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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2278846'
loop_
_audit_author_name
_audit_author_address
'ANAYELI CARRASCO-RUIZ'
;UNIVERSIDAD AUTONOMA DE TLAXCALA
Mexico
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;

_audit_creation_date             2022-11-25T14:48:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H29 O14 S2, C20 H20 N2 O2, 3(H2 O)'
_chemical_formula_sum            'C44 H55 N2 O19 S2'
_chemical_formula_weight         980.02

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6348(3)
_cell_length_b                   14.9932(5)
_cell_length_c                   15.9123(4)
_cell_angle_alpha                83.694(2)
_cell_angle_beta                 73.596(2)
_cell_angle_gamma                73.516(2)
_cell_volume                     2332.68(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    171(2)
_cell_measurement_reflns_used    1500
_cell_measurement_theta_min      1
_cell_measurement_theta_max      14
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1034

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.9374
_exptl_absorpt_correction_T_max  1.0314

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      171(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       CCD
# Orientation matrix from 'scale_all.out'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0731359
_diffrn_orient_matrix_UB_21      0.0649324
_diffrn_orient_matrix_UB_31      0.0277306
_diffrn_orient_matrix_UB_12      0.0479681
_diffrn_orient_matrix_UB_22      0.0388666
_diffrn_orient_matrix_UB_32      -0.0321169
_diffrn_orient_matrix_UB_13      -0.0203030
_diffrn_orient_matrix_UB_23      -0.0256632
_diffrn_orient_matrix_UB_33      -0.0567923
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_number            10559
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.983
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             10559
_reflns_number_gt                5632
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'Sir 2018 (Giacovazzo, 2018)'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/2
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1865P)²+0.8004P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10559
_refine_ls_number_parameters     789
_refine_ls_number_restraints     569
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.1096
_refine_ls_wR_factor_ref         0.3339
_refine_ls_wR_factor_gt          0.2926
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
Possible causes: Experimental beamstop Theta(min) limit set too high; A large

 unit-cell causing reflections effected by the beamstop. A possible technical

 solution on CCD based equipment involves the collection of additional images

 with the detector at a larger distance from the crystal with the beamstop 

 setting changed accordingly. Alternatively, a large number of low-order

 'outlier' reflections might have been 'Omitted' deliberately from the (final)

 least-squares refinement. The test is against the actual Theta(Min) of the

 reflections in the *.fcf file. See the *.ckf file for details of the missing

 reflections. Good quality low order reflections might be relevant for SQUEEZE

 and similar solvent modelling refinement techniques.
;
# end Validation Reply Form
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 1.1934(3) 0.5648(2) 0.0693(2) 0.0402(7) Uani 0.662(8) 1 d D U P A 1
O1A O 1.3055(5) 0.5234(4) -0.0023(4) 0.0587(16) Uani 0.662(8) 1 d D U P A 1
O1B O 1.2300(7) 0.6249(4) 0.1164(4) 0.0645(17) Uani 0.662(8) 1 d D . P A 1
O1C O 1.0748(9) 0.6087(10) 0.0412(9) 0.068(3) Uani 0.662(8) 1 d D U P A 1
S1A S 1.1444(13) 0.5798(5) 0.0875(7) 0.080(3) Uani 0.338(8) 1 d D U P A 2
O1AA O 1.2860(14) 0.5572(14) 0.0414(14) 0.122(6) Uani 0.338(8) 1 d D U P A 2
O1BB O 1.110(3) 0.6577(9) 0.1400(10) 0.142(7) Uani 0.338(8) 1 d D . P A 2
O1CC O 1.0636(19) 0.594(2) 0.0267(15) 0.066(5) Uani 0.338(8) 1 d D U P A 2
C1 C 0.5093(12) 0.8673(6) 0.2046(11) 0.086(4) Uani 0.662(8) 1 d G U P A 1
H1 H 0.526394 0.805804 0.186179 0.103 Uiso 0.662(8) 1 calc R U P A 1
C2 C 0.3998(10) 0.9367(7) 0.1882(9) 0.096(4) Uani 0.662(8) 1 d G U P A 1
H2 H 0.342109 0.922682 0.158466 0.115 Uiso 0.662(8) 1 calc R U P A 1
C3 C 0.3747(10) 1.0266(6) 0.2152(10) 0.096(4) Uani 0.662(8) 1 d G U P A 1
H3 H 0.299908 1.074073 0.203907 0.115 Uiso 0.662(8) 1 calc R U P A 1
C4 C 0.4591(13) 1.0471(7) 0.2586(11) 0.089(4) Uani 0.662(8) 1 d G U P A 1
H4 H 0.44199 1.108588 0.277063 0.107 Uiso 0.662(8) 1 calc R U P A 1
C5 C 0.5686(14) 0.9777(10) 0.2751(12) 0.076(3) Uani 0.662(8) 1 d G U P A 1
H5 H 0.626274 0.991712 0.304777 0.091 Uiso 0.662(8) 1 calc R U P A 1
C6 C 0.5937(13) 0.8878(9) 0.2481(13) 0.065(4) Uani 0.662(8) 1 d DG U P A 1
C1A C 0.493(3) 0.8439(11) 0.217(2) 0.088(7) Uani 0.338(8) 1 d G U P A 2
H1A H 0.510998 0.779559 0.207687 0.106 Uiso 0.338(8) 1 calc R U P A 2
C2A C 0.373(2) 0.9057(12) 0.207(2) 0.095(7) Uani 0.338(8) 1 d G U P A 2
H2A H 0.308906 0.883686 0.190046 0.114 Uiso 0.338(8) 1 calc R U P A 2
C3A C 0.3475(17) 0.9998(11) 0.221(2) 0.086(6) Uani 0.338(8) 1 d G U P A 2
H3A H 0.2655 1.042087 0.213969 0.103 Uiso 0.338(8) 1 calc R U P A 2
C4A C 0.442(2) 1.0321(14) 0.246(2) 0.079(5) Uani 0.338(8) 1 d G U P A 2
H4A H 0.424183 1.096363 0.255534 0.094 Uiso 0.338(8) 1 calc R U P A 2
C5A C 0.562(3) 0.970(2) 0.256(3) 0.069(6) Uani 0.338(8) 1 d G U P A 2
H5A H 0.626275 0.992238 0.273177 0.083 Uiso 0.338(8) 1 calc R U P A 2
C6A C 0.588(3) 0.8761(18) 0.242(3) 0.063(5) Uani 0.338(8) 1 d DG U P A 2
C7 C 0.7138(6) 0.8166(4) 0.2647(5) 0.0807(18) Uani 1 1 d D . . . .
H7A H 0.718632 0.824454 0.324533 0.097 Uiso 1 1 calc R U . A 1
H7AB H 0.79625 0.829164 0.223158 0.097 Uiso 1 1 calc R U . A 1
C8 C 0.6355(6) 0.6778(4) 0.3228(4) 0.0686(15) Uani 1 1 d . . . . .
H8 H 0.573411 0.714543 0.369668 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6422(6) 0.5850(4) 0.3217(4) 0.0618(13) Uani 1 1 d . . . . .
H9 H 0.583722 0.557485 0.366919 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7372(5) 0.5315(3) 0.2526(3) 0.0432(9) Uani 1 1 d . . . . .
C11 C 0.8128(6) 0.5766(4) 0.1859(4) 0.0630(14) Uani 1 1 d . . . . .
H11 H 0.871291 0.543543 0.135641 0.076 Uiso 1 1 calc R U . . .
C12 C 0.8041(6) 0.6682(4) 0.1915(4) 0.0716(16) Uani 1 1 d . . . . .
H12 H 0.861957 0.697089 0.147091 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7574(5) 0.4295(3) 0.2538(3) 0.0445(10) Uani 1 1 d . . . . .
C14 C 0.7311(7) 0.3800(3) 0.3327(3) 0.0626(14) Uani 1 1 d . . . . .
H14 H 0.699503 0.411153 0.386655 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7512(8) 0.2862(4) 0.3321(4) 0.0739(17) Uani 1 1 d . . . . .
H15 H 0.734478 0.251892 0.386044 0.089 Uiso 1 1 calc R U . . .
C16 C 0.8224(5) 0.2882(3) 0.1795(3) 0.0546(12) Uani 1 1 d . . . . .
H16 H 0.855375 0.255509 0.126418 0.065 Uiso 1 1 calc R U . . .
C17 C 0.8042(5) 0.3818(3) 0.1766(3) 0.0504(11) Uani 1 1 d . . . . .
H17 H 0.823666 0.414389 0.121853 0.06 Uiso 1 1 calc R U . . .
C18 C 0.8068(8) 0.1398(4) 0.2578(5) 0.0834(19) Uani 1 1 d . . . . .
H18A H 0.77967 0.125813 0.207177 0.1 Uiso 1 1 calc R U . . .
H18B H 0.743698 0.122734 0.311947 0.1 Uiso 1 1 calc R U . . .
C19 C 0.9476(6) 0.0823(3) 0.2543(4) 0.0642(14) Uani 1 1 d D . . . .
H19A H 1.010494 0.094003 0.197735 0.077 Uiso 1 1 calc R U . A 1
H19B H 0.97852 0.098651 0.302245 0.077 Uiso 1 1 calc R U . A 1
C21 C 0.4425(6) 0.3166(4) 0.3381(3) 0.0742(17) Uani 1 1 d D . . . .
C22 C 0.3791(7) 0.3909(5) 0.3945(4) 0.087(2) Uani 1 1 d . . . . .
H22 H 0.356196 0.379518 0.456109 0.104 Uiso 1 1 calc R U . . .
C23 C 0.3497(6) 0.4809(4) 0.3603(3) 0.0681(16) Uani 1 1 d . . . . .
C24 C 0.3873(5) 0.4979(4) 0.2721(3) 0.0586(13) Uani 1 1 d . . . . .
H24 H 0.371288 0.560229 0.249614 0.07 Uiso 1 1 calc R U . . .
C25 C 0.4483(5) 0.4257(4) 0.2152(3) 0.0574(12) Uani 1 1 d . . . . .
H25 H 0.472023 0.438235 0.153772 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4744(5) 0.3364(4) 0.2475(3) 0.0575(12) Uani 1 1 d . . . . .
C27 C 0.5390(6) 0.2722(5) 0.1052(3) 0.0727(17) Uani 1 1 d . . . . .
H27A H 0.578514 0.324565 0.079753 0.087 Uiso 1 1 calc R U . . .
H27B H 0.445494 0.287271 0.098266 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6231(6) 0.1851(5) 0.0593(4) 0.0693(15) Uani 1 1 d . . . . .
H28A H 0.601888 0.130218 0.095014 0.083 Uiso 1 1 calc R U . . .
H28B H 0.603679 0.184658 0.002101 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8536(6) 0.1224(5) -0.0160(4) 0.0731(17) Uani 1 1 d . . . . .
H29 H 0.833581 0.076814 -0.043305 0.088 Uiso 1 1 calc R U . . .
C30 C 0.9877(6) 0.1396(5) -0.0345(4) 0.0705(15) Uani 1 1 d . . . . .
H30A H 1.050388 0.101734 -0.084264 0.085 Uiso 1 1 calc R U . . .
H30B H 0.980302 0.205989 -0.051818 0.085 Uiso 1 1 calc R U . . .
C31 C 1.1760(6) 0.1264(4) 0.0239(4) 0.0680(15) Uani 1 1 d . . . . .
H31A H 1.225034 0.11251 -0.038066 0.082 Uiso 1 1 calc R U . . .
H31B H 1.224151 0.079616 0.06108 0.082 Uiso 1 1 calc R U . . .
C32 C 1.1813(6) 0.2218(4) 0.0423(3) 0.0620(13) Uani 1 1 d . . . . .
H32A H 1.274226 0.229271 0.01658 0.074 Uiso 1 1 calc R U . . .
H32B H 1.117665 0.270444 0.015851 0.074 Uiso 1 1 calc R U . . .
C33 C 1.1357(5) 0.3149(3) 0.1652(3) 0.0462(10) Uani 1 1 d . . . . .
C34 C 1.1600(5) 0.3903(3) 0.1105(3) 0.0498(11) Uani 1 1 d . . . . .
H34 H 1.184073 0.384566 0.048735 0.06 Uiso 1 1 calc R U . . .
C35 C 1.1495(5) 0.4747(3) 0.1454(3) 0.0519(11) Uani 1 1 d D . . . .
C36 C 1.1112(5) 0.4826(3) 0.2352(3) 0.0545(12) Uani 1 1 d . . . . .
H36 H 1.100613 0.540406 0.259149 0.065 Uiso 1 1 calc R U . . .
C37 C 1.0878(6) 0.4077(4) 0.2913(3) 0.0560(12) Uani 1 1 d . . . . .
H37 H 1.061987 0.414547 0.352924 0.067 Uiso 1 1 calc R U . . .
C38 C 1.1024(5) 0.3222(3) 0.2567(3) 0.0500(11) Uani 1 1 d D . . . .
O4 O 1.0691(14) 0.2493(5) 0.3108(5) 0.051(3) Uani 0.662(8) 1 d D U P A 1
C39 C 1.0462(12) 0.2560(6) 0.4023(6) 0.056(2) Uani 0.662(8) 1 d D U P A 1
H39A H 0.956813 0.299599 0.427432 0.068 Uiso 0.662(8) 1 calc R U P A 1
H39B H 1.118135 0.277821 0.415182 0.068 Uiso 0.662(8) 1 calc R U P A 1
C40 C 1.050(2) 0.1575(10) 0.4389(12) 0.084(5) Uani 0.662(8) 1 d D U P A 1
H40A H 1.122729 0.112206 0.399315 0.101 Uiso 0.662(8) 1 calc R U P A 1
H40B H 1.068502 0.150034 0.497073 0.101 Uiso 0.662(8) 1 calc R U P A 1
O6 O 0.926(2) 0.1411(19) 0.4463(11) 0.086(5) Uani 0.662(8) 1 d D U P A 1
C41 C 0.8582(13) 0.1100(12) 0.5255(10) 0.108(5) Uani 0.662(8) 1 d D U P A 1
H41A H 0.8572 0.149977 0.571404 0.129 Uiso 0.662(8) 1 calc R U P A 1
H41B H 0.910854 0.046238 0.537424 0.129 Uiso 0.662(8) 1 calc R U P A 1
C42 C 0.7151(11) 0.1080(10) 0.5347(9) 0.080(4) Uani 0.662(8) 1 d D U P A 1
H42A H 0.724333 0.042704 0.522615 0.096 Uiso 0.662(8) 1 calc R U P A 1
H42B H 0.67229 0.114054 0.598424 0.096 Uiso 0.662(8) 1 calc R U P A 1
O8 O 0.6139(9) 0.1577(5) 0.4980(5) 0.082(2) Uani 0.662(8) 1 d D U P A 1
C43 C 0.5191(12) 0.1189(8) 0.4863(10) 0.072(3) Uani 0.662(8) 1 d D U P A 1
H43A H 0.463331 0.095928 0.540654 0.086 Uiso 0.662(8) 1 calc R U P A 1
H43B H 0.552935 0.073103 0.439262 0.086 Uiso 0.662(8) 1 calc R U P A 1
C44 C 0.4592(18) 0.2178(9) 0.4579(6) 0.119(4) Uani 0.662(8) 1 d D U P A 1
H44C H 0.502529 0.254041 0.480849 0.143 Uiso 0.662(8) 1 d R U P A 1
H44D H 0.362727 0.241151 0.480809 0.143 Uiso 0.662(8) 1 d R U P A 1
O10 O 0.4957(14) 0.2275(6) 0.3659(7) 0.087(4) Uani 0.662(8) 1 d D U P A 1
O4A O 1.111(3) 0.2358(9) 0.2967(11) 0.057(6) Uani 0.338(8) 1 d D U P A 2
C39A C 1.106(3) 0.2297(19) 0.3848(12) 0.082(6) Uani 0.338(8) 1 d D U P A 2
H39C H 1.075636 0.294767 0.404038 0.099 Uiso 0.338(8) 1 calc R U P A 2
H39D H 1.201222 0.205652 0.387768 0.099 Uiso 0.338(8) 1 calc R U P A 2
C40A C 1.026(5) 0.177(3) 0.456(2) 0.087(7) Uani 0.338(8) 1 d D U P A 2
H40C H 1.089057 0.114764 0.459935 0.105 Uiso 0.338(8) 1 calc R U P A 2
H40D H 1.011174 0.20793 0.51064 0.105 Uiso 0.338(8) 1 calc R U P A 2
O6A O 0.904(4) 0.160(4) 0.459(2) 0.079(7) Uani 0.338(8) 1 d D U P A 2
C41A C 0.809(2) 0.1525(11) 0.5363(13) 0.063(4) Uani 0.338(8) 1 d D U P A 2
H41C H 0.737917 0.211867 0.548776 0.075 Uiso 0.338(8) 1 calc R U P A 2
H41D H 0.852495 0.136249 0.585569 0.075 Uiso 0.338(8) 1 calc R U P A 2
C42A C 0.750(3) 0.0771(15) 0.5251(19) 0.088(7) Uani 0.338(8) 1 d D U P A 2
H42C H 0.822516 0.019737 0.505502 0.106 Uiso 0.338(8) 1 calc R U P A 2
H42D H 0.687872 0.062846 0.581077 0.106 Uiso 0.338(8) 1 calc R U P A 2
O8A O 0.6806(13) 0.1094(10) 0.4637(7) 0.073(3) Uani 0.338(8) 1 d D U P A 2
C43A C 0.5450(18) 0.123(2) 0.467(3) 0.089(8) Uani 0.338(8) 1 d D U P A 2
H43C H 0.509128 0.116009 0.530966 0.106 Uiso 0.338(8) 1 calc R U P A 2
H43D H 0.551736 0.062395 0.444513 0.106 Uiso 0.338(8) 1 calc R U P A 2
C44A C 0.4131(15) 0.1786(10) 0.4452(9) 0.050(3) Uani 0.338(8) 1 d D U P A 2
H44A H 0.35887 0.136582 0.440103 0.06 Uiso 0.338(8) 1 calc R U P A 2
H44B H 0.357923 0.22359 0.491425 0.06 Uiso 0.338(8) 1 calc R U P A 2
O10A O 0.452(3) 0.2247(9) 0.3659(13) 0.074(6) Uani 0.338(8) 1 d D U P A 2
N1 N 0.7178(4) 0.7171(3) 0.2567(3) 0.0607(11) Uani 1 1 d . . . . .
N2 N 0.7941(5) 0.2414(3) 0.2565(3) 0.0610(11) Uani 1 1 d . . . . .
O2A O 0.3589(5) 0.6067(4) 0.4537(3) 0.1051(13) Uani 1 1 d . U . . .
O2B O 0.1634(7) 0.6337(5) 0.3937(4) 0.1379(16) Uani 1 1 d . U . . .
O2C O 0.1848(5) 0.5320(4) 0.5130(4) 0.1070(12) Uani 1 1 d . U . . .
O3 O 1.1439(4) 0.2308(2) 0.1355(2) 0.0561(9) Uani 1 1 d . . . . .
O5 O 1.0421(4) 0.1173(2) 0.0395(2) 0.0615(9) Uani 1 1 d . . . . .
O7 O 0.7602(4) 0.1818(3) 0.0468(3) 0.0713(11) Uani 1 1 d . . . . .
O9 O 0.5359(4) 0.2582(3) 0.1970(2) 0.0640(10) Uani 1 1 d . . . . .
S2 S 0.26106(18) 0.57223(13) 0.43393(11) 0.0829(5) Uani 1 1 d . U . . .
O1W O 0.1094(10) 0.7480(3) 0.2569(4) 0.165(4) Uani 1 1 d . . . . .
H1WA H 0.104842 0.803555 0.237165 0.248 Uiso 1 1 d R U . . .
H1WB H 0.178895 0.712592 0.223935 0.248 Uiso 1 1 d R U . . .
O2W O 0.5214(8) 0.6439(5) 0.0872(5) 0.138(2) Uani 1 1 d . . . . .
H2WA H 0.569898 0.588388 0.090349 0.207 Uiso 1 1 d R U . . .
H2WB H 0.442797 0.641201 0.086679 0.207 Uiso 1 1 d R U . . .
O3W O 0.1241(7) 0.3540(7) 0.5795(6) 0.182(4) Uani 1 1 d . . . . .
H3WA H 0.156154 0.346614 0.623755 0.274 Uiso 1 1 d R U . . .
H3WB H 0.040453 0.355094 0.597936 0.274 Uiso 1 1 d R U . . .
C20 C 0.9469(13) -0.0163(6) 0.2635(12) 0.078(4) Uani 0.662(8) 1 d D U P A 1
O1 O 0.8562(9) -0.0470(5) 0.3207(8) 0.109(3) Uani 0.662(8) 1 d D . P A 1
O2 O 1.0640(13) -0.0739(9) 0.2358(9) 0.100(4) Uani 0.662(8) 1 d D U P A 1
H2AB H 1.055303 -0.128375 0.240706 0.151 Uiso 0.662(8) 1 calc R U P A 1
C20A C 0.969(2) -0.0189(7) 0.265(2) 0.057(6) Uani 0.338(8) 1 d D U P A 2
O01A O 0.8863(14) -0.0494(8) 0.2380(11) 0.078(4) Uani 0.338(8) 1 d D . P A 2
O02A O 1.090(2) -0.0714(17) 0.2642(19) 0.088(7) Uani 0.338(8) 1 d D U P A 2
H2AA H 1.109354 -0.116412 0.231599 0.133 Uiso 0.338(8) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1C 1.416(6) . ?
S1 O1B 1.429(5) . ?
S1 O1A 1.439(5) . ?
S1 C35 1.786(5) . ?
S1A O1BB 1.412(9) . ?
S1A O1CC 1.428(9) . ?
S1A O1AA 1.436(9) . ?
S1A C35 1.731(7) . ?
C1 C2 1.39 . ?
C1 C6 1.39 . ?
C1 H1 0.95 . ?
C2 C3 1.39 . ?
C2 H2 0.95 . ?
C3 C4 1.39 . ?
C3 H3 0.95 . ?
C4 C5 1.39 . ?
C4 H4 0.95 . ?
C5 C6 1.39 . ?
C5 H5 0.95 . ?
C6 C7 1.482(8) . ?
C1A C2A 1.39 . ?
C1A C6A 1.39 . ?
C1A H1A 0.95 . ?
C2A C3A 1.39 . ?
C2A H2A 0.95 . ?
C3A C4A 1.39 . ?
C3A H3A 0.95 . ?
C4A C5A 1.39 . ?
C4A H4A 0.95 . ?
C5A C6A 1.39 . ?
C5A H5A 0.95 . ?
C6A C7 1.499(9) . ?
C7 N1 1.498(7) . ?
C7 H7A 0.99 . ?
C7 H7AB 0.99 . ?
C8 N1 1.362(7) . ?
C8 C9 1.374(8) . ?
C8 H8 0.95 . ?
C9 C10 1.407(7) . ?
C9 H9 0.95 . ?
C10 C11 1.379(7) . ?
C10 C13 1.482(6) . ?
C11 C12 1.362(8) . ?
C11 H11 0.95 . ?
C12 N1 1.306(8) . ?
C12 H12 0.95 . ?
C13 C17 1.383(6) . ?
C13 C14 1.385(6) . ?
C14 C15 1.363(8) . ?
C14 H14 0.95 . ?
C15 N2 1.341(7) . ?
C15 H15 0.95 . ?
C16 N2 1.345(7) . ?
C16 C17 1.358(7) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 N2 1.489(7) . ?
C18 C19 1.489(9) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20A 1.467(9) . ?
C19 C20 1.472(8) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C21 O10 1.372(8) . ?
C21 O10A 1.384(10) . ?
C21 C22 1.397(8) . ?
C21 C26 1.402(7) . ?
C22 C23 1.383(9) . ?
C22 H22 0.95 . ?
C23 C24 1.362(8) . ?
C23 S2 1.769(5) . ?
C24 C25 1.377(7) . ?
C24 H24 0.95 . ?
C25 C26 1.362(8) . ?
C25 H25 0.95 . ?
C26 O9 1.387(6) . ?
C27 O9 1.444(6) . ?
C27 C28 1.488(8) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 O7 1.402(7) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 O7 1.383(6) . ?
C29 C30 1.463(9) . ?
C29 H29 0.95 . ?
C30 O5 1.422(7) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 O5 1.419(7) . ?
C31 C32 1.511(8) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 O3 1.434(6) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 O3 1.366(5) . ?
C33 C34 1.388(7) . ?
C33 C38 1.407(6) . ?
C34 C35 1.401(7) . ?
C34 H34 0.95 . ?
C35 C36 1.378(7) . ?
C36 C37 1.390(7) . ?
C36 H36 0.95 . ?
C37 C38 1.402(7) . ?
C37 H37 0.95 . ?
C38 O4A 1.370(10) . ?
C38 O4 1.378(7) . ?
O4 C39 1.416(8) . ?
C39 C40 1.522(9) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 O6 1.379(9) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
O6 C41 1.368(9) . ?
C41 C42 1.496(9) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 O8 1.363(8) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
O8 C43 1.361(9) . ?
O8 C44 1.885(18) . ?
C43 C44 1.513(9) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 O10 1.406(9) . ?
C44 H44C 0.9601 . ?
C44 H44D 0.96 . ?
O4A C39A 1.381(10) . ?
C39A C40A 1.504(10) . ?
C39A H39C 0.99 . ?
C39A H39D 0.99 . ?
C40A O6A 1.369(10) . ?
C40A H40C 0.99 . ?
C40A H40D 0.99 . ?
O6A C41A 1.367(10) . ?
C41A C42A 1.492(10) . ?
C41A H41C 0.99 . ?
C41A H41D 0.99 . ?
C42A O8A 1.353(10) . ?
C42A H42C 0.99 . ?
C42A H42D 0.99 . ?
O8A C43A 1.385(10) . ?
C43A C44A 1.525(10) . ?
C43A H43C 0.99 . ?
C43A H43D 0.99 . ?
C44A O10A 1.386(10) . ?
C44A H44A 0.99 . ?
C44A H44B 0.99 . ?
O2A S2 1.406(6) . ?
O2B S2 1.429(6) . ?
O2C S2 1.462(6) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.85 . ?
C20 O1 1.278(9) . ?
C20 O2 1.286(9) . ?
O2 H2AB 0.84 . ?
C20A O01A 1.285(10) . ?
C20A O02A 1.307(10) . ?
O02A H2AA 0.84 . ?

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
O1C S1 O1B 113.0(6) . . ?
O1C S1 O1A 111.8(5) . . ?
O1B S1 O1A 111.3(4) . . ?
O1C S1 C35 105.2(8) . . ?
O1B S1 C35 106.3(3) . . ?
O1A S1 C35 108.9(3) . . ?
O1BB S1A O1CC 112.0(9) . . ?
O1BB S1A O1AA 110.8(9) . . ?
O1CC S1A O1AA 109.9(9) . . ?
O1BB S1A C35 114.6(9) . . ?
O1CC S1A C35 112.4(15) . . ?
O1AA S1A C35 96.1(9) . . ?
C2 C1 C6 120 . . ?
C2 C1 H1 120 . . ?
C6 C1 H1 120 . . ?
C3 C2 C1 120 . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C4 C3 C2 120 . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C3 C4 C5 120 . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 C6 120 . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 C7 118.2(9) . . ?
C1 C6 C7 121.8(9) . . ?
C2A C1A C6A 120 . . ?
C2A C1A H1A 120 . . ?
C6A C1A H1A 120 . . ?
C3A C2A C1A 120 . . ?
C3A C2A H2A 120 . . ?
C1A C2A H2A 120 . . ?
C4A C3A C2A 120 . . ?
C4A C3A H3A 120 . . ?
C2A C3A H3A 120 . . ?
C5A C4A C3A 120 . . ?
C5A C4A H4A 120 . . ?
C3A C4A H4A 120 . . ?
C4A C5A C6A 120 . . ?
C4A C5A H5A 120 . . ?
C6A C5A H5A 120 . . ?
C5A C6A C1A 120 . . ?
C5A C6A C7 114.0(18) . . ?
C1A C6A C7 125.7(18) . . ?
C6 C7 N1 116.4(8) . . ?
N1 C7 C6A 107.5(12) . . ?
C6 C7 H7A 108.2 . . ?
N1 C7 H7A 108.2 . . ?
C6 C7 H7AB 108.2 . . ?
N1 C7 H7AB 108.2 . . ?
H7A C7 H7AB 107.3 . . ?
N1 C8 C9 120.1(5) . . ?
N1 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 C13 121.6(4) . . ?
C9 C10 C13 120.5(4) . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N1 C12 C11 121.2(5) . . ?
N1 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C17 C13 C14 118.9(4) . . ?
C17 C13 C10 120.8(4) . . ?
C14 C13 C10 120.3(4) . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N2 C15 C14 121.2(5) . . ?
N2 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N2 C16 C17 120.8(4) . . ?
N2 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C13 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C13 C17 H17 120.2 . . ?
N2 C18 C19 112.5(5) . . ?
N2 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20A C19 C18 117.1(9) . . ?
C20 C19 C18 108.3(7) . . ?
C20 C19 H19A 110 . . ?
C18 C19 H19A 110 . . ?
C20 C19 H19B 110 . . ?
C18 C19 H19B 110 . . ?
H19A C19 H19B 108.4 . . ?
O10 C21 C22 123.4(6) . . ?
O10A C21 C22 122.9(10) . . ?
O10 C21 C26 117.4(6) . . ?
O10A C21 C26 117.7(10) . . ?
C22 C21 C26 118.3(5) . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 S2 121.5(5) . . ?
C22 C23 S2 118.2(4) . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 O9 124.9(4) . . ?
C25 C26 C21 121.0(5) . . ?
O9 C26 C21 114.0(5) . . ?
O9 C27 C28 108.4(5) . . ?
O9 C27 H27A 110 . . ?
C28 C27 H27A 110 . . ?
O9 C27 H27B 110 . . ?
C28 C27 H27B 110 . . ?
H27A C27 H27B 108.4 . . ?
O7 C28 C27 107.9(5) . . ?
O7 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
O7 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
O7 C29 C30 110.5(5) . . ?
O7 C29 H29 124.7 . . ?
C30 C29 H29 124.7 . . ?
O5 C30 C29 111.7(5) . . ?
O5 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
O5 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
O5 C31 C32 113.7(4) . . ?
O5 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
O5 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
O3 C32 C31 108.1(5) . . ?
O3 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
O3 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O3 C33 C34 123.6(4) . . ?
O3 C33 C38 116.4(4) . . ?
C34 C33 C38 120.0(4) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 S1A 114.0(5) . . ?
C34 C35 S1A 125.5(5) . . ?
C36 C35 S1 124.0(4) . . ?
C34 C35 S1 116.9(4) . . ?
C35 C36 C37 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
O4A C38 C37 130.2(10) . . ?
O4 C38 C37 120.9(6) . . ?
O4A C38 C33 110.0(9) . . ?
O4 C38 C33 119.7(6) . . ?
C37 C38 C33 119.0(4) . . ?
C38 O4 C39 118.3(8) . . ?
O4 C39 C40 104.5(10) . . ?
O4 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
O4 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
O6 C40 C39 109.0(16) . . ?
O6 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O6 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C41 O6 C40 118.5(16) . . ?
O6 C41 C42 116.5(15) . . ?
O6 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
O6 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
O8 C42 C41 134.8(12) . . ?
O8 C42 H42A 103.5 . . ?
C41 C42 H42A 103.5 . . ?
O8 C42 H42B 103.5 . . ?
C41 C42 H42B 103.5 . . ?
H42A C42 H42B 105.3 . . ?
C43 O8 C42 121.5(9) . . ?
C43 O8 C44 52.6(6) . . ?
C42 O8 C44 172.5(9) . . ?
O8 C43 C44 81.8(10) . . ?
O8 C43 H43A 115 . . ?
C44 C43 H43A 115 . . ?
O8 C43 H43B 115 . . ?
C44 C43 H43B 115 . . ?
H43A C43 H43B 112 . . ?
O10 C44 C43 110.2(10) . . ?
O10 C44 O8 110.2(10) . . ?
C43 C44 O8 45.6(5) . . ?
O10 C44 H44C 108.6 . . ?
C43 C44 H44C 104 . . ?
O8 C44 H44C 60.5 . . ?
O10 C44 H44D 110.4 . . ?
C43 C44 H44D 115.3 . . ?
O8 C44 H44D 139.3 . . ?
H44C C44 H44D 107.9 . . ?
C21 O10 C44 111.6(8) . . ?
C38 O4A C39A 116.4(17) . . ?
O4A C39A C40A 127(3) . . ?
O4A C39A H39C 105.6 . . ?
C40A C39A H39C 105.6 . . ?
O4A C39A H39D 105.6 . . ?
C40A C39A H39D 105.6 . . ?
H39C C39A H39D 106.1 . . ?
O6A C40A C39A 127(3) . . ?
O6A C40A H40C 105.4 . . ?
C39A C40A H40C 105.4 . . ?
O6A C40A H40D 105.4 . . ?
C39A C40A H40D 105.4 . . ?
H40C C40A H40D 106 . . ?
C41A O6A C40A 123(3) . . ?
O6A C41A C42A 107(3) . . ?
O6A C41A H41C 110.4 . . ?
C42A C41A H41C 110.4 . . ?
O6A C41A H41D 110.4 . . ?
C42A C41A H41D 110.4 . . ?
H41C C41A H41D 108.6 . . ?
O8A C42A C41A 106.3(17) . . ?
O8A C42A H42C 110.5 . . ?
C41A C42A H42C 110.5 . . ?
O8A C42A H42D 110.5 . . ?
C41A C42A H42D 110.5 . . ?
H42C C42A H42D 108.7 . . ?
C42A O8A C43A 131(2) . . ?
O8A C43A C44A 152(2) . . ?
O8A C43A H43C 98.4 . . ?
C44A C43A H43C 98.4 . . ?
O8A C43A H43D 98.4 . . ?
C44A C43A H43D 98.4 . . ?
H43C C43A H43D 103.8 . . ?
O10A C44A C43A 105.5(19) . . ?
O10A C44A H44A 110.6 . . ?
C43A C44A H44A 110.6 . . ?
O10A C44A H44B 110.6 . . ?
C43A C44A H44B 110.6 . . ?
H44A C44A H44B 108.8 . . ?
C21 O10A C44A 135.6(18) . . ?
C12 N1 C8 121.2(4) . . ?
C12 N1 C7 120.8(5) . . ?
C8 N1 C7 117.8(5) . . ?
C15 N2 C16 120.3(4) . . ?
C15 N2 C18 119.8(5) . . ?
C16 N2 C18 119.9(5) . . ?
C33 O3 C32 116.8(4) . . ?
C31 O5 C30 114.4(4) . . ?
C29 O7 C28 116.5(4) . . ?
C26 O9 C27 115.8(4) . . ?
O2A S2 O2B 118.9(5) . . ?
O2A S2 O2C 110.1(3) . . ?
O2B S2 O2C 106.9(4) . . ?
O2A S2 C23 107.2(3) . . ?
O2B S2 C23 105.8(3) . . ?
O2C S2 C23 107.3(3) . . ?
H1WA O1W H1WB 107.7 . . ?
H2WA O2W H2WB 107.7 . . ?
H3WA O3W H3WB 107.7 . . ?
O1 C20 O2 117.4(11) . . ?
O1 C20 C19 123.1(10) . . ?
O2 C20 C19 114.8(10) . . ?
C20 O2 H2AB 109.5 . . ?
O01A C20A O02A 120.5(17) . . ?
O01A C20A C19 113.9(12) . . ?
O02A C20A C19 118.8(17) . . ?
C20A O02A H2AA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0 . . . . ?
C1 C2 C3 C4 0 . . . . ?
C2 C3 C4 C5 0 . . . . ?
C3 C4 C5 C6 0 . . . . ?
C4 C5 C6 C1 0 . . . . ?
C4 C5 C6 C7 178.2(15) . . . . ?
C2 C1 C6 C5 0 . . . . ?
C2 C1 C6 C7 -178.2(16) . . . . ?
C6A C1A C2A C3A 0 . . . . ?
C1A C2A C3A C4A 0 . . . . ?
C2A C3A C4A C5A 0 . . . . ?
C3A C4A C5A C6A 0 . . . . ?
C4A C5A C6A C1A 0 . . . . ?
C4A C5A C6A C7 -174(3) . . . . ?
C2A C1A C6A C5A 0 . . . . ?
C2A C1A C6A C7 173(3) . . . . ?
C5 C6 C7 N1 164.5(7) . . . . ?
C1 C6 C7 N1 -17.3(15) . . . . ?
C5A C6A C7 N1 173.0(13) . . . . ?
C1A C6A C7 N1 -1(3) . . . . ?
N1 C8 C9 C10 1.4(9) . . . . ?
C8 C9 C10 C11 -4.3(8) . . . . ?
C8 C9 C10 C13 173.7(5) . . . . ?
C9 C10 C11 C12 6.0(8) . . . . ?
C13 C10 C11 C12 -172.0(5) . . . . ?
C10 C11 C12 N1 -4.8(10) . . . . ?
C11 C10 C13 C17 -28.1(7) . . . . ?
C9 C10 C13 C17 153.9(5) . . . . ?
C11 C10 C13 C14 151.0(5) . . . . ?
C9 C10 C13 C14 -26.9(7) . . . . ?
C17 C13 C14 C15 -0.5(9) . . . . ?
C10 C13 C14 C15 -179.7(6) . . . . ?
C13 C14 C15 N2 -0.8(10) . . . . ?
N2 C16 C17 C13 0.6(8) . . . . ?
C14 C13 C17 C16 0.6(8) . . . . ?
C10 C13 C17 C16 179.8(5) . . . . ?
N2 C18 C19 C20A 173.1(15) . . . . ?
N2 C18 C19 C20 175.2(9) . . . . ?
O10 C21 C22 C23 168.6(10) . . . . ?
O10A C21 C22 C23 -167.7(15) . . . . ?
C26 C21 C22 C23 0.0(11) . . . . ?
C21 C22 C23 C24 -2.7(11) . . . . ?
C21 C22 C23 S2 176.6(6) . . . . ?
C22 C23 C24 C25 3.6(9) . . . . ?
S2 C23 C24 C25 -175.7(4) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
C24 C25 C26 O9 -179.6(5) . . . . ?
C24 C25 C26 C21 -1.2(9) . . . . ?
O10 C21 C26 C25 -167.3(9) . . . . ?
O10A C21 C26 C25 170.3(14) . . . . ?
C22 C21 C26 C25 2.0(10) . . . . ?
O10 C21 C26 O9 11.3(11) . . . . ?
O10A C21 C26 O9 -11.2(15) . . . . ?
C22 C21 C26 O9 -179.4(6) . . . . ?
O9 C27 C28 O7 -77.9(7) . . . . ?
O7 C29 C30 O5 65.5(7) . . . . ?
O5 C31 C32 O3 73.9(6) . . . . ?
O3 C33 C34 C35 179.9(4) . . . . ?
C38 C33 C34 C35 -1.2(7) . . . . ?
C33 C34 C35 C36 -1.6(7) . . . . ?
C33 C34 C35 S1A -166.8(6) . . . . ?
C33 C34 C35 S1 176.2(4) . . . . ?
O1BB S1A C35 C36 3.6(11) . . . . ?
O1CC S1A C35 C36 -125.6(10) . . . . ?
O1AA S1A C35 C36 119.9(9) . . . . ?
O1BB S1A C35 C34 169.5(11) . . . . ?
O1CC S1A C35 C34 40.2(13) . . . . ?
O1AA S1A C35 C34 -74.3(12) . . . . ?
O1C S1 C35 C36 -98.8(7) . . . . ?
O1B S1 C35 C36 21.3(6) . . . . ?
O1A S1 C35 C36 141.3(5) . . . . ?
O1C S1 C35 C34 83.6(6) . . . . ?
O1B S1 C35 C34 -156.3(4) . . . . ?
O1A S1 C35 C34 -36.3(6) . . . . ?
C34 C35 C36 C37 2.3(8) . . . . ?
S1A C35 C36 C37 169.2(6) . . . . ?
S1 C35 C36 C37 -175.2(4) . . . . ?
C35 C36 C37 C38 -0.3(8) . . . . ?
C36 C37 C38 O4A 165.8(17) . . . . ?
C36 C37 C38 O4 -174.7(8) . . . . ?
C36 C37 C38 C33 -2.4(8) . . . . ?
O3 C33 C38 O4A 11.7(15) . . . . ?
C34 C33 C38 O4A -167.3(14) . . . . ?
O3 C33 C38 O4 -5.4(9) . . . . ?
C34 C33 C38 O4 175.5(8) . . . . ?
O3 C33 C38 C37 -177.8(4) . . . . ?
C34 C33 C38 C37 3.2(7) . . . . ?
C37 C38 O4 C39 -12.4(14) . . . . ?
C33 C38 O4 C39 175.3(8) . . . . ?
C38 O4 C39 C40 -165.5(13) . . . . ?
O4 C39 C40 O6 -80.4(15) . . . . ?
C39 C40 O6 C41 -127(2) . . . . ?
C40 O6 C41 C42 170.4(19) . . . . ?
O6 C41 C42 O8 -29(3) . . . . ?
C41 C42 O8 C43 149.8(18) . . . . ?
C42 O8 C43 C44 174.3(10) . . . . ?
O8 C43 C44 O10 98.9(16) . . . . ?
C43 O8 C44 O10 -98.9(14) . . . . ?
C22 C21 O10 C44 9.5(19) . . . . ?
C26 C21 O10 C44 178.3(12) . . . . ?
C43 C44 O10 C21 179.8(13) . . . . ?
O8 C44 O10 C21 -131.4(11) . . . . ?
C37 C38 O4A C39A -1(3) . . . . ?
C33 C38 O4A C39A 168.5(19) . . . . ?
C38 O4A C39A C40A 136(3) . . . . ?
O4A C39A C40A O6A -32(7) . . . . ?
C39A C40A O6A C41A -148(4) . . . . ?
C40A O6A C41A C42A -141(5) . . . . ?
O6A C41A C42A O8A -67(3) . . . . ?
C41A C42A O8A C43A -121(3) . . . . ?
C42A O8A C43A C44A 140(6) . . . . ?
O8A C43A C44A O10A 30(8) . . . . ?
C22 C21 O10A C44A -1(4) . . . . ?
C26 C21 O10A C44A -169(2) . . . . ?
C43A C44A O10A C21 -113(3) . . . . ?
C11 C12 N1 C8 1.7(10) . . . . ?
C11 C12 N1 C7 176.9(6) . . . . ?
C9 C8 N1 C12 0.0(9) . . . . ?
C9 C8 N1 C7 -175.4(6) . . . . ?
C6 C7 N1 C12 109.3(11) . . . . ?
C6A C7 N1 C12 107.2(19) . . . . ?
C6 C7 N1 C8 -75.3(12) . . . . ?
C6A C7 N1 C8 -77.4(19) . . . . ?
C14 C15 N2 C16 2.1(10) . . . . ?
C14 C15 N2 C18 -176.2(6) . . . . ?
C17 C16 N2 C15 -1.9(8) . . . . ?
C17 C16 N2 C18 176.3(5) . . . . ?
C19 C18 N2 C15 -95.6(8) . . . . ?
C19 C18 N2 C16 86.1(7) . . . . ?
C34 C33 O3 C32 0.7(7) . . . . ?
C38 C33 O3 C32 -178.3(4) . . . . ?
C31 C32 O3 C33 -176.6(4) . . . . ?
C32 C31 O5 C30 90.4(6) . . . . ?
C29 C30 O5 C31 175.9(5) . . . . ?
C30 C29 O7 C28 168.6(5) . . . . ?
C27 C28 O7 C29 -161.5(5) . . . . ?
C25 C26 O9 C27 -16.7(8) . . . . ?
C21 C26 O9 C27 164.7(5) . . . . ?
C28 C27 O9 C26 172.9(5) . . . . ?
C24 C23 S2 O2A -86.8(6) . . . . ?
C22 C23 S2 O2A 93.9(6) . . . . ?
C24 C23 S2 O2B 41.1(7) . . . . ?
C22 C23 S2 O2B -138.2(6) . . . . ?
C24 C23 S2 O2C 155.0(5) . . . . ?
C22 C23 S2 O2C -24.4(6) . . . . ?
C18 C19 C20 O1 -45.0(19) . . . . ?
C18 C19 C20 O2 160.0(13) . . . . ?
C18 C19 C20A O01A 30(3) . . . . ?
C18 C19 C20A O02A -179(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9 O2A 0.95 2.35 3.101(7) 135.5 . yes
C11 H11 O1C^a 0.95 2.63 3.192(16) 118 . yes
C12 H12 O1C^a 0.95 2.52 3.150(13) 123.8 . yes
C12 H12 S1A^b 0.95 2.96 3.460(14) 114 . yes
C12 H12 O1BB^b 0.95 2.51 3.08(3) 119.2 . yes
C14 H14 O2A 0.95 2.44 3.271(7) 145.8 2_666 yes
C14 H14 O2C 0.95 2.61 3.344(8) 134.8 2_666 yes
C15 H15 O6^a 0.95 2.58 3.20(3) 123.1 . yes
C15 H15 O8^a 0.95 2.45 3.334(9) 155 . yes
C15 H15 O6A^b 0.95 2.44 3.10(5) 126.5 . yes
C15 H15 O8A^b 0.95 2.48 3.316(13) 147.3 . yes
C16 H16 O5 0.95 2.63 3.451(6) 145.5 . yes
C16 H16 O7 0.95 2.35 3.092(6) 134.8 . yes
C17 H17 O1A^a 0.95 2.59 3.331(8) 134.5 2_765 yes
C17 H17 O1C^a 0.95 2.53 3.341(15) 143 2_765 yes
C17 H17 O1CC^b 0.95 2.33 3.17(3) 147 2_765 yes
C18 H18A O7 0.99 2.64 3.495(9) 144.2 . yes
C18 H18B O10^a 0.99 2.61 3.232(14) 120.7 . yes
C18 H18B O8A^b 0.99 2.32 3.205(14) 148.6 . yes
C19 H19A^a O5 0.99 2.44 3.306(7) 145.4 . yes
C19 H19B^a O6^a 0.99 2.32 3.20(2) 148.2 . yes
C30 H30A O01A^b 0.99 2.5 3.405(17) 152 2_755 yes
C30 H30B O1BB^b 0.99 2.47 3.348(17) 148 2_765 yes
C32 H32B O1C^a 0.99 2.62 3.608(11) 173 2_765 yes
C32 H32B O1CC^b 0.99 2.55 3.53(2) 170.5 2_765 yes
C39A^b H39D^b O10A^b 0.99 2.69 3.59(4) 152.2 1_655 yes
C41A^b H41C^b O2A 0.99 2.62 3.545(18) 155.3 2_666 yes
O1W H1WA O2^a 0.85 1.76 2.576(14) 159.5 1_465 yes
O1W H1WA O02A^b 0.85 1.92 2.67(3) 145.9 1_465 yes
O1W H1WB O1B^a 0.85 2.12 2.827(8) 139.6 1_455 yes
O2W H2WA O1A^a 0.85 2.18 2.868(9) 138.4 2_765 yes
O2W H2WB O1B^a 0.85 2.26 3.091(10) 167.5 1_455 yes
O2W H2WB O1AA^b 0.85 2.64 3.40(2) 150.2 1_455 yes
O3W H3WA N1 0.85 2.58 3.407(12) 165.6 2_666 yes
O3W H3WB O2B 0.85 2.09 2.919(10) 163.9 2_566 yes
O2^a H2AB^a O1W 0.84 1.79 2.576(14) 154.9 1_645 yes
O02A^b H2AA^b O1W 0.84 2.03 2.67(3) 132.7 1_645 yes
C9 H9 O2A 0.95 2.35 3.101(7) 135.5 . yes
C11 H11 O1C^a 0.95 2.63 3.192(16) 118 . yes
C11 H11 S1A^b 0.95 2.98 3.443(14) 111.6 . yes
C11 H11 O1CC^b 0.95 2.52 3.17(3) 125.5 . yes
C12 H12 O1C^a 0.95 2.52 3.150(13) 123.8 . yes
C12 H12 S1A^b 0.95 2.96 3.460(14) 114 . yes
C12 H12 O1BB^b 0.95 2.51 3.08(3) 119.2 . yes
C12 H12 O1CC^b 0.95 2.66 3.25(2) 120 . yes
C14 H14 O2A 0.95 2.44 3.271(7) 145.8 2_666 yes
C14 H14 O2C 0.95 2.61 3.344(8) 134.8 2_666 yes
C15 H15 O6^a 0.95 2.58 3.20(3) 123.1 . yes
C15 H15 O8^a 0.95 2.45 3.334(9) 155 . yes
C15 H15 O6A^b 0.95 2.44 3.10(5) 126.5 . yes
C15 H15 O8A^b 0.95 2.48 3.316(13) 147.3 . yes
C16 H16 O5 0.95 2.63 3.451(6) 145.5 . yes
C16 H16 O7 0.95 2.35 3.092(6) 134.8 . yes
C17 H17 O1A^a 0.95 2.59 3.331(8) 134.5 2_765 yes
C17 H17 O1C^a 0.95 2.53 3.341(15) 143 2_765 yes
C17 H17 O1CC^b 0.95 2.33 3.17(3) 147 2_765 yes
C18 H18A O7 0.99 2.64 3.495(9) 144.2 . yes
C18 H18B O10^a 0.99 2.61 3.232(14) 120.7 . yes
C18 H18B O8A^b 0.99 2.32 3.205(14) 148.6 . yes
C19 H19A^a O5 0.99 2.44 3.306(7) 145.4 . yes
C19 H19B^a O6^a 0.99 2.32 3.20(2) 148.2 . yes
C30 H30A O01A^b 0.99 2.5 3.405(17) 152 2_755 yes
C30 H30B O1BB^b 0.99 2.47 3.348(17) 148 2_765 yes
C32 H32B O1C^a 0.99 2.62 3.608(11) 173 2_765 yes
C32 H32B O1CC^b 0.99 2.55 3.53(2) 170.5 2_765 yes
C41A^b H41C^b O2A 0.99 2.62 3.545(18) 155.3 2_666 yes
O1W H1WA O2^a 0.85 1.76 2.576(14) 159.5 1_465 yes
O1W H1WA O02A^b 0.85 1.92 2.67(3) 145.9 1_465 yes
O1W H1WB O1B^a 0.85 2.12 2.827(8) 139.6 1_455 yes
O2W H2WA O1A^a 0.85 2.18 2.868(9) 138.4 2_765 yes
O2W H2WB O1B^a 0.85 2.26 3.091(10) 167.5 1_455 yes
O2W H2WB O1AA^b 0.85 2.64 3.40(2) 150.2 1_455 yes
O3W H3WA N1 0.85 2.58 3.407(12) 165.6 2_666 yes
O3W H3WB O2B 0.85 2.09 2.919(10) 163.9 2_566 yes
O2^a H2AB^a O1W 0.84 1.79 2.576(14) 154.9 1_645 yes
O02A^b H2AA^b O1W 0.84 2.03 2.67(3) 132.7 1_645 yes
C9 H9 O2A 0.95 2.35 3.101(7) 135.5 . yes
C11 H11 O1C^a 0.95 2.63 3.192(16) 118 . yes
C11 H11 S1A^b 0.95 2.98 3.443(14) 111.6 . yes
C11 H11 O1CC^b 0.95 2.52 3.17(3) 125.5 . yes
C12 H12 O1C^a 0.95 2.52 3.150(13) 123.8 . yes
C12 H12 S1A^b 0.95 2.96 3.460(14) 114 . yes
C12 H12 O1BB^b 0.95 2.51 3.08(3) 119.2 . yes
C12 H12 O1CC^b 0.95 2.66 3.25(2) 120 . yes
C14 H14 O2A 0.95 2.44 3.271(7) 145.8 2_666 yes
C14 H14 O2C 0.95 2.61 3.344(8) 134.8 2_666 yes
C15 H15 O6^a 0.95 2.58 3.20(3) 123.1 . yes
C15 H15 O8^a 0.95 2.45 3.334(9) 155 . yes
C15 H15 O6A^b 0.95 2.44 3.10(5) 126.5 . yes
C15 H15 O8A^b 0.95 2.48 3.316(13) 147.3 . yes
C16 H16 O5 0.95 2.63 3.451(6) 145.5 . yes
C16 H16 O7 0.95 2.35 3.092(6) 134.8 . yes
C17 H17 O1A^a 0.95 2.59 3.331(8) 134.5 2_765 yes
C17 H17 O1C^a 0.95 2.53 3.341(15) 143 2_765 yes
C17 H17 O1CC^b 0.95 2.33 3.17(3) 147 2_765 yes
C18 H18A O7 0.99 2.64 3.495(9) 144.2 . yes
C18 H18B O10^a 0.99 2.61 3.232(14) 120.7 . yes
C18 H18B O8A^b 0.99 2.32 3.205(14) 148.6 . yes
C19 H19A^a O5 0.99 2.44 3.306(7) 145.4 . yes
C19 H19B^a O6^a 0.99 2.32 3.20(2) 148.2 . yes
C30 H30A O01A^b 0.99 2.5 3.405(17) 152 2_755 yes
C30 H30B O1BB^b 0.99 2.47 3.348(17) 148 2_765 yes
C32 H32B O1C^a 0.99 2.62 3.608(11) 173 2_765 yes
C32 H32B O1CC^b 0.99 2.55 3.53(2) 170.5 2_765 yes
C41A^b H41C^b O2A 0.99 2.62 3.545(18) 155.3 2_666 yes
O1W H1WA O2^a 0.85 1.76 2.576(14) 159.5 1_465 yes
O1W H1WA O02A^b 0.85 1.92 2.67(3) 145.9 1_465 yes
O1W H1WB O1B^a 0.85 2.12 2.827(8) 139.6 1_455 yes
O2W H2WA O1A^a 0.85 2.18 2.868(9) 138.4 2_765 yes
O2W H2WB O1B^a 0.85 2.26 3.091(10) 167.5 1_455 yes
O2W H2WB O1AA^b 0.85 2.64 3.40(2) 150.2 1_455 yes
O3W H3WA N1 0.85 2.58 3.407(12) 165.6 2_666 yes
O3W H3WB O2B 0.85 2.09 2.919(10) 163.9 2_566 yes
O2^a H2AB^a O1W 0.84 1.79 2.576(14) 154.9 1_645 yes
O02A^b H2AA^b O1W 0.84 2.03 2.67(3) 132.7 1_645 yes


# END of CIF
_chemical_name_systematic        1+DSDB24C8
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Hygroscopic
