uiso 1 1 calc R U . . .
H9B H 0.380175 0.163454 0.415807 0.056 Uiso 1 1 calc R U . . .
N10 N 0.42940(8) 0.2043(4) 0.46423(6) 0.0274(6) Uani 1 1 d . . . . .
H10A H 0.421366 0.310024 0.455750 0.033 Uiso 1 1 calc R U . . .
H10B H 0.447095 0.200597 0.481860 0.033 Uiso 1 1 calc R U . . .
C26 C 0.41490(10) 0.0513(4) 0.45048(7) 0.0258(7) Uani 1 1 d . . . . .
N11 N 0.45238(7) 0.7106(4) 0.40839(5) 0.0258(6) Uani 1 1 d . . . . .
H11A H 0.434991 0.713921 0.390637 0.031 Uiso 1 1 calc R U . . .
H11B H 0.461552 0.812862 0.417666 0.031 Uiso 1 1 calc R U . . .
N12 N 0.45116(7) 0.3976(4) 0.40741(5) 0.0268(6) Uani 1 1 d . . . . .
H12A H 0.433767 0.399919 0.389654 0.032 Uiso 1 1 calc R U . . .
H12B H 0.459510 0.292626 0.416023 0.032 Uiso 1 1 calc R U . . .
N13 N 0.49099(8) 0.5479(4) 0.44790(5) 0.0292(7) Uani 1 1 d . . . . .
H13A H 0.499304 0.442739 0.456460 0.035 Uiso 1 1 calc R U . . .
H13B H 0.500080 0.650500 0.457099 0.035 Uiso 1 1 calc R U . . .
C27 C 0.46474(9) 0.5519(4) 0.42115(6) 0.0217(7) Uani 1 1 d . . . . .
N14 N 0.36857(8) 0.1004(4) 0.31966(6) 0.0410(8) Uani 1 1 d . . . . .
H14A H 0.378555 0.203916 0.328092 0.049 Uiso 1 1 calc R U . . .
H14B H 0.377638 -0.003836 0.328286 0.049 Uiso 1 1 calc R U . . .
N15 N 0.32663(7) 0.2584(4) 0.28134(5) 0.0270(6) Uani 1 1 d . . . . .
H15A H 0.307820 0.260559 0.264182 0.032 Uiso 1 1 calc R U . . .
H15B H 0.336573 0.361269 0.290063 0.032 Uiso 1 1 calc R U . . .
N16 N 0.32554(8) -0.0559(4) 0.28144(6) 0.0338(7) Uani 1 1 d . . . . .
H16A H 0.306727 -0.056939 0.264278 0.041 Uiso 1 1 calc R U . . .
H16B H 0.334837 -0.159232 0.290273 0.041 Uiso 1 1 calc R U . . .
C28 C 0.33988(9) 0.1014(4) 0.29398(7) 0.0279(8) Uani 1 1 d . . . . .
S5 S 0.34082(5) 0.4495(2) 0.53748(4) 0.0271(4) Uani 0.5 1 d . . P C -1
O13 O 0.1885(2) 0.2614(15) 0.5044(2) 0.0408(9) Uani 0.5 1 d . . P C -1
O14 O 0.14939(13) 0.3401(7) 0.52753(10) 0.0408(9) Uani 0.5 1 d . . P C -1
N17 N 0.26338(16) 0.3281(8) 0.52481(12) 0.0264(13) Uani 0.5 1 d D . P C -1
H17N H 0.2439(13) 0.280(9) 0.5113(10) 0.032 Uiso 0.5 1 d D U P D -1
N18 N 0.18289(17) 0.3250(9) 0.52607(13) 0.0408(9) Uani 0.5 1 d . . P C -1
N19 N 0.2448(5) 0.0662(19) 0.4583(3) 0.044(3) Uani 0.5 1 d . . P C -1
C29 C 0.29854(19) 0.3307(8) 0.51883(13) 0.0250(8) Uani 0.5 1 d . . P C -1
C30 C 0.3040(3) 0.2431(17) 0.4957(3) 0.0250(8) Uani 0.5 1 d . . P C -1
C31 C 0.34185(19) 0.2728(8) 0.49276(14) 0.0250(8) Uani 0.5 1 d . . P C -1
H31 H 0.349634 0.223367 0.477409 0.030 Uiso 0.5 1 calc R U P C -1
C32 C 0.36536(19) 0.3785(8) 0.51411(13) 0.0250(8) Uani 0.5 1 d . . P C -1
C33 C 0.40727(18) 0.4409(10) 0.51971(15) 0.0325(16) Uani 0.5 1 d . . P C -1
H33A H 0.417504 0.496930 0.539094 0.049 Uiso 0.5 1 calc R U P C -1
H33B H 0.407830 0.530450 0.504880 0.049 Uiso 0.5 1 calc R U P C -1
H33C H 0.423853 0.336081 0.518823 0.049 Uiso 0.5 1 calc R U P C -1
C34 C 0.2721(2) 0.1418(10) 0.47502(16) 0.0322(17) Uani 0.5 1 d . . P C -1
C35 C 0.2550(6) 0.380(2) 0.5492(4) 0.025(3) Uani 0.5 1 d . . P C -1
C36 C 0.21635(18) 0.3831(8) 0.55062(13) 0.0234(14) Uani 0.5 1 d . . P C -1
C37 C 0.2080(2) 0.4419(9) 0.57482(15) 0.0289(10) Uani 0.5 1 d . . P C -1
H37 H 0.181165 0.444244 0.574275 0.035 Uiso 0.5 1 calc R U P C -1
C38 C 0.2396(6) 0.502(2) 0.6018(3) 0.0289(10) Uani 0.5 1 d . . P C -1
H38 H 0.234719 0.538405 0.619016 0.035 Uiso 0.5 1 calc R U P C -1
C39 C 0.2769(5) 0.4995(17) 0.5992(3) 0.0289(10) Uani 0.5 1 d . . P C -1
H39 H 0.298353 0.543698 0.615219 0.035 Uiso 0.5 1 calc R U P C -1
C40 C 0.2857(2) 0.4384(9) 0.57521(14) 0.0289(10) Uani 0.5 1 d . . P C -1
H40 H 0.312622 0.434760 0.575925 0.035 Uiso 0.5 1 calc R U P C -1
S6 S 0.44007(9) 0.1345(4) 0.22575(6) 0.0317(6) Uani 0.5 1 d D . P E -1
O15 O 0.3780(4) 0.4293(19) 0.12103(17) 0.045(3) Uani 0.5 1 d . . P E -1
O16 O 0.42094(17) 0.5589(8) 0.10375(13) 0.0575(16) Uani 0.5 1 d . . P E -1
N20 N 0.4050(3) 0.2220(12) 0.16764(19) 0.030(2) Uani 0.5 1 d D . P E -1
H20A H 0.3876(16) 0.296(7) 0.1570(12) 0.036 Uiso 0.5 1 d D U P F -1
N21 N 0.41297(18) 0.4460(9) 0.11984(12) 0.0347(14) Uani 0.5 1 d . . P E -1
N22 N 0.2981(2) 0.1876(10) 0.15652(15) 0.0418(17) Uani 0.5 1 d . . P E -1
C41 C 0.4015(3) 0.1648(17) 0.1943(2) 0.0293(9) Uani 0.5 1 d D . P E -1
C42 C 0.3652(2) 0.1432(10) 0.19799(17) 0.0293(9) Uani 0.5 1 d . . P E -1
C43 C 0.3696(2) 0.0975(10) 0.22731(16) 0.0293(9) Uani 0.5 1 d . . P E -1
H43 H 0.347661 0.077944 0.233908 0.035 Uiso 0.5 1 calc R U P E -1
C44 C 0.4079(2) 0.0844(9) 0.24499(14) 0.0293(9) Uani 0.5 1 d . . P E -1
C45 C 0.4249(2) 0.0244(11) 0.27614(15) 0.0425(19) Uani 0.5 1 d . . P E -1
H45A H 0.404480 -0.040076 0.281757 0.064 Uiso 0.5 1 calc R U P E -1
H45B H 0.433908 0.131244 0.288708 0.064 Uiso 0.5 1 calc R U P E -1
H45C H 0.447410 -0.057388 0.278344 0.064 Uiso 0.5 1 calc R U P E -1
C46 C 0.3281(6) 0.173(3) 0.1761(3) 0.028(3) Uani 0.5 1 d . . P E -1
C47 C 0.4401(3) 0.2180(14) 0.1605(3) 0.024(2) Uani 0.5 1 d . . P E -1
C48 C 0.4444(3) 0.3271(10) 0.13727(18) 0.0283(17) Uani 0.5 1 d . . P E -1
C49 C 0.4790(3) 0.3246(13) 0.1304(2) 0.028(2) Uani 0.5 1 d . . P E -1
H49 H 0.481087 0.400874 0.115223 0.034 Uiso 0.5 1 calc R U P E -1
C50 C 0.5113(6) 0.212(3) 0.1455(4) 0.027(4) Uani 0.5 1 d . . P E -1
H50 H 0.535302 0.210493 0.141065 0.032 Uiso 0.5 1 calc R U P E -1
C51 C 0.5059(2) 0.1015(10) 0.16737(16) 0.0327(17) Uani 0.5 1 d . . P E -1
H51 H 0.527055 0.023996 0.178123 0.039 Uiso 0.5 1 calc R U P E -1
C52 C 0.4712(2) 0.1006(9) 0.17401(16) 0.0313(16) Uani 0.5 1 d . . P E -1
H52 H 0.468518 0.017235 0.188212 0.038 Uiso 0.5 1 calc R U P E -1
S6' S 0.62680(18) 0.4229(7) 0.39045(8) 0.0426(10) Uani 0.5 1 d . . P G -1
O15' O 0.52920(16) 0.1194(8) 0.29255(11) 0.0502(10) Uani 0.5 1 d . . P G -1
O16' O 0.54655(17) 0.1319(8) 0.25432(13) 0.0502(10) Uani 0.5 1 d . . P G -1
N20' N 0.5810(3) 0.2226(12) 0.3424(3) 0.032(3) Uani 0.5 1 d D . P G -1
H20B H 0.5568(13) 0.184(17) 0.336(3) 0.039 Uiso 0.5 1 d D U P H -1
N21' N 0.5555(4) 0.1292(19) 0.2811(3) 0.0502(10) Uani 0.5 1 d . . P G -1
N22' N 0.4892(7) 0.161(3) 0.3566(6) 0.059(7) Uani 0.5 1 d . . P G -1
C41' C 0.5854(3) 0.3054(10) 0.36909(16) 0.0310(17) Uani 0.5 1 d . . P G -1
C42' C 0.5564(3) 0.3128(10) 0.3813(2) 0.0355(19) Uani 0.5 1 d . . P G -1
C43' C 0.5677(3) 0.4146(10) 0.40803(16) 0.0408(19) Uani 0.5 1 d . . P G -1
H43' H 0.550493 0.434418 0.419034 0.049 Uiso 0.5 1 calc R U P G -1
C44' C 0.6048(3) 0.4787(10) 0.41591(17) 0.046(2) Uani 0.5 1 d . . P G -1
C45' C 0.6277(3) 0.5764(11) 0.44356(18) 0.059(3) Uani 0.5 1 d . . P G -1
H45D H 0.634395 0.490642 0.459951 0.088 Uiso 0.5 1 calc R U P G -1
H45E H 0.611606 0.675907 0.447094 0.088 Uiso 0.5 1 calc R U P G -1
H45F H 0.652236 0.626249 0.441652 0.088 Uiso 0.5 1 calc R U P G -1
C46' C 0.5176(4) 0.2285(14) 0.3676(2) 0.035(3) Uani 0.5 1 d . . P G -1
C47' C 0.6084(4) 0.1903(17) 0.3288(3) 0.0429(14) Uani 0.5 1 d . . P G -1
C48' C 0.5965(4) 0.1451(19) 0.2992(2) 0.0429(14) Uani 0.5 1 d . . P G -1
C49' C 0.6240(3) 0.1148(11) 0.2850(2) 0.0429(14) Uani 0.5 1 d . . P G -1
H49' H 0.614812 0.084195 0.264885 0.051 Uiso 0.5 1 calc R U P G -1
C50' C 0.6637(2) 0.1277(10) 0.2993(2) 0.0429(14) Uani 0.5 1 d . . P G -1
H50' H 0.682240 0.112193 0.289328 0.051 Uiso 0.5 1 calc R U P G -1
C51' C 0.6765(8) 0.166(4) 0.3300(5) 0.0429(14) Uani 0.5 1 d . . P G -1
H51' H 0.704075 0.165229 0.340990 0.051 Uiso 0.5 1 calc R U P G -1
C52' C 0.6497(2) 0.2021(10) 0.34333(18) 0.0438(19) Uani 0.5 1 d . . P G -1
H52' H 0.659028 0.237066 0.363291 0.053 Uiso 0.5 1 calc R U P G -1
O17 O 0.2231(4) 0.0195(19) 0.3936(2) 0.091(4) Uani 0.5 1 d . . P I -1
H17O H 0.220472 0.031867 0.410080 0.136 Uiso 0.5 1 calc R U P I -1
C53 C 0.2659(8) 0.005(4) 0.3972(6) 0.102(7) Uani 0.5 1 d . . P I -1
H53A H 0.279191 0.120325 0.404577 0.152 Uiso 0.5 1 calc R U P I -1
H53B H 0.268886 -0.023213 0.378303 0.152 Uiso 0.5 1 calc R U P I -1
H53C H 0.277948 -0.093079 0.411084 0.152 Uiso 0.5 1 calc R U P I -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 O1 1.449(2) . ?
S1 O3 1.456(2) . ?
S1 O2 1.465(2) . ?
S1 C1 1.772(3) . ?
S2 O4 1.454(2) . ?
S2 O5 1.454(2) . ?
S2 O6 1.462(2) . ?
S2 C7 1.692(4) . ?
S2 C7' 1.836(4) . ?
O7 S3 1.456(2) . ?
O8 S3 1.455(2) . ?
O9 S3 1.456(2) . ?
N1 N2 1.255(4) . ?
N1 C4 1.433(4) . ?
N2 C10' 1.354(5) . ?
N2 C10 1.506(5) . ?
C1 C6 1.386(4) . ?
C1 C2 1.393(4) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C7' C8' 1.3900 . ?
C7' C12' 1.3900 . ?
C8' C9' 1.3900 . ?
C8' H8' 0.9500 . ?
C9' C10' 1.3900 . ?
C9' H9' 0.9500 . ?
C10' C11' 1.3900 . ?
C11' C12' 1.3900 . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
S3 C13 1.767(3) . ?
S4 O10 1.452(2) . ?
S4 O11 1.455(2) . ?
S4 O12 1.460(2) . ?
S4 C19' 1.721(4) . ?
S4 C19 1.799(4) . ?
N3 N4 1.252(4) . ?
N3 C16 1.439(4) . ?
N4 C22 1.383(5) . ?
N4 C22' 1.471(5) . ?
C13 C18 1.378(4) . ?
C13 C14 1.399(4) . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' H20' 0.9500 . ?
C21' C22' 1.3900 . ?
C21' H21' 0.9500 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9500 . ?
C24' H24' 0.9500 . ?
N5 C25 1.321(4) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 C25 1.332(4) . ?
N6 H6C 0.8800 . ?
N6 H6D 0.8800 . ?
N7 C25 1.319(4) . ?
N7 H7C 0.8800 . ?
N7 H7D 0.8800 . ?
N8 C26 1.320(4) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 C26 1.316(4) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N10 C26 1.321(4) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N11 C27 1.324(4) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N12 C27 1.321(4) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N13 C27 1.327(4) . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?
N14 C28 1.326(4) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N15 C28 1.317(4) . ?
N15 H15A 0.8800 . ?
N15 H15B 0.8800 . ?
N16 C28 1.325(4) . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
S5 C29 1.718(7) . ?
S5 C32 1.729(6) . ?
O13 N18 1.229(11) . ?
O14 N18 1.226(7) . ?
N17 C35 1.37(2) . ?
N17 C29 1.380(8) . ?
N17 H17N 0.858(10) . ?
N18 C36 1.444(8) . ?
N19 C34 1.180(17) . ?
C29 C30 1.363(15) . ?
C30 C31 1.422(12) . ?
C30 C34 1.448(16) . ?
C31 C32 1.343(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.500(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.41(2) . ?
C35 C40 1.44(2) . ?
C36 C37 1.374(9) . ?
C37 C38 1.48(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.38(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(16) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
S6 C41 1.697(8) . ?
S6 C44 1.745(7) . ?
O15 N21 1.273(15) . ?
O16 N21 1.235(8) . ?
N20 C47 1.406(13) . ?
N20 C41 1.408(12) . ?
N20 H20A 0.856(10) . ?
N21 C48 1.452(9) . ?
N22 C46 1.179(17) . ?
C41 C42 1.373(14) . ?
C42 C46 1.413(18) . ?
C42 C43 1.420(10) . ?
C43 C44 1.355(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.498(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 C52 1.385(11) . ?
C47 C48 1.434(15) . ?
C48 C49 1.381(13) . ?
C49 C50 1.41(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.40(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
S6' C44' 1.721(10) . ?
S6' C41' 1.728(10) . ?
O15' N21' 1.240(12) . ?
O16' N21' 1.234(11) . ?
N20' C47' 1.371(13) . ?
N20' C41' 1.392(14) . ?
N20' H20B 0.862(11) . ?
N21' C48' 1.441(17) . ?
N22' C46' 1.10(3) . ?
C41' C42' 1.353(12) . ?
C42' C43' 1.436(11) . ?
C42' C46' 1.459(15) . ?
C43' C44' 1.334(12) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.503(10) . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C47' C48' 1.400(17) . ?
C47' C52' 1.412(15) . ?
C48' C49' 1.389(15) . ?
C49' C50' 1.358(12) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.43(2) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.35(3) . ?
C51' H51' 0.9500 . ?
C52' H52' 0.9500 . ?
O17 C53 1.48(3) . ?
O17 H17O 0.8400 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O3 112.30(13) . . ?
O1 S1 O2 112.40(13) . . ?
O3 S1 O2 112.46(13) . . ?
O1 S1 C1 106.29(14) . . ?
O3 S1 C1 106.22(14) . . ?
O2 S1 C1 106.59(14) . . ?
O4 S2 O5 111.95(12) . . ?
O4 S2 O6 112.29(12) . . ?
O5 S2 O6 113.40(13) . . ?
O4 S2 C7 109.69(19) . . ?
O5 S2 C7 103.7(2) . . ?
O6 S2 C7 105.18(19) . . ?
O4 S2 C7' 102.99(17) . . ?
O5 S2 C7' 108.09(19) . . ?
O6 S2 C7' 107.40(17) . . ?
N2 N1 C4 113.7(3) . . ?
N1 N2 C10' 115.3(3) . . ?
N1 N2 C10 113.0(3) . . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 S1 120.7(2) . . ?
C2 C1 S1 118.8(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 N1 116.0(3) . . ?
C3 C4 N1 123.5(3) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 S2 120.5(3) . . ?
C12 C7 S2 119.4(3) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 N2 127.1(3) . . ?
C11 C10 N2 112.6(3) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C8' C7' C12' 120.0 . . ?
C8' C7' S2 119.5(3) . . ?
C12' C7' S2 120.5(3) . . ?
C7' C8' C9' 120.0 . . ?
C7' C8' H8' 120.0 . . ?
C9' C8' H8' 120.0 . . ?
C10' C9' C8' 120.0 . . ?
C10' C9' H9' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
N2 C10' C11' 116.8(3) . . ?
N2 C10' C9' 122.6(3) . . ?
C11' C10' C9' 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C11' C12' C7' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C7' C12' H12' 120.0 . . ?
O8 S3 O7 111.84(13) . . ?
O8 S3 O9 113.20(13) . . ?
O7 S3 O9 112.48(13) . . ?
O8 S3 C13 106.44(14) . . ?
O7 S3 C13 105.54(14) . . ?
O9 S3 C13 106.70(14) . . ?
O10 S4 O11 113.69(13) . . ?
O10 S4 O12 111.65(13) . . ?
O11 S4 O12 112.26(13) . . ?
O10 S4 C19' 105.7(2) . . ?
O11 S4 C19' 109.3(2) . . ?
O12 S4 C19' 103.50(19) . . ?
O10 S4 C19 106.5(2) . . ?
O11 S4 C19 103.8(2) . . ?
O12 S4 C19 108.26(19) . . ?
N4 N3 C16 112.5(3) . . ?
N3 N4 C22 115.2(4) . . ?
N3 N4 C22' 112.1(3) . . ?
C18 C13 C14 120.0(3) . . ?
C18 C13 S3 121.3(3) . . ?
C14 C13 S3 118.6(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 N3 115.2(3) . . ?
C15 C16 N3 123.9(3) . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 120.1(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 S4 116.7(3) . . ?
C24 C19 S4 123.3(3) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N4 C22 C21 123.1(4) . . ?
N4 C22 C23 116.6(4) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' S4 121.5(3) . . ?
C24' C19' S4 118.5(3) . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C22' C23' 120.0 . . ?
C21' C22' N4 125.0(4) . . ?
C23' C22' N4 114.6(4) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C19' C24' H24' 120.0 . . ?
C25 N5 H5A 120.0 . . ?
C25 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C25 N6 H6C 120.0 . . ?
C25 N6 H6D 120.0 . . ?
H6C N6 H6D 120.0 . . ?
C25 N7 H7C 120.0 . . ?
C25 N7 H7D 120.0 . . ?
H7C N7 H7D 120.0 . . ?
N7 C25 N5 120.2(3) . . ?
N7 C25 N6 120.4(3) . . ?
N5 C25 N6 119.4(3) . . ?
C26 N8 H8A 120.0 . . ?
C26 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C26 N9 H9A 120.0 . . ?
C26 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C26 N10 H10A 120.0 . . ?
C26 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
N9 C26 N8 119.6(3) . . ?
N9 C26 N10 119.8(3) . . ?
N8 C26 N10 120.6(3) . . ?
C27 N11 H11A 120.0 . . ?
C27 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C27 N12 H12A 120.0 . . ?
C27 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C27 N13 H13A 120.0 . . ?
C27 N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
N12 C27 N11 120.5(3) . . ?
N12 C27 N13 119.8(3) . . ?
N11 C27 N13 119.7(3) . . ?
C28 N14 H14A 120.0 . . ?
C28 N14 H14B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C28 N15 H15A 120.0 . . ?
C28 N15 H15B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
C28 N16 H16A 120.0 . . ?
C28 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
N15 C28 N16 121.5(3) . . ?
N15 C28 N14 119.3(3) . . ?
N16 C28 N14 119.2(3) . . ?
C29 S5 C32 92.8(3) . . ?
C35 N17 C29 130.8(9) . . ?
C35 N17 H17N 115(4) . . ?
C29 N17 H17N 114(4) . . ?
O14 N18 O13 121.6(7) . . ?
O14 N18 C36 118.7(6) . . ?
O13 N18 C36 119.6(7) . . ?
C30 C29 N17 123.8(7) . . ?
C30 C29 S5 109.5(6) . . ?
N17 C29 S5 126.7(5) . . ?
C29 C30 C31 114.3(10) . . ?
C29 C30 C34 121.3(8) . . ?
C31 C30 C34 124.2(10) . . ?
C32 C31 C30 112.5(8) . . ?
C32 C31 H31 123.8 . . ?
C30 C31 H31 123.8 . . ?
C31 C32 C33 130.2(6) . . ?
C31 C32 S5 111.0(5) . . ?
C33 C32 S5 118.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N19 C34 C30 176.4(12) . . ?
N17 C35 C36 123.2(15) . . ?
N17 C35 C40 121.6(14) . . ?
C36 C35 C40 115.2(14) . . ?
C37 C36 C35 122.9(10) . . ?
C37 C36 N18 116.4(6) . . ?
C35 C36 N18 120.7(10) . . ?
C36 C37 C38 122.0(9) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 113.0(13) . . ?
C39 C38 H38 123.5 . . ?
C37 C38 H38 123.5 . . ?
C40 C39 C38 125.4(13) . . ?
C40 C39 H39 117.3 . . ?
C38 C39 H39 117.3 . . ?
C39 C40 C35 121.4(11) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C41 S6 C44 91.5(5) . . ?
C47 N20 C41 125.4(9) . . ?
C47 N20 H20A 113(5) . . ?
C41 N20 H20A 118(5) . . ?
O16 N21 O15 121.9(8) . . ?
O16 N21 C48 118.4(7) . . ?
O15 N21 C48 119.7(9) . . ?
C42 C41 N20 122.0(8) . . ?
C42 C41 S6 112.8(7) . . ?
N20 C41 S6 125.0(9) . . ?
C41 C42 C46 124.9(10) . . ?
C41 C42 C43 111.2(8) . . ?
C46 C42 C43 123.7(11) . . ?
C44 C43 C42 113.8(7) . . ?
C44 C43 H43 123.1 . . ?
C42 C43 H43 123.1 . . ?
C43 C44 C45 130.3(7) . . ?
C43 C44 S6 110.5(5) . . ?
C45 C44 S6 119.0(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N22 C46 C42 174.4(18) . . ?
C52 C47 N20 122.4(9) . . ?
C52 C47 C48 116.1(9) . . ?
N20 C47 C48 121.3(8) . . ?
C49 C48 C47 121.4(8) . . ?
C49 C48 N21 116.6(8) . . ?
C47 C48 N21 122.0(8) . . ?
C48 C49 C50 121.7(11) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 116.0(15) . . ?
C51 C50 H50 122.0 . . ?
C49 C50 H50 122.0 . . ?
C52 C51 C50 122.7(11) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C51 C52 C47 121.8(8) . . ?
C51 C52 H52 119.1 . . ?
C47 C52 H52 119.1 . . ?
C44' S6' C41' 92.6(5) . . ?
C47' N20' C41' 130.2(12) . . ?
C47' N20' H20B 125(9) . . ?
C41' N20' H20B 105(9) . . ?
O16' N21' O15' 120.3(12) . . ?
O16' N21' C48' 119.6(12) . . ?
O15' N21' C48' 120.1(11) . . ?
C42' C41' N20' 123.9(9) . . ?
C42' C41' S6' 110.1(6) . . ?
N20' C41' S6' 126.0(7) . . ?
C41' C42' C43' 113.0(8) . . ?
C41' C42' C46' 122.2(9) . . ?
C43' C42' C46' 124.8(9) . . ?
C44' C43' C42' 113.4(8) . . ?
C44' C43' H43' 123.3 . . ?
C42' C43' H43' 123.3 . . ?
C43' C44' C45' 128.3(8) . . ?
C43' C44' S6' 110.9(6) . . ?
C45' C44' S6' 120.7(7) . . ?
C44' C45' H45D 109.5 . . ?
C44' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C44' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
N22' C46' C42' 176.7(16) . . ?
N20' C47' C48' 121.2(14) . . ?
N20' C47' C52' 122.9(14) . . ?
C48' C47' C52' 115.9(10) . . ?
C49' C48' C47' 121.7(11) . . ?
C49' C48' N21' 115.5(10) . . ?
C47' C48' N21' 122.9(12) . . ?
C50' C49' C48' 121.6(11) . . ?
C50' C49' H49' 119.2 . . ?
C48' C49' H49' 119.2 . . ?
C49' C50' C51' 117.7(14) . . ?
C49' C50' H50' 121.1 . . ?
C51' C50' H50' 121.1 . . ?
C52' C51' C50' 120(2) . . ?
C52' C51' H51' 119.9 . . ?
C50' C51' H51' 119.9 . . ?
C51' C52' C47' 122.6(14) . . ?
C51' C52' H52' 118.7 . . ?
C47' C52' H52' 118.7 . . ?
C53 O17 H17O 109.5 . . ?
O17 C53 H53A 109.5 . . ?
O17 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O17 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_18mdw1r-APS
_database_code_depnum_ccdc_archive 'CCDC 1992989'
loop_
_audit_author_name
_audit_author_address
'Chunhua Tony Hu'
;New York University
United States of America
;
_audit_update_record             
;
2020-03-26 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 N12 O10 S4'
_chemical_formula_weight         975.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0005 '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 0.0007 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0448 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   12.1138(6)
_cell_length_b                   12.6936(6)
_cell_length_c                   28.9706(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4454.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    908
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      17.31

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            167081
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.274
_diffrn_reflns_theta_max         18.685
_diffrn_reflns_theta_full        14.357
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8673
_reflns_number_gt                7249
_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 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0726P)²+2.4494P] 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         8673
_refine_ls_number_parameters     318
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_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 0.41622(3) 0.93946(2) 0.68187(2) 0.02628(8) Uani 1 1 d . . . . .
O1 O 0.41101(9) 0.82803(8) 0.69439(4) 0.0314(2) Uani 1 1 d . . . . .
O2 O 0.30723(9) 0.98879(8) 0.68130(4) 0.0300(2) Uani 1 1 d . . . . .
O3 O 0.49555(9) 0.99627(8) 0.71065(4) 0.0311(2) Uani 1 1 d . . . . .
C1 C 0.46831(11) 0.94384(10) 0.62490(5) 0.0259(2) Uani 1 1 d . . . . .
C2 C 0.41149(11) 0.99461(10) 0.59099(5) 0.0256(2) Uani 1 1 d . . . . .
H2 H 0.342891 1.027395 0.597791 0.031 Uiso 1 1 calc R U . . .
C3 C 0.45515(10) 0.99859(9) 0.54508(5) 0.0243(2) Uani 1 1 d . . . . .
C4 C 0.39942(11) 1.05073(10) 0.50936(5) 0.0263(2) Uani 1 1 d . . . . .
H4 H 0.331735 1.085535 0.515823 0.032 Uiso 1 1 calc R U . . .
C5 C 0.44147(11) 1.05256(10) 0.46439(5) 0.0253(2) Uani 1 1 d . . . . .
C6 C 0.38516(12) 1.10488(12) 0.42728(5) 0.0308(3) Uani 1 1 d . . . . .
H6 H 0.316587 1.138710 0.433066 0.037 Uiso 1 1 calc R U . . .
C7 C 0.42857(12) 1.10675(12) 0.38392(5) 0.0313(3) Uani 1 1 d . . . . .
H7 H 0.390414 1.141542 0.359659 0.038 Uiso 1 1 calc R U . . .
N1 N 0.21165(11) 0.71022(9) 0.70298(4) 0.0322(2) Uani 1 1 d . . . . .
H1A H 0.204839 0.642393 0.697388 0.039 Uiso 1 1 calc R U . . .
H1B H 0.267817 0.745462 0.691460 0.039 Uiso 1 1 calc R U . . .
N2 N 0.14982(11) 0.86229(9) 0.73772(5) 0.0320(2) Uani 1 1 d . . . . .
H2A H 0.101707 0.895395 0.755255 0.038 Uiso 1 1 calc R U . . .
H2B H 0.206311 0.896737 0.726022 0.038 Uiso 1 1 calc R U . . .
N3 N 0.05214(11) 0.70730(10) 0.74637(5) 0.0317(2) Uani 1 1 d . . . . .
H3A H 0.044717 0.639456 0.740948 0.038 Uiso 1 1 calc R U . . .
H3B H 0.003143 0.740486 0.763449 0.038 Uiso 1 1 calc R U . . .
C8 C 0.13706(12) 0.75947(10) 0.72883(5) 0.0281(2) Uani 1 1 d . . . . .
S2 S 0.55919(4) 0.22834(3) 0.60578(2) 0.03921(11) Uani 1 1 d . . . . .
O4 O 0.39825(12) 0.47150(12) 0.48583(5) 0.0477(3) Uani 1 1 d . . . . .
O5 O 0.29103(14) 0.39006(14) 0.43832(5) 0.0556(4) Uani 1 1 d . . . . .
N4 N 0.43525(12) 0.38893(11) 0.56912(5) 0.0355(3) Uani 1 1 d D . . . .
H4N H 0.4510(16) 0.4364(12) 0.5507(5) 0.026(4) Uiso 1 1 d D . . . .
N5 N 0.32733(11) 0.40473(12) 0.47730(5) 0.0356(3) Uani 1 1 d . . . . .
C9 C 0.33833(12) 0.33686(11) 0.55822(5) 0.0294(2) Uani 1 1 d . . . . .
C10 C 0.28489(12) 0.34185(11) 0.51505(5) 0.0299(2) Uani 1 1 d . . . . .
C11 C 0.18698(13) 0.28629(13) 0.50675(6) 0.0365(3) Uani 1 1 d . . . . .
H11 H 0.152803 0.290335 0.477286 0.044 Uiso 1 1 calc R U . . .
C12 C 0.13985(13) 0.22582(13) 0.54097(7) 0.0394(3) Uani 1 1 d . . . . .
H12 H 0.073324 0.188373 0.535278 0.047 Uiso 1 1 calc R U . . .
C13 C 0.19074(14) 0.22019(13) 0.58395(6) 0.0389(3) Uani 1 1 d . . . . .
H13 H 0.158431 0.179118 0.607800 0.047 Uiso 1 1 calc R U . . .
C14 C 0.28606(14) 0.27289(12) 0.59201(6) 0.0351(3) Uani 1 1 d . . . . .
H14 H 0.319420 0.266812 0.621569 0.042 Uiso 1 1 calc R U . . .
C15 C 0.50509(12) 0.35445(12) 0.60466(5) 0.0308(3) Uani 1 1 d . . . . .
C16 C 0.54623(17) 0.41154(13) 0.64072(6) 0.0430(4) Uani 1 1 d D . . . .
C17 C 0.62291(18) 0.35425(14) 0.66871(7) 0.0458(4) Uani 1 1 d . . . . .
H17 H 0.659506 0.383694 0.694685 0.055 Uiso 1 1 calc R U . . .
C18 C 0.63792(13) 0.25344(13) 0.65430(5) 0.0349(3) Uani 1 1 d . . . . .
C20 C 0.70712(16) 0.16786(15) 0.67444(7) 0.0441(4) Uani 1 1 d . . . . .
H20A H 0.661853 0.104693 0.678913 0.066 Uiso 1 1 calc R U . . .
H20B H 0.736827 0.190927 0.704231 0.066 Uiso 1 1 calc R U . . .
H20C H 0.768158 0.151707 0.653393 0.066 Uiso 1 1 calc R U . . .
N6 N 0.4527(8) 0.5887(4) 0.6678(2) 0.0544(16) Uani 0.536(15) 1 d . . P A 1
C19 C 0.4927(6) 0.5103(4) 0.6559(2) 0.0418(10) Uani 0.536(15) 1 d D . P A 1
N6A N 0.496(2) 0.5998(11) 0.6559(8) 0.0544(16) Uani 0.266(16) 1 d . . P A 2
C19A C 0.5246(19) 0.5196(9) 0.6470(6) 0.0418(10) Uani 0.266(16) 1 d D . P A 2
N6B N 0.5197(15) 0.6148(12) 0.6425(8) 0.0544(16) Uani 0.198(17) 1 d . . P A 3
C19B C 0.5381(15) 0.5271(8) 0.6386(5) 0.0418(10) Uani 0.198(17) 1 d D . P A 3


_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 1.4614(11) . ?
S1 O1 1.4615(11) . ?
S1 O3 1.4625(11) . ?
S1 C1 1.7679(14) . ?
C1 C2 1.3616(18) . ?
C1 C7 1.4276(19) 5_676 ?
C2 C3 1.4324(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.4014(18) . ?
C3 C5 1.4371(18) 5_676 ?
C4 C5 1.3991(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.4361(19) . ?
C6 C7 1.362(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N1 C8 1.3297(19) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C8 1.3391(17) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 C8 1.3249(19) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
S2 C18 1.7284(16) . ?
S2 C15 1.7300(16) . ?
O4 N5 1.2319(19) . ?
O5 N5 1.2260(19) . ?
N4 C9 1.3839(19) . ?
N4 C15 1.403(2) . ?
N4 H4N 0.828(9) . ?
N5 C10 1.448(2) . ?
C9 C10 1.410(2) . ?
C9 C14 1.421(2) . ?
C10 C11 1.401(2) . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.355(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.366(2) . ?
C16 C19A 1.408(9) . ?
C16 C17 1.431(3) . ?
C16 C19B 1.472(11) . ?
C16 C19 1.479(5) . ?
C17 C18 1.358(2) . ?
C17 H17 0.9500 . ?
C18 C20 1.491(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N6 C19 1.159(6) . ?
N6A C19A 1.105(13) . ?
N6B C19B 1.141(16) . ?

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 112.23(7) . . ?
O2 S1 O3 112.88(6) . . ?
O1 S1 O3 111.35(6) . . ?
O2 S1 C1 107.37(6) . . ?
O1 S1 C1 106.11(6) . . ?
O3 S1 C1 106.40(6) . . ?
C2 C1 C7 121.75(13) . 5_676 ?
C2 C1 S1 120.52(10) . . ?
C7 C1 S1 117.72(10) 5_676 . ?
C1 C2 C3 120.00(12) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 121.63(12) . . ?
C4 C3 C5 119.49(12) . 5_676 ?
C2 C3 C5 118.89(12) . 5_676 ?
C5 C4 C3 121.32(12) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 122.13(12) . . ?
C4 C5 C3 119.18(12) . 5_676 ?
C6 C5 C3 118.69(12) . 5_676 ?
C7 C6 C5 121.01(13) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C1 119.66(13) . 5_676 ?
C6 C7 H7 120.2 . . ?
C1 C7 H7 120.2 5_676 . ?
C8 N1 H1A 120.0 . . ?
C8 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C8 N2 H2A 120.0 . . ?
C8 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N3 C8 N1 120.57(13) . . ?
N3 C8 N2 120.20(13) . . ?
N1 C8 N2 119.21(13) . . ?
C18 S2 C15 93.08(8) . . ?
C9 N4 C15 122.01(13) . . ?
C9 N4 H4N 113.3(14) . . ?
C15 N4 H4N 124.2(14) . . ?
O5 N5 O4 122.65(15) . . ?
O5 N5 C10 118.98(14) . . ?
O4 N5 C10 118.37(13) . . ?
N4 C9 C10 124.79(13) . . ?
N4 C9 C14 119.60(14) . . ?
C10 C9 C14 115.61(13) . . ?
C11 C10 C9 121.24(14) . . ?
C11 C10 N5 116.63(14) . . ?
C9 C10 N5 122.12(13) . . ?
C12 C11 C10 120.52(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.28(15) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.44(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 122.90(16) . . ?
C13 C14 H14 118.5 . . ?
C9 C14 H14 118.5 . . ?
C16 C15 N4 128.03(15) . . ?
C16 C15 S2 109.79(12) . . ?
N4 C15 S2 122.07(11) . . ?
C15 C16 C19A 123.2(6) . . ?
C15 C16 C17 113.61(15) . . ?
C19A C16 C17 122.9(6) . . ?
C15 C16 C19B 118.2(6) . . ?
C17 C16 C19B 125.0(6) . . ?
C15 C16 C19 121.1(3) . . ?
C17 C16 C19 123.2(2) . . ?
C18 C17 C16 113.04(15) . . ?
C18 C17 H17 123.5 . . ?
C16 C17 H17 123.5 . . ?
C17 C18 C20 129.91(16) . . ?
C17 C18 S2 110.47(13) . . ?
C20 C18 S2 119.61(13) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C19 C16 178.6(5) . . ?
N6A C19A C16 170.1(12) . . ?
N6B C19B C16 169.0(13) . . ?

_refine_diff_density_max         0.870
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.067

# start Validation Reply Form
_vrf_PLAT430_18mdw1r-APS         
;
PROBLEM: Short Inter D...A Contact  O4       ..O4       .       2.70 Ang.  
RESPONSE: It forms a three-centre hydrogen bond among C=O...O=C and N-H.
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# end Validation Reply Form



