# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_31
_database_code_depnum_ccdc_archive 'CCDC 1034010'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;


_chemical_formula_sum            'C27 H25 N O6 S'
_chemical_formula_moiety         'C27 H25 N O6 S'
_chemical_formula_weight         491.56
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   5.5082(17)
_cell_length_b                   10.112(2)
_cell_length_c                   11.961(2)
_cell_angle_alpha                66.024(17)
_cell_angle_beta                 83.58(3)
_cell_angle_gamma                78.23(2)
_cell_volume                     595.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2277
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             258.00
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.991

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            3716
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_theta_max         25.295
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.640
_diffrn_reflns_point_group_measured_fraction_full 0.649
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2782
_reflns_number_gt                2644
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0936
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2782
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 621 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, S., Flack, H.D. and Wagner, T. Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.27011(15) 0.87597(10) 1.13602(9) 0.0239(3) Uani 1 1 d . . .
O2 O -0.0306(6) 0.7810(3) 0.9901(3) 0.0349(8) Uani 1 1 d . . .
O3 O 0.4268(5) 0.9719(3) 1.1380(3) 0.0288(7) Uani 1 1 d . . .
O4 O 0.3733(6) 0.7327(3) 1.1412(3) 0.0339(8) Uani 1 1 d . . .
O10 O 0.4860(5) 0.4706(3) 0.6449(2) 0.0239(7) Uani 1 1 d . . .
O14 O 0.6163(6) 1.0989(3) 0.5949(3) 0.0328(8) Uani 1 1 d . . .
O15 O 0.2057(5) 1.1720(3) 0.5714(3) 0.0351(8) Uani 1 1 d . . .
N1 N 0.1274(6) 0.9680(3) 1.0014(3) 0.0202(8) Uani 1 1 d . . .
C2 C 0.0675(8) 0.8869(4) 0.9376(4) 0.0235(9) Uani 1 1 d . . .
C3 C 0.1477(7) 0.9393(4) 0.8023(3) 0.0210(9) Uani 1 1 d . . .
C4 C 0.3441(7) 1.0404(4) 0.7719(3) 0.0197(9) Uani 1 1 d . . .
C5 C 0.2485(8) 1.1576(5) 0.8205(4) 0.0215(9) Uani 1 1 d . . .
C6 C 0.1482(7) 1.1217(4) 0.9329(4) 0.0200(9) Uani 1 1 d . . .
C7 C 0.2374(7) 0.8103(4) 0.7653(3) 0.0190(9) Uani 1 1 d . . .
C8 C 0.4564(7) 0.7141(4) 0.8089(4) 0.0198(9) Uani 1 1 d . . .
C9 C 0.5453(7) 0.5987(4) 0.7721(3) 0.0208(9) Uani 1 1 d . . .
C10 C 0.4129(7) 0.5799(4) 0.6895(3) 0.0182(9) Uani 1 1 d . . .
C11 C 0.1917(8) 0.6730(5) 0.6463(4) 0.0230(10) Uani 1 1 d . . .
C12 C 0.1048(7) 0.7872(4) 0.6835(3) 0.0212(9) Uani 1 1 d . . .
C13 C 0.7227(8) 0.3798(5) 0.6793(4) 0.0300(10) Uani 1 1 d . . .
C14 C 0.4079(8) 1.1044(4) 0.6374(4) 0.0239(9) Uani 1 1 d . . .
C16 C 0.2401(11) 1.2420(6) 0.4379(4) 0.0506(15) Uani 1 1 d . . .
C17 C 0.2964(19) 1.3879(7) 0.4000(6) 0.104(3) Uani 1 1 d . . .
C19 C 0.0330(7) 1.2259(4) 0.9894(3) 0.0206(9) Uani 1 1 d . . .
C20 C -0.1927(7) 1.2124(4) 1.0553(4) 0.0232(9) Uani 1 1 d . . .
C21 C -0.3007(8) 1.3166(5) 1.1011(4) 0.0265(10) Uani 1 1 d . . .
C22 C -0.1894(8) 1.4361(5) 1.0828(4) 0.0296(10) Uani 1 1 d . . .
C23 C 0.0363(9) 1.4494(5) 1.0170(4) 0.0298(11) Uani 1 1 d . . .
C24 C 0.1476(8) 1.3448(4) 0.9710(4) 0.0233(9) Uani 1 1 d . . .
C25 C 0.0408(7) 0.8622(4) 1.2524(3) 0.0216(9) Uani 1 1 d . . .
C26 C -0.1051(8) 0.7542(5) 1.2869(4) 0.0269(10) Uani 1 1 d . . .
C27 C -0.2821(9) 0.7476(5) 1.3799(4) 0.0365(12) Uani 1 1 d . . .
C28 C -0.3142(9) 0.8468(6) 1.4343(4) 0.0366(12) Uani 1 1 d . . .
C29 C -0.1707(9) 0.9534(5) 1.3994(4) 0.0349(12) Uani 1 1 d . . .
C30 C 0.0095(8) 0.9624(5) 1.3071(4) 0.0295(10) Uani 1 1 d . . .
H3 H -0.00183 0.99929 0.7538 0.0252 Uiso 1 1 calc R . .
H4 H 0.49862 0.97972 0.81568 0.0236 Uiso 1 1 calc R . .
H5 H 0.25987 1.25728 0.77094 0.0258 Uiso 1 1 calc R . .
H8 H 0.54785 0.72742 0.8652 0.0238 Uiso 1 1 calc R . .
H9 H 0.69512 0.53344 0.80329 0.0249 Uiso 1 1 calc R . .
H11 H 0.09969 0.6584 0.59091 0.0276 Uiso 1 1 calc R . .
H12 H -0.04694 0.85088 0.65327 0.0255 Uiso 1 1 calc R . .
H13A H 0.75271 0.30733 0.64222 0.0360 Uiso 1 1 calc R . .
H13B H 0.85209 0.44093 0.65073 0.0360 Uiso 1 1 calc R . .
H13C H 0.72568 0.32891 0.76865 0.0360 Uiso 1 1 calc R . .
H16A H 0.37713 1.18086 0.41034 0.0607 Uiso 1 1 calc R . .
H16B H 0.087 1.2481 0.39853 0.0607 Uiso 1 1 calc R . .
H17A H 0.3182 1.43161 0.31068 0.1253 Uiso 1 1 calc R . .
H17B H 0.15957 1.44913 0.42593 0.1253 Uiso 1 1 calc R . .
H17C H 0.44946 1.38194 0.43772 0.1253 Uiso 1 1 calc R . .
H20 H -0.27163 1.13185 1.0685 0.0278 Uiso 1 1 calc R . .
H21 H -0.45416 1.30667 1.14601 0.0318 Uiso 1 1 calc R . .
H22 H -0.26582 1.50732 1.11457 0.0356 Uiso 1 1 calc R . .
H23 H 0.11432 1.53037 1.00358 0.0358 Uiso 1 1 calc R . .
H24 H 0.30206 1.35405 0.92696 0.0279 Uiso 1 1 calc R . .
H26 H -0.08407 0.68712 1.248 0.0322 Uiso 1 1 calc R . .
H27 H -0.38271 0.67374 1.40643 0.0438 Uiso 1 1 calc R . .
H28 H -0.43815 0.84105 1.49727 0.0439 Uiso 1 1 calc R . .
H29 H -0.19439 1.02082 1.43802 0.0419 Uiso 1 1 calc R . .
H30 H 0.11031 1.03604 1.28172 0.0354 Uiso 1 1 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O3 1.433(4) yes . .
S1 O4 1.423(3) yes . .
S1 N1 1.686(3) yes . .
S1 C25 1.753(4) yes . .
O2 C2 1.203(5) yes . .
O10 C10 1.384(6) yes . .
O10 C13 1.427(5) yes . .
O14 C14 1.203(5) yes . .
O15 C14 1.333(5) yes . .
O15 C16 1.468(5) yes . .
N1 C2 1.428(7) yes . .
N1 C6 1.455(5) yes . .
C2 C3 1.528(5) yes . .
C3 C4 1.552(6) yes . .
C3 C7 1.516(7) yes . .
C4 C5 1.503(7) yes . .
C4 C14 1.500(5) yes . .
C5 C6 1.328(6) yes . .
C6 C19 1.477(6) yes . .
C7 C8 1.387(5) yes . .
C7 C12 1.400(7) yes . .
C8 C9 1.390(7) yes . .
C9 C10 1.383(7) yes . .
C10 C11 1.384(5) yes . .
C11 C12 1.380(7) yes . .
C16 C17 1.446(10) yes . .
C19 C20 1.396(5) yes . .
C19 C24 1.398(7) yes . .
C20 C21 1.380(7) yes . .
C21 C22 1.394(7) yes . .
C22 C23 1.395(6) yes . .
C23 C24 1.389(7) yes . .
C25 C26 1.388(7) yes . .
C25 C30 1.387(7) yes . .
C26 C27 1.385(6) yes . .
C27 C28 1.376(9) yes . .
C28 C29 1.367(8) yes . .
C29 C30 1.386(6) yes . .
C3 H3 1.000 no . .
C4 H4 1.000 no . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O3 S1 O4 120.61(18) yes . . .
O3 S1 N1 104.09(17) yes . . .
O3 S1 C25 108.3(2) yes . . .
O4 S1 N1 106.8(2) yes . . .
O4 S1 C25 109.10(18) yes . . .
N1 S1 C25 107.16(17) yes . . .
C10 O10 C13 117.3(4) yes . . .
C14 O15 C16 117.7(4) yes . . .
S1 N1 C2 119.0(2) yes . . .
S1 N1 C6 118.6(3) yes . . .
C2 N1 C6 118.8(3) yes . . .
O2 C2 N1 121.0(4) yes . . .
O2 C2 C3 123.3(5) yes . . .
N1 C2 C3 115.6(4) yes . . .
C2 C3 C4 111.1(4) yes . . .
C2 C3 C7 111.0(3) yes . . .
C4 C3 C7 112.2(3) yes . . .
C3 C4 C5 108.5(3) yes . . .
C3 C4 C14 111.9(4) yes . . .
C5 C4 C14 111.9(3) yes . . .
C4 C5 C6 119.9(4) yes . . .
N1 C6 C5 116.9(4) yes . . .
N1 C6 C19 117.1(3) yes . . .
C5 C6 C19 125.6(3) yes . . .
C3 C7 C8 121.0(4) yes . . .
C3 C7 C12 120.9(3) yes . . .
C8 C7 C12 118.1(4) yes . . .
C7 C8 C9 121.5(4) yes . . .
C8 C9 C10 119.2(3) yes . . .
O10 C10 C9 124.2(3) yes . . .
O10 C10 C11 115.5(4) yes . . .
C9 C10 C11 120.3(4) yes . . .
C10 C11 C12 120.1(5) yes . . .
C7 C12 C11 120.8(4) yes . . .
O14 C14 O15 124.3(4) yes . . .
O14 C14 C4 124.0(4) yes . . .
O15 C14 C4 111.7(3) yes . . .
O15 C16 C17 111.4(5) yes . . .
C6 C19 C20 121.5(4) yes . . .
C6 C19 C24 118.9(3) yes . . .
C20 C19 C24 119.5(4) yes . . .
C19 C20 C21 119.7(4) yes . . .
C20 C21 C22 121.4(4) yes . . .
C21 C22 C23 118.8(5) yes . . .
C22 C23 C24 120.4(5) yes . . .
C19 C24 C23 120.2(4) yes . . .
S1 C25 C26 120.1(4) yes . . .
S1 C25 C30 118.2(3) yes . . .
C26 C25 C30 121.7(4) yes . . .
C25 C26 C27 117.7(5) yes . . .
C26 C27 C28 120.8(5) yes . . .
C27 C28 C29 121.1(4) yes . . .
C28 C29 C30 119.5(5) yes . . .
C25 C30 C29 119.1(5) yes . . .
C2 C3 H3 107.439 no . . .
C4 C3 H3 107.445 no . . .
C7 C3 H3 107.442 no . . .
C3 C4 H4 108.106 no . . .
C5 C4 H4 108.100 no . . .
C14 C4 H4 108.107 no . . .
C4 C5 H5 120.069 no . . .
C6 C5 H5 120.069 no . . .
C7 C8 H8 119.249 no . . .
C9 C8 H8 119.251 no . . .
C8 C9 H9 120.382 no . . .
C10 C9 H9 120.377 no . . .
C10 C11 H11 119.974 no . . .
C12 C11 H11 119.973 no . . .
C7 C12 H12 119.596 no . . .
C11 C12 H12 119.592 no . . .
O10 C13 H13A 109.470 no . . .
O10 C13 H13B 109.470 no . . .
O10 C13 H13C 109.470 no . . .
H13A C13 H13B 109.471 no . . .
H13A C13 H13C 109.474 no . . .
H13B C13 H13C 109.474 no . . .
O15 C16 H16A 109.337 no . . .
O15 C16 H16B 109.341 no . . .
C17 C16 H16A 109.340 no . . .
C17 C16 H16B 109.337 no . . .
H16A C16 H16B 107.987 no . . .
C16 C17 H17A 109.464 no . . .
C16 C17 H17B 109.475 no . . .
C16 C17 H17C 109.470 no . . .
H17A C17 H17B 109.477 no . . .
H17A C17 H17C 109.471 no . . .
H17B C17 H17C 109.470 no . . .
C19 C20 H20 120.133 no . . .
C21 C20 H20 120.131 no . . .
C20 C21 H21 119.320 no . . .
C22 C21 H21 119.312 no . . .
C21 C22 H22 120.598 no . . .
C23 C22 H22 120.598 no . . .
C22 C23 H23 119.812 no . . .
C24 C23 H23 119.808 no . . .
C19 C24 H24 119.895 no . . .
C23 C24 H24 119.905 no . . .
C25 C26 H26 121.136 no . . .
C27 C26 H26 121.142 no . . .
C26 C27 H27 119.604 no . . .
C28 C27 H27 119.614 no . . .
C27 C28 H28 119.433 no . . .
C29 C28 H28 119.424 no . . .
C28 C29 H29 120.229 no . . .
C30 C29 H29 120.235 no . . .
C25 C30 H30 120.461 no . . .
C29 C30 H30 120.462 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 S1 N1 C2 146.7(2) no . . . .
O3 S1 N1 C6 -11.5(3) no . . . .
O3 S1 C25 C26 -167.1(2) no . . . .
O3 S1 C25 C30 13.4(3) no . . . .
O4 S1 N1 C2 18.1(3) no . . . .
O4 S1 N1 C6 -140.1(2) no . . . .
O4 S1 C25 C26 -34.1(3) no . . . .
O4 S1 C25 C30 146.4(2) no . . . .
N1 S1 C25 C26 81.1(3) no . . . .
N1 S1 C25 C30 -98.4(3) no . . . .
C25 S1 N1 C2 -98.7(3) no . . . .
C25 S1 N1 C6 103.1(3) no . . . .
C13 O10 C10 C9 -5.2(5) no . . . .
C13 O10 C10 C11 175.0(3) no . . . .
C14 O15 C16 C17 -83.9(5) no . . . .
C16 O15 C14 O14 1.1(7) no . . . .
C16 O15 C14 C4 179.1(4) no . . . .
S1 N1 C2 O2 46.8(5) no . . . .
S1 N1 C2 C3 -130.3(2) no . . . .
S1 N1 C6 C5 121.0(3) no . . . .
S1 N1 C6 C19 -65.1(4) no . . . .
C2 N1 C6 C5 -37.2(5) no . . . .
C2 N1 C6 C19 136.7(3) no . . . .
C6 N1 C2 O2 -155.1(3) no . . . .
C6 N1 C2 C3 27.8(4) no . . . .
O2 C2 C3 C4 -160.3(3) no . . . .
O2 C2 C3 C7 -34.8(5) no . . . .
N1 C2 C3 C4 16.7(4) no . . . .
N1 C2 C3 C7 142.2(3) no . . . .
C2 C3 C4 C5 -50.6(3) no . . . .
C2 C3 C4 C14 -174.7(3) no . . . .
C2 C3 C7 C8 -68.7(4) no . . . .
C2 C3 C7 C12 113.0(4) no . . . .
C4 C3 C7 C8 56.2(4) no . . . .
C4 C3 C7 C12 -122.1(3) no . . . .
C7 C3 C4 C5 -175.5(2) no . . . .
C7 C3 C4 C14 60.5(3) no . . . .
C3 C4 C5 C6 45.7(5) no . . . .
C3 C4 C14 O14 -128.6(4) no . . . .
C3 C4 C14 O15 53.4(5) no . . . .
C5 C4 C14 O14 109.3(5) no . . . .
C5 C4 C14 O15 -68.7(5) no . . . .
C14 C4 C5 C6 169.8(4) no . . . .
C4 C5 C6 N1 -2.6(6) no . . . .
C4 C5 C6 C19 -175.9(3) no . . . .
N1 C6 C19 C20 -38.0(5) no . . . .
N1 C6 C19 C24 145.2(3) no . . . .
C5 C6 C19 C20 135.3(4) no . . . .
C5 C6 C19 C24 -41.5(6) no . . . .
C3 C7 C8 C9 -177.6(3) no . . . .
C3 C7 C12 C11 177.5(3) no . . . .
C8 C7 C12 C11 -0.8(5) no . . . .
C12 C7 C8 C9 0.7(5) no . . . .
C7 C8 C9 C10 0.4(5) no . . . .
C8 C9 C10 O10 178.8(3) no . . . .
C8 C9 C10 C11 -1.5(5) no . . . .
O10 C10 C11 C12 -178.9(3) no . . . .
C9 C10 C11 C12 1.4(5) no . . . .
C10 C11 C12 C7 -0.2(5) no . . . .
C6 C19 C20 C21 -176.6(3) no . . . .
C6 C19 C24 C23 176.3(3) no . . . .
C20 C19 C24 C23 -0.6(5) no . . . .
C24 C19 C20 C21 0.3(5) no . . . .
C19 C20 C21 C22 0.2(5) no . . . .
C20 C21 C22 C23 -0.2(6) no . . . .
C21 C22 C23 C24 -0.2(6) no . . . .
C22 C23 C24 C19 0.6(6) no . . . .
S1 C25 C26 C27 179.5(2) no . . . .
S1 C25 C30 C29 -180.0(2) no . . . .
C26 C25 C30 C29 0.5(5) no . . . .
C30 C25 C26 C27 -1.0(5) no . . . .
C25 C26 C27 C28 1.1(5) no . . . .
C26 C27 C28 C29 -0.8(6) no . . . .
C27 C28 C29 C30 0.3(6) no . . . .
C28 C29 C30 C25 -0.2(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 O2 3.061(4) no . .
S1 C19 3.300(4) no . .
O2 O4 2.862(5) no . .
O2 C6 3.553(6) no . .
O2 C7 2.853(5) no . .
O2 C8 3.392(5) no . .
O2 C26 3.432(6) no . .
O3 C6 2.746(5) no . .
O3 C19 3.056(4) no . .
O3 C24 3.573(5) no . .
O3 C30 2.877(5) no . .
O4 C2 2.821(5) no . .
O4 C26 3.012(5) no . .
O14 C3 3.526(5) no . .
O14 C5 3.366(6) no . .
O14 C16 2.712(6) no . .
O14 C17 3.219(7) no . .
O15 C3 2.845(4) no . .
O15 C5 2.958(6) no . .
O15 C7 3.424(4) no . .
N1 C4 2.737(5) no . .
N1 C20 2.982(6) no . .
N1 C26 3.482(5) no . .
C2 C5 2.853(6) no . .
C2 C8 3.152(6) no . .
C2 C12 3.544(7) no . .
C3 C6 2.862(7) no . .
C4 C8 3.083(6) no . .
C5 C24 3.041(7) no . .
C7 C10 2.790(6) no . .
C7 C14 3.031(6) no . .
C8 C11 2.760(7) no . .
C9 C12 2.773(5) no . .
C9 C13 2.820(7) no . .
C14 C17 3.117(7) no . .
C19 C22 2.798(7) no . .
C20 C23 2.785(7) no . .
C20 C25 3.433(5) no . .
C20 C30 3.181(5) no . .
C21 C24 2.769(6) no . .
C25 C28 2.735(6) no . .
C26 C29 2.791(8) no . .
C27 C30 2.762(7) no . .
O2 O4 3.591(5) no . 1_455
O2 C22 3.470(6) no . 1_545
O2 C23 3.183(6) no . 1_545
O3 C20 3.308(6) no . 1_655
O3 C25 3.579(5) no . 1_655
O3 C26 3.192(5) no . 1_655
O3 C27 3.210(5) no . 1_655
O3 C28 3.598(6) no . 1_655
O4 O2 3.591(5) no . 1_655
O10 C5 3.437(5) no . 1_545
O10 C27 3.586(5) no . 1_654
O14 O15 3.431(5) no . 1_655
O14 C12 3.572(5) no . 1_655
O14 C13 3.547(7) no . 1_565
O14 C29 3.239(7) no . 1_654
O15 O14 3.431(5) no . 1_455
O15 C13 3.510(6) no . 1_465
C5 O10 3.437(5) no . 1_565
C5 C13 3.412(6) no . 1_465
C10 C24 3.597(5) no . 1_545
C10 C28 3.577(6) no . 1_654
C11 C29 3.598(5) no . 1_554
C12 O14 3.572(5) no . 1_455
C12 C29 3.485(6) no . 1_554
C13 O14 3.547(7) no . 1_545
C13 O15 3.510(6) no . 1_645
C13 C5 3.412(6) no . 1_645
C20 O3 3.308(6) no . 1_455
C21 C24 3.475(7) no . 1_455
C22 O2 3.470(6) no . 1_565
C23 O2 3.183(6) no . 1_565
C24 C10 3.597(5) no . 1_565
C24 C21 3.475(7) no . 1_655
C25 O3 3.579(5) no . 1_455
C26 O3 3.192(5) no . 1_455
C27 O3 3.210(5) no . 1_455
C27 O10 3.586(5) no . 1_456
C28 O3 3.598(6) no . 1_455
C28 C10 3.577(6) no . 1_456
C29 O14 3.239(7) no . 1_456
C29 C11 3.598(5) no . 1_556
C29 C12 3.485(6) no . 1_556
S1 H20 3.4557 no . .
S1 H26 2.8468 no . .
S1 H30 2.7929 no . .
O2 H3 2.8032 no . .
O2 H8 3.4009 no . .
O2 H26 2.8345 no . .
O3 H30 2.4882 no . .
O4 H8 3.3526 no . .
O4 H26 2.7326 no . .
O10 H9 2.6616 no . .
O10 H11 2.4924 no . .
O14 H4 2.4895 no . .
O14 H5 3.3749 no . .
O14 H16A 2.4519 no . .
O14 H17C 2.7406 no . .
O15 H3 2.5057 no . .
O15 H4 3.1746 no . .
O15 H5 2.9100 no . .
O15 H12 3.5206 no . .
O15 H17A 3.2524 no . .
O15 H17B 2.6059 no . .
O15 H17C 2.6059 no . .
N1 H3 2.9992 no . .
N1 H4 2.8285 no . .
N1 H5 3.2490 no . .
N1 H20 2.7240 no . .
N1 H26 3.4493 no . .
C2 H4 2.7692 no . .
C2 H8 3.0383 no . .
C2 H20 3.5621 no . .
C2 H26 3.5304 no . .
C3 H5 3.2622 no . .
C3 H8 2.6734 no . .
C3 H12 2.6904 no . .
C4 H8 2.9120 no . .
C5 H3 2.6996 no . .
C5 H24 2.8339 no . .
C6 H3 3.1261 no . .
C6 H4 2.7666 no . .
C6 H20 2.6810 no . .
C6 H24 2.6284 no . .
C7 H4 2.7221 no . .
C7 H9 3.2776 no . .
C7 H11 3.2734 no . .
C8 H3 3.3135 no . .
C8 H4 2.7770 no . .
C8 H12 3.2498 no . .
C9 H11 3.2564 no . .
C9 H13B 2.7823 no . .
C9 H13C 2.7215 no . .
C10 H8 3.2473 no . .
C10 H12 3.2500 no . .
C10 H13A 3.2161 no . .
C10 H13B 2.6329 no . .
C10 H13C 2.6329 no . .
C11 H9 3.2589 no . .
C12 H3 2.5482 no . .
C12 H8 3.2496 no . .
C13 H9 2.5218 no . .
C14 H3 2.6898 no . .
C14 H5 2.6095 no . .
C14 H16A 2.5186 no . .
C14 H16B 3.1785 no . .
C14 H17B 3.4759 no . .
C14 H17C 2.8854 no . .
C19 H5 2.6922 no . .
C19 H21 3.2561 no . .
C19 H23 3.2728 no . .
C19 H30 3.2614 no . .
C20 H22 3.2747 no . .
C20 H24 3.2717 no . .
C20 H30 3.0287 no . .
C21 H23 3.2604 no . .
C21 H30 3.3667 no . .
C22 H20 3.2736 no . .
C22 H24 3.2718 no . .
C23 H21 3.2575 no . .
C24 H5 2.8390 no . .
C24 H20 3.2736 no . .
C24 H22 3.2753 no . .
C25 H20 3.0478 no . .
C25 H27 3.2356 no . .
C25 H29 3.2530 no . .
C26 H28 3.2521 no . .
C26 H30 3.2790 no . .
C27 H29 3.2451 no . .
C28 H26 3.2613 no . .
C28 H30 3.2396 no . .
C29 H27 3.2400 no . .
C30 H20 3.0677 no . .
C30 H26 3.2831 no . .
C30 H28 3.2362 no . .
H3 H4 2.8810 no . .
H3 H5 3.3108 no . .
H3 H12 2.3335 no . .
H4 H5 2.7063 no . .
H4 H8 2.3365 no . .
H5 H24 2.4835 no . .
H8 H9 2.3348 no . .
H9 H13A 3.4911 no . .
H9 H13B 2.3785 no . .
H9 H13C 2.2398 no . .
H11 H12 2.3240 no . .
H16A H17A 2.2913 no . .
H16A H17B 2.8045 no . .
H16A H17C 2.3025 no . .
H16B H17A 2.2913 no . .
H16B H17B 2.3026 no . .
H16B H17C 2.8044 no . .
H20 H21 2.3225 no . .
H20 H30 3.1981 no . .
H21 H22 2.3423 no . .
H22 H23 2.3511 no . .
H23 H24 2.3350 no . .
H26 H27 2.3454 no . .
H27 H28 2.3120 no . .
H28 H29 2.3121 no . .
H29 H30 2.3465 no . .
S1 H27 3.5652 no . 1_655
O2 H4 3.2850 no . 1_455
O2 H8 3.1408 no . 1_455
O2 H22 3.0396 no . 1_545
O2 H23 2.4409 no . 1_545
O3 H20 2.3998 no . 1_655
O3 H26 3.4397 no . 1_655
O3 H27 3.4782 no . 1_655
O4 H17A 2.9486 no . 1_546
O4 H22 2.8012 no . 1_645
O4 H26 3.2540 no . 1_655
O4 H27 3.3633 no . 1_655
O10 H5 2.5519 no . 1_545
O10 H13B 3.5558 no . 1_455
O10 H17B 3.4371 no . 1_545
O10 H17C 2.9960 no . 1_545
O10 H24 3.2078 no . 1_545
O10 H27 2.8741 no . 1_654
O10 H28 3.5244 no . 1_654
O14 H3 2.7431 no . 1_655
O14 H12 2.6806 no . 1_655
O14 H13A 2.6531 no . 1_565
O14 H16B 3.4451 no . 1_655
O14 H28 3.3350 no . 1_654
O14 H29 2.3792 no . 1_654
O15 H13A 2.8097 no . 1_465
O15 H13B 3.4080 no . 1_465
C2 H4 3.3964 no . 1_455
C2 H23 3.3228 no . 1_545
C3 H4 3.5080 no . 1_455
C4 H3 3.5335 no . 1_655
C5 H13A 3.3599 no . 1_465
C5 H13A 3.5099 no . 1_565
C5 H13B 3.2878 no . 1_465
C5 H13C 3.0281 no . 1_465
C5 H13C 3.3033 no . 1_565
C6 H13C 3.0583 no . 1_465
C7 H23 3.2232 no . 1_545
C7 H28 3.4210 no . 1_654
C8 H12 3.3429 no . 1_655
C8 H23 3.0589 no . 1_545
C8 H24 3.5763 no . 1_545
C8 H28 3.4365 no . 1_654
C9 H11 3.5492 no . 1_655
C9 H12 3.4998 no . 1_655
C9 H23 3.3800 no . 1_545
C9 H24 2.9015 no . 1_545
C9 H28 3.2088 no . 1_654
C10 H5 3.2646 no . 1_545
C10 H24 2.9267 no . 1_545
C10 H27 3.2562 no . 1_654
C10 H28 2.9089 no . 1_654
C11 H9 3.3579 no . 1_455
C11 H13B 3.2679 no . 1_455
C11 H24 3.5918 no . 1_545
C11 H27 3.4944 no . 1_654
C11 H28 2.8912 no . 1_654
C12 H8 3.5634 no . 1_455
C12 H9 3.5186 no . 1_455
C12 H28 3.1493 no . 1_654
C12 H29 3.2823 no . 1_554
C13 H5 2.9658 no . 1_545
C13 H5 3.1012 no . 1_645
C13 H11 3.5835 no . 1_655
C13 H17B 3.5778 no . 1_645
C13 H17C 3.3947 no . 1_545
C13 H24 3.5063 no . 1_545
C13 H27 3.4145 no . 1_654
C14 H3 3.4699 no . 1_655
C14 H12 3.4952 no . 1_655
C14 H13A 3.0879 no . 1_565
C14 H29 3.3037 no . 1_654
C16 H13A 3.5693 no . 1_465
C16 H21 3.5681 no . 1_654
C16 H29 3.5929 no . 1_554
C16 H29 3.4439 no . 1_654
C16 H30 3.5219 no . 1_554
C17 H21 3.5253 no . 1_654
C17 H26 3.2625 no . 1_564
C19 H9 3.3207 no . 1_465
C19 H13C 2.9943 no . 1_465
C20 H9 3.4130 no . 1_465
C20 H13C 3.1918 no . 1_465
C20 H24 3.1134 no . 1_455
C21 H9 3.3384 no . 1_465
C21 H17A 3.4986 no . 1_456
C21 H23 3.5161 no . 1_455
C21 H24 3.0508 no . 1_455
C22 H8 3.2275 no . 1_465
C22 H9 3.1774 no . 1_465
C23 H8 3.5067 no . 1_465
C23 H9 3.0732 no . 1_465
C23 H21 3.1378 no . 1_655
C24 H9 3.1532 no . 1_465
C24 H20 3.4946 no . 1_655
C24 H21 3.0604 no . 1_655
C26 H17A 3.5284 no . 1_546
C26 H17B 2.9910 no . 1_546
C27 H11 3.1889 no . 1_556
C27 H13B 3.4776 no . 1_456
C27 H17B 3.3594 no . 1_546
C28 H11 2.9354 no . 1_556
C28 H12 3.1627 no . 1_556
C28 H16A 3.3713 no . 1_456
C29 H11 3.1242 no . 1_556
C29 H12 2.8946 no . 1_556
C29 H16A 3.0572 no . 1_456
C29 H16B 3.5493 no . 1_556
C30 H11 3.5343 no . 1_556
C30 H16B 3.5919 no . 1_556
H3 O14 2.7431 no . 1_455
H3 C4 3.5335 no . 1_455
H3 C14 3.4699 no . 1_455
H3 H4 2.7940 no . 1_455
H3 H13A 2.9357 no . 1_465
H3 H13C 3.4315 no . 1_465
H4 O2 3.2850 no . 1_655
H4 C2 3.3964 no . 1_655
H4 C3 3.5080 no . 1_655
H4 H3 2.7940 no . 1_655
H4 H12 3.3729 no . 1_655
H4 H13A 3.5910 no . 1_565
H5 O10 2.5519 no . 1_565
H5 C10 3.2646 no . 1_565
H5 C13 3.1012 no . 1_465
H5 C13 2.9658 no . 1_565
H5 H13A 3.1908 no . 1_465
H5 H13A 2.9982 no . 1_565
H5 H13B 2.7223 no . 1_465
H5 H13C 2.8837 no . 1_465
H5 H13C 2.7991 no . 1_565
H8 O2 3.1408 no . 1_655
H8 C12 3.5634 no . 1_655
H8 C22 3.2275 no . 1_645
H8 C23 3.5067 no . 1_645
H8 H12 3.2042 no . 1_655
H8 H22 3.0431 no . 1_645
H8 H23 3.2849 no . 1_545
H8 H23 3.5189 no . 1_645
H9 C11 3.3579 no . 1_655
H9 C12 3.5186 no . 1_655
H9 C19 3.3207 no . 1_645
H9 C20 3.4130 no . 1_645
H9 C21 3.3384 no . 1_645
H9 C22 3.1774 no . 1_645
H9 C23 3.0732 no . 1_645
H9 C24 3.1532 no . 1_645
H9 H11 3.2079 no . 1_655
H9 H12 3.4861 no . 1_655
H9 H23 3.4955 no . 1_645
H9 H24 2.9787 no . 1_545
H11 C9 3.5492 no . 1_455
H11 C13 3.5835 no . 1_455
H11 C27 3.1889 no . 1_554
H11 C28 2.9354 no . 1_554
H11 C29 3.1242 no . 1_554
H11 C30 3.5343 no . 1_554
H11 H9 3.2079 no . 1_455
H11 H13B 2.6334 no . 1_455
H11 H17B 3.3830 no . 1_545
H11 H27 3.5801 no . 1_554
H11 H27 3.3938 no . 1_654
H11 H28 3.2047 no . 1_554
H11 H28 3.2782 no . 1_654
H11 H29 3.4918 no . 1_554
H12 O14 2.6806 no . 1_455
H12 C8 3.3429 no . 1_455
H12 C9 3.4998 no . 1_455
H12 C14 3.4952 no . 1_455
H12 C28 3.1627 no . 1_554
H12 C29 2.8946 no . 1_554
H12 H4 3.3729 no . 1_455
H12 H8 3.2042 no . 1_455
H12 H9 3.4861 no . 1_455
H12 H28 3.0449 no . 1_554
H12 H29 2.5580 no . 1_554
H13A O14 2.6531 no . 1_545
H13A O15 2.8097 no . 1_645
H13A C5 3.5099 no . 1_545
H13A C5 3.3599 no . 1_645
H13A C14 3.0879 no . 1_545
H13A C16 3.5693 no . 1_645
H13A H3 2.9357 no . 1_645
H13A H4 3.5910 no . 1_545
H13A H5 2.9982 no . 1_545
H13A H5 3.1908 no . 1_645
H13A H16B 3.4662 no . 1_645
H13A H17B 3.2821 no . 1_645
H13A H17C 2.8708 no . 1_545
H13B O10 3.5558 no . 1_655
H13B O15 3.4080 no . 1_645
H13B C5 3.2878 no . 1_645
H13B C11 3.2679 no . 1_655
H13B C27 3.4776 no . 1_654
H13B H5 2.7223 no . 1_645
H13B H11 2.6334 no . 1_655
H13B H17B 2.9939 no . 1_645
H13B H27 3.1249 no . 1_654
H13C C5 3.3033 no . 1_545
H13C C5 3.0281 no . 1_645
H13C C6 3.0583 no . 1_645
H13C C19 2.9943 no . 1_645
H13C C20 3.1918 no . 1_645
H13C H3 3.4315 no . 1_645
H13C H5 2.7991 no . 1_545
H13C H5 2.8837 no . 1_645
H13C H20 3.3205 no . 1_645
H13C H24 2.8734 no . 1_545
H16A C28 3.3713 no . 1_654
H16A C29 3.0572 no . 1_654
H16A H21 3.0058 no . 1_654
H16A H28 3.1353 no . 1_654
H16A H29 2.5455 no . 1_654
H16A H30 3.1442 no . 1_554
H16B O14 3.4451 no . 1_455
H16B C29 3.5493 no . 1_554
H16B C30 3.5919 no . 1_554
H16B H13A 3.4662 no . 1_465
H16B H17C 3.5485 no . 1_455
H16B H29 2.8836 no . 1_554
H16B H30 2.9748 no . 1_554
H17A O4 2.9486 no . 1_564
H17A C21 3.4986 no . 1_654
H17A C26 3.5284 no . 1_564
H17A H21 2.8057 no . 1_654
H17A H22 3.0649 no . 1_654
H17A H26 2.9340 no . 1_564
H17B O10 3.4371 no . 1_565
H17B C13 3.5778 no . 1_465
H17B C26 2.9910 no . 1_564
H17B C27 3.3594 no . 1_564
H17B H11 3.3830 no . 1_565
H17B H13A 3.2821 no . 1_465
H17B H13B 2.9939 no . 1_465
H17B H26 2.6981 no . 1_564
H17B H27 3.3305 no . 1_564
H17C O10 2.9960 no . 1_565
H17C C13 3.3947 no . 1_565
H17C H13A 2.8708 no . 1_565
H17C H16B 3.5485 no . 1_655
H17C H27 3.1369 no . 1_664
H20 O3 2.3998 no . 1_455
H20 C24 3.4946 no . 1_455
H20 H13C 3.3205 no . 1_465
H20 H24 3.0121 no . 1_455
H21 C16 3.5681 no . 1_456
H21 C17 3.5253 no . 1_456
H21 C23 3.1378 no . 1_455
H21 C24 3.0604 no . 1_455
H21 H16A 3.0058 no . 1_456
H21 H17A 2.8057 no . 1_456
H21 H23 3.0411 no . 1_455
H21 H24 2.8984 no . 1_455
H22 O2 3.0396 no . 1_565
H22 O4 2.8012 no . 1_465
H22 H8 3.0431 no . 1_465
H22 H17A 3.0649 no . 1_456
H22 H26 3.2114 no . 1_565
H23 O2 2.4409 no . 1_565
H23 C2 3.3228 no . 1_565
H23 C7 3.2232 no . 1_565
H23 C8 3.0589 no . 1_565
H23 C9 3.3800 no . 1_565
H23 C21 3.5161 no . 1_655
H23 H8 3.5189 no . 1_465
H23 H8 3.2849 no . 1_565
H23 H9 3.4955 no . 1_465
H23 H21 3.0411 no . 1_655
H24 O10 3.2078 no . 1_565
H24 C8 3.5763 no . 1_565
H24 C9 2.9015 no . 1_565
H24 C10 2.9267 no . 1_565
H24 C11 3.5918 no . 1_565
H24 C13 3.5063 no . 1_565
H24 C20 3.1134 no . 1_655
H24 C21 3.0508 no . 1_655
H24 H9 2.9787 no . 1_565
H24 H13C 2.8734 no . 1_565
H24 H20 3.0121 no . 1_655
H24 H21 2.8984 no . 1_655
H26 O3 3.4397 no . 1_455
H26 O4 3.2540 no . 1_455
H26 C17 3.2625 no . 1_546
H26 H17A 2.9340 no . 1_546
H26 H17B 2.6981 no . 1_546
H26 H22 3.2114 no . 1_545
H27 S1 3.5652 no . 1_455
H27 O3 3.4782 no . 1_455
H27 O4 3.3633 no . 1_455
H27 O10 2.8741 no . 1_456
H27 C10 3.2562 no . 1_456
H27 C11 3.4944 no . 1_456
H27 C13 3.4145 no . 1_456
H27 H11 3.3938 no . 1_456
H27 H11 3.5801 no . 1_556
H27 H13B 3.1249 no . 1_456
H27 H17B 3.3305 no . 1_546
H27 H17C 3.1369 no . 1_446
H28 O10 3.5244 no . 1_456
H28 O14 3.3350 no . 1_456
H28 C7 3.4210 no . 1_456
H28 C8 3.4365 no . 1_456
H28 C9 3.2088 no . 1_456
H28 C10 2.9089 no . 1_456
H28 C11 2.8912 no . 1_456
H28 C12 3.1493 no . 1_456
H28 H11 3.2782 no . 1_456
H28 H11 3.2047 no . 1_556
H28 H12 3.0449 no . 1_556
H28 H16A 3.1353 no . 1_456
H28 H30 3.4672 no . 1_455
H29 O14 2.3792 no . 1_456
H29 C12 3.2823 no . 1_556
H29 C14 3.3037 no . 1_456
H29 C16 3.4439 no . 1_456
H29 C16 3.5929 no . 1_556
H29 H11 3.4918 no . 1_556
H29 H12 2.5580 no . 1_556
H29 H16A 2.5455 no . 1_456
H29 H16B 2.8836 no . 1_556
H30 C16 3.5219 no . 1_556
H30 H16A 3.1442 no . 1_556
H30 H16B 2.9748 no . 1_556
H30 H28 3.4672 no . 1_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_52
_database_code_depnum_ccdc_archive 'CCDC 1034011'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;


_chemical_formula_sum            'C26 H23 N O6 S'
_chemical_formula_moiety         'C26 H23 N O6 S'
_chemical_formula_weight         477.53
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.537(3)
_cell_length_b                   8.0131(15)
_cell_length_c                   12.749(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.210(7)
_cell_angle_gamma                90.0000
_cell_volume                     1194.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1235
_cell_measurement_theta_min      40.70
_cell_measurement_theta_max      68.10
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500.00
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.911

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            12582
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_theta_min         3.719
_diffrn_reflns_theta_max         68.304
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4037
_reflns_number_gt                3643
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1152
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4037
_refine_ls_number_parameters     308
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1436 quotients [(I+)-(I-)]/[(I+)+(I-)]
  (Parsons, S., Flack, H.D. and Wagner, T. Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(13)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.75623(6) 0.49261(11) 0.13946(6) 0.0449(2) Uani 1 2 d . . .
O1 O 0.8895(2) 1.1141(4) 0.4912(2) 0.0564(6) Uani 1 2 d . . .
O2 O 0.7966(3) 0.4695(3) 0.3763(2) 0.0547(6) Uani 1 2 d . . .
O3 O 0.7493(2) 0.5735(4) 0.0378(2) 0.0529(6) Uani 1 2 d . . .
O4 O 0.8166(2) 0.3389(4) 0.1697(2) 0.0552(6) Uani 1 2 d . . .
O5 O 0.7568(2) 0.9076(4) 0.1536(2) 0.0538(6) Uani 1 2 d . . .
O20 O 0.6984(2) 1.1031(4) 0.4436(3) 0.0579(7) Uani 1 2 d . . .
N1 N 0.8164(2) 0.6365(4) 0.2408(2) 0.0413(6) Uani 1 2 d . . .
C2 C 0.8204(3) 0.6060(5) 0.3510(3) 0.0443(8) Uani 1 2 d . . .
C3 C 0.8490(3) 0.7566(4) 0.4281(3) 0.0408(7) Uani 1 2 d . . .
C4 C 0.7815(3) 0.9072(5) 0.3602(3) 0.0435(7) Uani 1 2 d . . .
C5 C 0.8299(3) 0.9404(5) 0.2683(3) 0.0451(8) Uani 1 2 d . . .
C6 C 0.8494(3) 0.7963(5) 0.2074(3) 0.0432(7) Uani 1 2 d . . .
C7 C 0.6174(3) 0.4683(6) 0.1404(3) 0.0507(9) Uani 1 2 d . . .
C8 C 0.5393(4) 0.5954(7) 0.0974(5) 0.0742(13) Uani 1 2 d . . .
C9 C 0.4273(4) 0.5732(9) 0.0897(6) 0.0953(19) Uani 1 2 d . . .
C10 C 0.3956(4) 0.4276(9) 0.1280(5) 0.0864(16) Uani 1 2 d . . .
C11 C 0.4741(5) 0.3020(8) 0.1716(5) 0.0828(15) Uani 1 2 d . . .
C12 C 0.5864(4) 0.3209(7) 0.1776(4) 0.0662(11) Uani 1 2 d . . .
C13 C 0.8285(3) 0.7266(4) 0.5370(3) 0.0430(7) Uani 1 2 d . . .
C14 C 0.9180(3) 0.7485(5) 0.6389(3) 0.0501(8) Uani 1 2 d . . .
C15 C 0.9005(4) 0.7272(6) 0.7395(3) 0.0596(10) Uani 1 2 d . . .
C16 C 0.7941(4) 0.6851(6) 0.7392(3) 0.0610(10) Uani 1 2 d . . .
C17 C 0.7038(4) 0.6647(7) 0.6380(4) 0.0628(11) Uani 1 2 d . . .
C18 C 0.7208(3) 0.6860(6) 0.5368(3) 0.0561(9) Uani 1 2 d . . .
C19 C 0.7979(3) 1.0547(5) 0.4385(3) 0.0464(8) Uani 1 2 d . . .
C21 C 0.7035(5) 1.2322(7) 0.5270(5) 0.0761(14) Uani 1 2 d . . .
C22 C 0.6118(5) 1.2009(13) 0.5692(6) 0.122(3) Uani 1 2 d . . .
C23 C 0.9453(3) 0.7898(5) 0.1642(3) 0.0442(7) Uani 1 2 d . . .
C24 C 1.0327(3) 0.6760(6) 0.2069(3) 0.0529(9) Uani 1 2 d . . .
C25 C 1.1246(3) 0.6753(6) 0.1699(3) 0.0594(10) Uani 1 2 d . . .
C26 C 1.1278(3) 0.7893(6) 0.0897(3) 0.0582(10) Uani 1 2 d . . .
C27 C 1.0414(4) 0.9009(6) 0.0469(3) 0.0601(10) Uani 1 2 d . . .
C28 C 0.9492(3) 0.9040(6) 0.0830(3) 0.0539(9) Uani 1 2 d . . .
H3 H 0.93233 0.78086 0.44835 0.0489 Uiso 1 2 calc R . .
H4 H 0.6984 0.87868 0.32559 0.0523 Uiso 1 2 calc R . .
H5 H 0.88485 1.03548 0.28103 0.0541 Uiso 1 2 calc R . .
H8 H 0.56228 0.69691 0.07336 0.0890 Uiso 1 2 calc R . .
H9 H 0.37231 0.65828 0.05802 0.1144 Uiso 1 2 calc R . .
H10 H 0.31911 0.41383 0.12432 0.1037 Uiso 1 2 calc R . .
H11 H 0.45145 0.20202 0.19771 0.0994 Uiso 1 2 calc R . .
H12 H 0.64066 0.23402 0.20665 0.0794 Uiso 1 2 calc R . .
H14 H 0.99171 0.77833 0.63988 0.0601 Uiso 1 2 calc R . .
H15 H 0.96236 0.74185 0.80892 0.0715 Uiso 1 2 calc R . .
H16 H 0.78264 0.67009 0.8083 0.0731 Uiso 1 2 calc R . .
H17 H 0.63013 0.6361 0.63763 0.0753 Uiso 1 2 calc R . .
H18 H 0.65858 0.6728 0.46746 0.0673 Uiso 1 2 calc R . .
H21A H 0.77851 1.22845 0.58971 0.0913 Uiso 1 2 calc R . .
H21B H 0.6941 1.34406 0.49186 0.0913 Uiso 1 2 calc R . .
H22A H 0.61243 1.28761 0.62365 0.1469 Uiso 1 2 calc R . .
H22B H 0.62313 1.09145 0.60602 0.1469 Uiso 1 2 calc R . .
H22C H 0.53802 1.20242 0.50643 0.1469 Uiso 1 2 calc R . .
H24 H 1.03029 0.59748 0.26178 0.0635 Uiso 1 2 calc R . .
H25 H 1.18486 0.59676 0.19971 0.0712 Uiso 1 2 calc R . .
H26 H 1.19046 0.78948 0.06459 0.0699 Uiso 1 2 calc R . .
H27 H 1.04403 0.97818 -0.00865 0.0721 Uiso 1 2 calc R . .
H28 H 0.88948 0.98304 0.0527 0.0646 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O3 1.424(3) yes . .
S1 O4 1.424(3) yes . .
S1 N1 1.692(3) yes . .
S1 C7 1.756(4) yes . .
O1 C19 1.199(4) yes . .
O2 C2 1.208(5) yes . .
O5 C5 1.442(4) yes . .
O5 C6 1.427(4) yes . .
O20 C19 1.331(5) yes . .
O20 C21 1.468(7) yes . .
N1 C2 1.409(5) yes . .
N1 C6 1.455(5) yes . .
C2 C3 1.516(5) yes . .
C3 C4 1.546(5) yes . .
C3 C13 1.520(5) yes . .
C4 C5 1.525(6) yes . .
C4 C19 1.512(5) yes . .
C5 C6 1.461(5) yes . .
C6 C23 1.494(6) yes . .
C7 C8 1.381(7) yes . .
C7 C12 1.380(7) yes . .
C8 C9 1.383(8) yes . .
C9 C10 1.377(10) yes . .
C10 C11 1.376(8) yes . .
C11 C12 1.390(8) yes . .
C13 C14 1.387(4) yes . .
C13 C18 1.387(6) yes . .
C14 C15 1.387(6) yes . .
C15 C16 1.374(7) yes . .
C16 C17 1.385(5) yes . .
C17 C18 1.393(7) yes . .
C21 C22 1.457(10) yes . .
C23 C24 1.377(5) yes . .
C23 C28 1.396(6) yes . .
C24 C25 1.394(6) yes . .
C25 C26 1.382(7) yes . .
C26 C27 1.358(6) yes . .
C27 C28 1.391(7) yes . .
C3 H3 1.000 no . .
C4 H4 1.000 no . .
C5 H5 1.000 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O3 S1 O4 119.43(19) yes . . .
O3 S1 N1 104.37(16) yes . . .
O3 S1 C7 108.84(16) yes . . .
O4 S1 N1 109.64(14) yes . . .
O4 S1 C7 109.51(19) yes . . .
N1 S1 C7 103.87(18) yes . . .
C5 O5 C6 61.2(2) yes . . .
C19 O20 C21 116.4(3) yes . . .
S1 N1 C2 119.2(2) yes . . .
S1 N1 C6 118.1(2) yes . . .
C2 N1 C6 122.2(3) yes . . .
O2 C2 N1 120.0(3) yes . . .
O2 C2 C3 124.8(4) yes . . .
N1 C2 C3 115.1(3) yes . . .
C2 C3 C4 107.8(2) yes . . .
C2 C3 C13 112.8(3) yes . . .
C4 C3 C13 113.3(3) yes . . .
C3 C4 C5 106.1(3) yes . . .
C3 C4 C19 108.9(3) yes . . .
C5 C4 C19 111.9(3) yes . . .
O5 C5 C4 117.6(3) yes . . .
O5 C5 C6 58.9(2) yes . . .
C4 C5 C6 117.4(3) yes . . .
O5 C6 N1 115.0(3) yes . . .
O5 C6 C5 59.9(2) yes . . .
O5 C6 C23 117.9(3) yes . . .
N1 C6 C5 114.9(3) yes . . .
N1 C6 C23 115.4(3) yes . . .
C5 C6 C23 122.3(3) yes . . .
S1 C7 C8 118.5(4) yes . . .
S1 C7 C12 120.0(3) yes . . .
C8 C7 C12 121.3(4) yes . . .
C7 C8 C9 119.3(6) yes . . .
C8 C9 C10 120.0(6) yes . . .
C9 C10 C11 120.4(6) yes . . .
C10 C11 C12 120.3(6) yes . . .
C7 C12 C11 118.7(5) yes . . .
C3 C13 C14 119.2(3) yes . . .
C3 C13 C18 121.4(3) yes . . .
C14 C13 C18 119.3(4) yes . . .
C13 C14 C15 120.3(4) yes . . .
C14 C15 C16 120.4(3) yes . . .
C15 C16 C17 119.8(4) yes . . .
C16 C17 C18 120.1(4) yes . . .
C13 C18 C17 120.1(3) yes . . .
O1 C19 O20 125.6(4) yes . . .
O1 C19 C4 123.6(4) yes . . .
O20 C19 C4 110.7(3) yes . . .
O20 C21 C22 108.2(5) yes . . .
C6 C23 C24 120.6(3) yes . . .
C6 C23 C28 120.0(3) yes . . .
C24 C23 C28 119.3(4) yes . . .
C23 C24 C25 120.4(4) yes . . .
C24 C25 C26 119.7(4) yes . . .
C25 C26 C27 120.1(5) yes . . .
C26 C27 C28 121.1(4) yes . . .
C23 C28 C27 119.4(4) yes . . .
C2 C3 H3 107.569 no . . .
C4 C3 H3 107.564 no . . .
C13 C3 H3 107.560 no . . .
C3 C4 H4 109.946 no . . .
C5 C4 H4 109.951 no . . .
C19 C4 H4 109.945 no . . .
O5 C5 H5 116.799 no . . .
C4 C5 H5 116.793 no . . .
C6 C5 H5 116.799 no . . .
C7 C8 H8 120.359 no . . .
C9 C8 H8 120.364 no . . .
C8 C9 H9 120.020 no . . .
C10 C9 H9 120.017 no . . .
C9 C10 H10 119.786 no . . .
C11 C10 H10 119.782 no . . .
C10 C11 H11 119.849 no . . .
C12 C11 H11 119.847 no . . .
C7 C12 H12 120.672 no . . .
C11 C12 H12 120.669 no . . .
C13 C14 H14 119.841 no . . .
C15 C14 H14 119.843 no . . .
C14 C15 H15 119.799 no . . .
C16 C15 H15 119.795 no . . .
C15 C16 H16 120.104 no . . .
C17 C16 H16 120.102 no . . .
C16 C17 H17 119.963 no . . .
C18 C17 H17 119.955 no . . .
C13 C18 H18 119.936 no . . .
C17 C18 H18 119.927 no . . .
O20 C21 H21A 110.055 no . . .
O20 C21 H21B 110.061 no . . .
C22 C21 H21A 110.063 no . . .
C22 C21 H21B 110.060 no . . .
H21A C21 H21B 108.404 no . . .
C21 C22 H22A 109.470 no . . .
C21 C22 H22B 109.470 no . . .
C21 C22 H22C 109.473 no . . .
H22A C22 H22B 109.474 no . . .
H22A C22 H22C 109.471 no . . .
H22B C22 H22C 109.468 no . . .
C23 C24 H24 119.788 no . . .
C25 C24 H24 119.780 no . . .
C24 C25 H25 120.153 no . . .
C26 C25 H25 120.154 no . . .
C25 C26 H26 119.961 no . . .
C27 C26 H26 119.963 no . . .
C26 C27 H27 119.468 no . . .
C28 C27 H27 119.481 no . . .
C23 C28 H28 120.300 no . . .
C27 C28 H28 120.305 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 S1 N1 C2 170.7(2) no . . . .
O3 S1 N1 C6 -1.9(2) no . . . .
O3 S1 C7 C8 -38.3(3) no . . . .
O3 S1 C7 C12 138.0(2) no . . . .
O4 S1 N1 C2 -60.3(3) no . . . .
O4 S1 N1 C6 127.2(2) no . . . .
O4 S1 C7 C8 -170.5(2) no . . . .
O4 S1 C7 C12 5.8(3) no . . . .
N1 S1 C7 C8 72.4(3) no . . . .
N1 S1 C7 C12 -111.2(3) no . . . .
C7 S1 N1 C2 56.7(2) no . . . .
C7 S1 N1 C6 -115.9(2) no . . . .
C5 O5 C6 N1 105.4(3) no . . . .
C5 O5 C6 C5 0.00(18) no . . . .
C5 O5 C6 C23 -113.1(3) no . . . .
C6 O5 C5 C4 -106.9(3) no . . . .
C6 O5 C5 C6 0.00(18) no . . . .
C19 O20 C21 C22 -146.4(3) no . . . .
C21 O20 C19 O1 -4.5(6) no . . . .
C21 O20 C19 C4 172.8(3) no . . . .
S1 N1 C2 O2 10.7(4) no . . . .
S1 N1 C2 C3 -165.91(18) no . . . .
S1 N1 C6 O5 75.5(4) no . . . .
S1 N1 C6 C5 142.2(2) no . . . .
S1 N1 C6 C23 -67.0(3) no . . . .
C2 N1 C6 O5 -96.9(3) no . . . .
C2 N1 C6 C5 -30.1(4) no . . . .
C2 N1 C6 C23 120.7(3) no . . . .
C6 N1 C2 O2 -177.1(3) no . . . .
C6 N1 C2 C3 6.3(4) no . . . .
O2 C2 C3 C4 -134.1(3) no . . . .
O2 C2 C3 C13 -8.2(5) no . . . .
N1 C2 C3 C4 42.4(4) no . . . .
N1 C2 C3 C13 168.2(2) no . . . .
C2 C3 C4 C5 -65.7(3) no . . . .
C2 C3 C4 C19 173.7(3) no . . . .
C2 C3 C13 C14 123.2(3) no . . . .
C2 C3 C13 C18 -60.1(4) no . . . .
C4 C3 C13 C14 -114.0(3) no . . . .
C4 C3 C13 C18 62.7(4) no . . . .
C13 C3 C4 C5 168.8(2) no . . . .
C13 C3 C4 C19 48.2(4) no . . . .
C3 C4 C5 O5 111.8(3) no . . . .
C3 C4 C5 C6 44.4(3) no . . . .
C3 C4 C19 O1 59.2(5) no . . . .
C3 C4 C19 O20 -118.2(3) no . . . .
C5 C4 C19 O1 -57.7(4) no . . . .
C5 C4 C19 O20 124.9(3) no . . . .
C19 C4 C5 O5 -129.5(3) no . . . .
C19 C4 C5 C6 163.1(2) no . . . .
O5 C5 C6 O5 0.00(15) no . . . .
O5 C5 C6 N1 -105.7(3) no . . . .
O5 C5 C6 C23 105.8(3) no . . . .
C4 C5 C6 O5 107.3(3) no . . . .
C4 C5 C6 N1 1.6(4) no . . . .
C4 C5 C6 C23 -146.9(3) no . . . .
O5 C6 C23 C24 -175.0(3) no . . . .
O5 C6 C23 C28 7.4(4) no . . . .
N1 C6 C23 C24 -33.7(4) no . . . .
N1 C6 C23 C28 148.8(2) no . . . .
C5 C6 C23 C24 114.7(3) no . . . .
C5 C6 C23 C28 -62.9(4) no . . . .
S1 C7 C8 C9 175.2(3) no . . . .
S1 C7 C12 C11 -176.6(3) no . . . .
C8 C7 C12 C11 -0.3(7) no . . . .
C12 C7 C8 C9 -1.1(7) no . . . .
C7 C8 C9 C10 2.0(9) no . . . .
C8 C9 C10 C11 -1.5(10) no . . . .
C9 C10 C11 C12 0.1(9) no . . . .
C10 C11 C12 C7 0.8(8) no . . . .
C3 C13 C14 C15 177.9(3) no . . . .
C3 C13 C18 C17 -177.8(3) no . . . .
C14 C13 C18 C17 -1.2(6) no . . . .
C18 C13 C14 C15 1.2(6) no . . . .
C13 C14 C15 C16 -0.4(6) no . . . .
C14 C15 C16 C17 -0.3(7) no . . . .
C15 C16 C17 C18 0.3(7) no . . . .
C16 C17 C18 C13 0.5(7) no . . . .
C6 C23 C24 C25 -177.1(3) no . . . .
C6 C23 C28 C27 177.4(3) no . . . .
C24 C23 C28 C27 -0.2(5) no . . . .
C28 C23 C24 C25 0.4(5) no . . . .
C23 C24 C25 C26 -0.2(6) no . . . .
C24 C25 C26 C27 -0.3(6) no . . . .
C25 C26 C27 C28 0.5(6) no . . . .
C26 C27 C28 C23 -0.3(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 O2 2.881(3) no . .
S1 O5 3.330(3) no . .
S1 C23 3.294(4) no . .
S1 C24 3.571(4) no . .
O1 C3 2.969(4) no . .
O1 C5 3.005(5) no . .
O1 C13 3.300(5) no . .
O1 C14 3.431(5) no . .
O1 C21 2.705(7) no . .
O2 O4 2.928(4) no . .
O2 C4 3.514(5) no . .
O2 C6 3.600(5) no . .
O2 C7 3.034(4) no . .
O2 C12 3.155(5) no . .
O2 C13 2.830(4) no . .
O2 C18 3.083(6) no . .
O3 O5 3.043(4) no . .
O3 C6 2.734(4) no . .
O3 C8 2.998(6) no . .
O3 C23 2.962(4) no . .
O3 C24 3.521(4) no . .
O3 C28 3.547(5) no . .
O4 C2 3.137(5) no . .
O4 C12 2.928(6) no . .
O5 C2 3.370(5) no . .
O5 C3 3.482(4) no . .
O5 C8 3.577(6) no . .
O5 C28 2.864(6) no . .
O20 C3 3.404(5) no . .
O20 C5 3.476(5) no . .
O20 C13 3.432(4) no . .
O20 C18 3.524(6) no . .
N1 C4 2.774(5) no . .
N1 C8 3.305(5) no . .
N1 C24 2.913(5) no . .
C2 C5 2.898(5) no . .
C2 C7 3.156(4) no . .
C2 C18 3.118(6) no . .
C3 C6 2.834(5) no . .
C4 C14 3.573(5) no . .
C4 C18 3.166(6) no . .
C5 C28 3.234(6) no . .
C7 C10 2.746(7) no . .
C8 C11 2.765(9) no . .
C9 C12 2.775(8) no . .
C13 C16 2.783(6) no . .
C13 C19 2.880(5) no . .
C14 C17 2.764(7) no . .
C14 C19 3.469(5) no . .
C15 C18 2.765(5) no . .
C18 C19 3.480(6) no . .
C19 C22 3.523(10) no . .
C23 C26 2.776(6) no . .
C24 C27 2.753(6) no . .
C25 C28 2.768(6) no . .
O1 O2 3.222(4) no . 1_565
O1 C2 3.462(4) no . 2_756
O1 C3 3.266(4) no . 2_756
O1 C14 3.554(6) no . 2_756
O2 O1 3.222(4) no . 1_545
O2 O20 3.412(4) no . 1_545
O2 C19 3.416(5) no . 1_545
O2 C21 3.209(7) no . 1_545
O3 C11 3.594(6) no . 2_655
O3 C26 3.467(6) no . 2_745
O3 C27 3.465(6) no . 2_745
O4 O5 3.527(4) no . 1_545
O4 C5 3.414(5) no . 1_545
O4 C14 3.416(4) no . 2_746
O4 C15 3.428(5) no . 2_746
O5 O4 3.527(4) no . 1_565
O5 C9 3.396(7) no . 2_655
O5 C10 3.407(6) no . 2_655
O20 O2 3.412(4) no . 1_565
C2 O1 3.462(4) no . 2_746
C3 O1 3.266(4) no . 2_746
C5 O4 3.414(5) no . 1_565
C9 O5 3.396(7) no . 2_645
C10 O5 3.407(6) no . 2_645
C11 O3 3.594(6) no . 2_645
C14 O1 3.554(6) no . 2_746
C14 O4 3.416(4) no . 2_756
C15 O4 3.428(5) no . 2_756
C15 C28 3.507(6) no . 2_746
C16 C27 3.578(6) no . 2_746
C19 O2 3.416(5) no . 1_565
C21 O2 3.209(7) no . 1_565
C25 C27 3.556(6) no . 2_745
C26 O3 3.467(6) no . 2_755
C27 O3 3.465(6) no . 2_755
C27 C16 3.578(6) no . 2_756
C27 C25 3.556(6) no . 2_755
C28 C15 3.507(6) no . 2_756
S1 H8 2.7964 no . .
S1 H12 2.8328 no . .
S1 H24 3.3266 no . .
O1 H3 2.8156 no . .
O1 H4 3.1772 no . .
O1 H5 2.7320 no . .
O1 H14 3.2737 no . .
O1 H21A 2.3706 no . .
O1 H21B 3.0681 no . .
O2 H3 2.9716 no . .
O2 H4 3.4796 no . .
O2 H12 3.0005 no . .
O2 H18 2.9078 no . .
O3 H8 2.7301 no . .
O4 H12 2.5590 no . .
O4 H24 3.2511 no . .
O5 H4 2.5608 no . .
O5 H8 2.8355 no . .
O5 H28 2.5171 no . .
O20 H4 2.3450 no . .
O20 H18 3.5127 no . .
O20 H22A 3.2253 no . .
O20 H22B 2.5684 no . .
O20 H22C 2.5455 no . .
N1 H3 2.7695 no . .
N1 H4 2.8778 no . .
N1 H5 3.3018 no . .
N1 H8 3.1656 no . .
N1 H24 2.6152 no . .
C2 H4 2.6196 no . .
C2 H18 2.9647 no . .
C2 H24 3.2226 no . .
C3 H5 3.0532 no . .
C3 H14 2.6502 no . .
C3 H18 2.6962 no . .
C4 H18 3.0487 no . .
C5 H3 2.5332 no . .
C5 H28 3.1172 no . .
C6 H3 2.8673 no . .
C6 H4 2.8902 no . .
C6 H8 3.4726 no . .
C6 H24 2.6504 no . .
C6 H28 2.6646 no . .
C7 H9 3.2442 no . .
C7 H11 3.2430 no . .
C8 H10 3.2468 no . .
C8 H12 3.2647 no . .
C9 H11 3.2453 no . .
C10 H8 3.2496 no . .
C10 H12 3.2587 no . .
C11 H9 3.2460 no . .
C12 H8 3.2626 no . .
C12 H10 3.2552 no . .
C13 H4 2.8688 no . .
C13 H15 3.2618 no . .
C13 H17 3.2653 no . .
C14 H3 2.5136 no . .
C14 H16 3.2543 no . .
C14 H18 3.2530 no . .
C15 H17 3.2439 no . .
C16 H14 3.2508 no . .
C16 H18 3.2623 no . .
C17 H15 3.2443 no . .
C17 H22B 3.5474 no . .
C18 H3 3.3232 no . .
C18 H4 3.0274 no . .
C18 H14 3.2523 no . .
C18 H16 3.2645 no . .
C19 H3 2.7421 no . .
C19 H5 2.6125 no . .
C19 H14 3.5899 no . .
C19 H21A 2.4602 no . .
C19 H21B 2.8587 no . .
C19 H22B 3.5828 no . .
C23 H5 2.7356 no . .
C23 H25 3.2611 no . .
C23 H27 3.2622 no . .
C24 H26 3.2596 no . .
C24 H28 3.2536 no . .
C25 H27 3.2297 no . .
C26 H24 3.2567 no . .
C26 H28 3.2466 no . .
C27 H25 3.2302 no . .
C28 H5 3.0999 no . .
C28 H24 3.2531 no . .
C28 H26 3.2491 no . .
H3 H4 2.8886 no . .
H3 H5 2.8546 no . .
H3 H14 2.2807 no . .
H3 H24 3.3821 no . .
H4 H5 2.8855 no . .
H4 H8 3.3769 no . .
H4 H18 2.6259 no . .
H5 H28 2.9624 no . .
H8 H9 2.3387 no . .
H9 H10 2.3247 no . .
H10 H11 2.3207 no . .
H11 H12 2.3474 no . .
H14 H15 2.3322 no . .
H15 H16 2.3226 no . .
H16 H17 2.3354 no . .
H17 H18 2.3410 no . .
H21A H22A 2.3236 no . .
H21A H22B 2.3100 no . .
H21A H22C 2.8187 no . .
H21B H22A 2.3067 no . .
H21B H22B 2.8186 no . .
H21B H22C 2.3269 no . .
H24 H25 2.3433 no . .
H25 H26 2.3334 no . .
H26 H27 2.2996 no . .
H27 H28 2.3375 no . .
S1 H26 3.3349 no . 2_745
S1 H27 3.4766 no . 2_745
O1 H3 2.4746 no . 2_756
O1 H14 2.9226 no . 2_756
O1 H24 2.9425 no . 2_756
O2 H14 3.1348 no . 2_746
O2 H21A 3.4108 no . 1_545
O2 H21B 2.4909 no . 1_545
O3 H10 3.3406 no . 2_655
O3 H11 3.3079 no . 2_655
O3 H16 3.1962 no . 1_554
O3 H26 2.8576 no . 2_745
O3 H27 2.8510 no . 2_745
O4 H5 2.7895 no . 1_545
O4 H9 3.3404 no . 2_645
O4 H14 2.7718 no . 2_746
O4 H15 2.7947 no . 2_746
O4 H26 2.9822 no . 2_745
O4 H27 3.3326 no . 2_745
O4 H28 3.4896 no . 1_545
O5 H9 3.2825 no . 2_655
O5 H10 3.3204 no . 2_655
O5 H12 3.1827 no . 1_565
O20 H12 3.0284 no . 1_565
C2 H14 3.5007 no . 2_746
C2 H21B 3.4924 no . 1_545
C4 H12 3.3631 no . 1_565
C5 H12 3.2303 no . 1_565
C5 H14 3.4363 no . 2_756
C7 H8 3.5762 no . 2_645
C7 H9 3.5811 no . 2_645
C9 H26 3.3523 no . 1_455
C10 H8 3.3566 no . 2_645
C10 H16 3.3506 no . 2_646
C10 H25 3.3769 no . 1_455
C10 H28 3.5105 no . 2_645
C11 H8 3.1047 no . 2_645
C11 H16 3.4846 no . 2_646
C11 H17 3.4194 no . 2_646
C12 H8 3.2217 no . 2_645
C12 H9 3.4803 no . 2_645
C13 H21B 3.4441 no . 1_545
C14 H5 2.8704 no . 2_746
C14 H24 3.0409 no . 2_756
C15 H5 3.1909 no . 2_746
C15 H24 3.0928 no . 2_756
C15 H25 3.3337 no . 2_756
C15 H28 3.5686 no . 2_746
C16 H10 3.1917 no . 2_656
C16 H11 3.4547 no . 2_656
C16 H25 3.3773 no . 2_756
C17 H11 3.3486 no . 2_656
C17 H21B 3.1504 no . 1_545
C17 H22A 3.2133 no . 1_545
C17 H22C 2.9385 no . 2_646
C18 H21B 2.7947 no . 1_545
C18 H22C 3.0916 no . 2_646
C19 H12 3.2358 no . 1_565
C21 H25 3.4271 no . 2_756
C22 H17 3.5821 no . 1_565
C22 H17 3.2610 no . 2_656
C22 H18 3.2572 no . 2_656
C22 H25 3.2310 no . 2_756
C23 H27 3.2218 no . 2_745
C24 H15 3.4865 no . 2_746
C24 H21A 2.8398 no . 2_746
C24 H27 2.8398 no . 2_745
C25 H10 3.4198 no . 1_655
C25 H21A 2.8905 no . 2_746
C25 H22A 3.5107 no . 2_746
C25 H22B 3.4748 no . 2_746
C25 H27 2.8367 no . 2_745
C25 H28 3.1772 no . 2_745
C26 H9 3.3999 no . 1_655
C26 H15 3.4484 no . 1_554
C26 H16 3.3477 no . 2_756
C26 H27 3.2111 no . 2_745
C26 H28 3.0135 no . 2_745
C27 H15 3.1042 no . 1_554
C27 H15 3.3027 no . 2_756
C27 H16 3.1590 no . 2_756
C27 H27 3.5330 no . 2_745
C28 H10 3.4464 no . 2_655
C28 H15 3.0581 no . 2_756
C28 H27 3.5504 no . 2_745
H3 O1 2.4746 no . 2_746
H4 H12 3.1838 no . 1_565
H5 O4 2.7895 no . 1_565
H5 C14 2.8704 no . 2_756
H5 C15 3.1909 no . 2_756
H5 H12 3.2714 no . 1_565
H5 H14 2.4636 no . 2_756
H5 H15 3.0510 no . 2_756
H8 C7 3.5762 no . 2_655
H8 C10 3.3566 no . 2_655
H8 C11 3.1047 no . 2_655
H8 C12 3.2217 no . 2_655
H8 H11 3.3976 no . 2_655
H8 H12 3.5684 no . 2_655
H9 O4 3.3404 no . 2_655
H9 O5 3.2825 no . 2_645
H9 C7 3.5811 no . 2_655
H9 C12 3.4803 no . 2_655
H9 C26 3.3999 no . 1_455
H9 H12 3.3739 no . 2_655
H9 H25 3.4786 no . 1_455
H9 H26 2.5393 no . 1_455
H9 H28 3.3740 no . 2_645
H10 O3 3.3406 no . 2_645
H10 O5 3.3204 no . 2_645
H10 C16 3.1917 no . 2_646
H10 C25 3.4198 no . 1_455
H10 C28 3.4464 no . 2_645
H10 H16 2.6406 no . 2_646
H10 H22B 3.5451 no . 2_646
H10 H25 2.6600 no . 1_455
H10 H26 3.3695 no . 1_455
H10 H28 2.8230 no . 2_645
H11 O3 3.3079 no . 2_645
H11 C16 3.4547 no . 2_646
H11 C17 3.3486 no . 2_646
H11 H8 3.3976 no . 2_645
H11 H16 2.9192 no . 2_646
H11 H17 2.6992 no . 2_646
H12 O5 3.1827 no . 1_545
H12 O20 3.0284 no . 1_545
H12 C4 3.3631 no . 1_545
H12 C5 3.2303 no . 1_545
H12 C19 3.2358 no . 1_545
H12 H4 3.1838 no . 1_545
H12 H5 3.2714 no . 1_545
H12 H8 3.5684 no . 2_645
H12 H9 3.3739 no . 2_645
H12 H21B 3.5616 no . 1_545
H14 O1 2.9226 no . 2_746
H14 O2 3.1348 no . 2_756
H14 O4 2.7718 no . 2_756
H14 C2 3.5007 no . 2_756
H14 C5 3.4363 no . 2_746
H14 H5 2.4636 no . 2_746
H14 H24 2.9049 no . 2_756
H15 O4 2.7947 no . 2_756
H15 C24 3.4865 no . 2_756
H15 C26 3.4484 no . 1_556
H15 C27 3.1042 no . 1_556
H15 C27 3.3027 no . 2_746
H15 C28 3.0581 no . 2_746
H15 H5 3.0510 no . 2_746
H15 H24 3.0003 no . 2_756
H15 H25 3.3704 no . 2_756
H15 H26 3.4933 no . 1_556
H15 H27 2.8846 no . 1_556
H15 H27 3.3320 no . 2_746
H15 H28 2.9142 no . 2_746
H16 O3 3.1962 no . 1_556
H16 C10 3.3506 no . 2_656
H16 C11 3.4846 no . 2_656
H16 C26 3.3477 no . 2_746
H16 C27 3.1590 no . 2_746
H16 H10 2.6406 no . 2_656
H16 H11 2.9192 no . 2_656
H16 H25 3.4490 no . 2_756
H16 H26 3.4126 no . 2_746
H16 H27 3.0976 no . 2_746
H17 C11 3.4194 no . 2_656
H17 C22 3.5821 no . 1_545
H17 C22 3.2610 no . 2_646
H17 H11 2.6992 no . 2_656
H17 H21B 3.2637 no . 1_545
H17 H22A 2.8019 no . 1_545
H17 H22B 3.5668 no . 2_646
H17 H22C 2.3018 no . 2_646
H18 C22 3.2572 no . 2_646
H18 H21B 2.6710 no . 1_545
H18 H22A 3.2991 no . 2_646
H18 H22B 3.3737 no . 2_646
H18 H22C 2.6146 no . 2_646
H21A O2 3.4108 no . 1_565
H21A C24 2.8398 no . 2_756
H21A C25 2.8905 no . 2_756
H21A H24 2.6736 no . 2_756
H21A H25 2.7640 no . 2_756
H21B O2 2.4909 no . 1_565
H21B C2 3.4924 no . 1_565
H21B C13 3.4441 no . 1_565
H21B C17 3.1504 no . 1_565
H21B C18 2.7947 no . 1_565
H21B H12 3.5616 no . 1_565
H21B H17 3.2637 no . 1_565
H21B H18 2.6710 no . 1_565
H22A C17 3.2133 no . 1_565
H22A C25 3.5107 no . 2_756
H22A H17 2.8019 no . 1_565
H22A H18 3.2991 no . 2_656
H22A H25 3.1189 no . 2_756
H22B C25 3.4748 no . 2_756
H22B H10 3.5451 no . 2_656
H22B H17 3.5668 no . 2_656
H22B H18 3.3737 no . 2_656
H22B H25 2.7599 no . 2_756
H22C C17 2.9385 no . 2_656
H22C C18 3.0916 no . 2_656
H22C H17 2.3018 no . 2_656
H22C H18 2.6146 no . 2_656
H24 O1 2.9425 no . 2_746
H24 C14 3.0409 no . 2_746
H24 C15 3.0928 no . 2_746
H24 H14 2.9049 no . 2_746
H24 H15 3.0003 no . 2_746
H24 H21A 2.6736 no . 2_746
H24 H27 3.1656 no . 2_745
H25 C10 3.3769 no . 1_655
H25 C15 3.3337 no . 2_746
H25 C16 3.3773 no . 2_746
H25 C21 3.4271 no . 2_746
H25 C22 3.2310 no . 2_746
H25 H9 3.4786 no . 1_655
H25 H10 2.6600 no . 1_655
H25 H15 3.3704 no . 2_746
H25 H16 3.4490 no . 2_746
H25 H21A 2.7640 no . 2_746
H25 H22A 3.1189 no . 2_746
H25 H22B 2.7599 no . 2_746
H25 H27 3.1643 no . 2_745
H25 H28 3.1439 no . 2_745
H26 S1 3.3349 no . 2_755
H26 O3 2.8576 no . 2_755
H26 O4 2.9822 no . 2_755
H26 C9 3.3523 no . 1_655
H26 H9 2.5393 no . 1_655
H26 H10 3.3695 no . 1_655
H26 H15 3.4933 no . 1_554
H26 H16 3.4126 no . 2_756
H26 H28 2.8611 no . 2_745
H27 S1 3.4766 no . 2_755
H27 O3 2.8510 no . 2_755
H27 O4 3.3326 no . 2_755
H27 C23 3.2218 no . 2_755
H27 C24 2.8398 no . 2_755
H27 C25 2.8367 no . 2_755
H27 C26 3.2111 no . 2_755
H27 C27 3.5330 no . 2_755
H27 C28 3.5504 no . 2_755
H27 H15 2.8846 no . 1_554
H27 H15 3.3320 no . 2_756
H27 H16 3.0976 no . 2_756
H27 H24 3.1656 no . 2_755
H27 H25 3.1643 no . 2_755
H28 O4 3.4896 no . 1_565
H28 C10 3.5105 no . 2_655
H28 C15 3.5686 no . 2_756
H28 C25 3.1772 no . 2_755
H28 C26 3.0135 no . 2_755
H28 H9 3.3740 no . 2_655
H28 H10 2.8230 no . 2_655
H28 H15 2.9142 no . 2_756
H28 H25 3.1439 no . 2_755
H28 H26 2.8611 no . 2_755

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



