#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/33/2003399.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003399
loop_
_publ_author_name
'Linden, A.'
'Lee, C. K.'
_publ_section_title
2,2',3,3'-Tetra-O-benzoyl-6,6'-dideoxy-4,4'-di-O-mesyl-6,6'-dithiocyanato-α,α-trehalose
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              751
_journal_page_last               754
_journal_paper_doi               10.1107/S0108270194011595
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C44 H40 N2 O17 S4'
_chemical_formula_sum            'C44 H40 N2 O17 S4'
_chemical_formula_weight         997.04
_chemical_name_common
; 2,2',3,3'-Tetra-O-benzoyl-6,6'-dideoxy-4,4'-di-O-mesyl-
6,6'-dithiocyanato-α,α-trehalose
;
_chemical_name_systematic
; 2,3-di-O-benzoyl-6-deoxy-4-O-mesyl-6-thiocyanato-α-D-glucoopyranosyl
2,3-di-O-benzoyl-6-deoxy-4-O-mesyl-6-thiocyanato-α-D-glucoopyranoside
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.051(3)
_cell_length_b                   26.274(4)
_cell_length_c                   9.487(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      14
_cell_volume                     4748.7(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 direct methods (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14607
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'see text'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.376
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     764
_refine_ls_number_reflns         8854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma w=1/[\s^2^(F~o~)+(0.01F~o~)^2^]'
_refine_ls_wR_factor_all         0.0423
_refine_ls_wR_factor_obs         0.0381
_reflns_number_observed          8854
_reflns_number_total             11798
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            pa1147.cif
_cod_data_source_block           L9309
_cod_original_cell_volume        4749(2)
_cod_database_code               2003399
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
S(1) 1 0.33688(3) 0.73915(2) 0.16411(7) 0.0294(2) Uani d S
S(2) 1 0.54334(4) 0.85604(2) 0.33745(8) 0.0373(2) Uani d S
S(3) 1 0.81158(3) 0.54648(2) 0.59680(7) 0.0298(2) Uani d S
S(4) 1 0.59571(4) 0.59573(3) 0.97648(8) 0.0423(2) Uani d S
O(1) 1 0.57668(8) 0.69455(6) 0.5567(2) 0.0246(5) Uani d O
O(2) 1 0.47618(8) 0.62476(6) 0.6284(2) 0.0306(5) Uani d O
O(3) 1 0.38741(8) 0.63642(6) 0.3916(2) 0.0308(5) Uani d O
O(4) 1 0.41283(8) 0.72325(6) 0.2209(2) 0.0267(5) Uani d O
O(5) 1 0.49451(8) 0.76076(6) 0.5547(2) 0.0251(5) Uani d O
O(7) 1 0.3875(1) 0.62365(8) 0.7839(3) 0.0595(8) Uani d O
O(8) 1 0.32818(9) 0.79248(7) 0.1866(2) 0.0430(6) Uani d O
O(9) 1 0.28539(9) 0.70647(8) 0.2221(2) 0.0461(7) Uani d O
O(14) 1 0.4642(1) 0.58184(9) 0.2936(4) 0.088(1) Uani d O
O(32) 1 0.68245(8) 0.73502(6) 0.4005(2) 0.0275(5) Uani d O
O(33) 1 0.77891(8) 0.65215(6) 0.4140(2) 0.0269(5) Uani d O
O(34) 1 0.73608(8) 0.57209(6) 0.6119(2) 0.0306(5) Uani d O
O(35) 1 0.64969(8) 0.68590(6) 0.7529(2) 0.0264(5) Uani d O
O(37) 1 0.78190(9) 0.78144(8) 0.4140(2) 0.0508(7) Uani d O
O(38) 1 0.8103(1) 0.51902(8) 0.4682(2) 0.0518(7) Uani d O
O(39) 1 0.86459(8) 0.58373(7) 0.6216(2) 0.0411(6) Uani d O
O(44) 1 0.71971(9) 0.61776(8) 0.2315(2) 0.0453(7) Uani d O
N(1) 1 0.6181(1) 0.8497(1) 0.5940(3) 0.061(1) Uani d N
N(2) 1 0.5276(2) 0.6911(1) 0.9958(4) 0.076(1) Uani d N
C(1) 1 0.5123(1) 0.71265(9) 0.6120(3) 0.0245(7) Uani d C
C(2) 1 0.4555(1) 0.67415(9) 0.5782(3) 0.0266(7) Uani d C
C(3) 1 0.4436(1) 0.67146(9) 0.4203(3) 0.0254(7) Uani d C
C(4) 1 0.4230(1) 0.72440(9) 0.3720(3) 0.0243(7) Uani d C
C(5) 1 0.4832(1) 0.76095(9) 0.4050(3) 0.0234(6) Uani d C
C(6) 1 0.4671(1) 0.8157(1) 0.3640(3) 0.0292(8) Uani d C
C(7) 1 0.4365(1) 0.60294(9) 0.7300(3) 0.0327(8) Uani d C
C(8) 1 0.4624(1) 0.55164(9) 0.7673(3) 0.0333(8) Uani d C
C(9) 1 0.5138(2) 0.5274(1) 0.6890(3) 0.046(1) Uani d C
C(10) 1 0.5403(2) 0.4811(1) 0.7365(5) 0.065(1) Uani d C
C(11) 1 0.5170(2) 0.4600(1) 0.8597(4) 0.062(1) Uani d C
C(12) 1 0.4649(2) 0.4830(1) 0.9340(5) 0.059(1) Uani d C
C(13) 1 0.4380(2) 0.5291(1) 0.8899(4) 0.047(1) Uani d C
C(14) 1 0.4049(2) 0.5931(1) 0.3232(4) 0.0447(9) Uani d C
C(15) 1 0.3420(2) 0.5615(1) 0.2916(3) 0.0427(9) Uani d C
C(16) 1 0.3542(2) 0.5131(1) 0.2391(5) 0.069(1) Uani d C
C(17) 1 0.2968(2) 0.4826(2) 0.1986(5) 0.081(2) Uani d C
C(18) 1 0.2305(2) 0.5003(2) 0.2158(5) 0.069(1) Uani d C
C(19) 1 0.2177(2) 0.5479(1) 0.2700(4) 0.058(1) Uani d C
C(20) 1 0.2743(2) 0.5789(1) 0.3088(4) 0.044(1) Uani d C
C(21) 1 0.3530(2) 0.7270(2) -0.0139(3) 0.048(1) Uani d C
C(22) 1 0.5854(1) 0.8514(1) 0.4931(3) 0.0409(9) Uani d C
C(31) 1 0.6366(1) 0.71354(9) 0.6285(3) 0.0240(7) Uani d C
C(32) 1 0.6994(1) 0.70961(9) 0.5294(3) 0.0245(7) Uani d C
C(33) 1 0.7158(1) 0.65388(9) 0.4983(3) 0.0240(7) Uani d C
C(34) 1 0.7281(1) 0.62647(9) 0.6375(3) 0.0248(7) Uani d C
C(35) 1 0.6631(1) 0.63258(9) 0.7320(3) 0.0261(7) Uani d C
C(36) 1 0.6750(1) 0.6107(1) 0.8783(3) 0.0334(8) Uani d C
C(37) 1 0.7279(1) 0.77133(9) 0.3549(3) 0.0302(7) Uani d C
C(38) 1 0.7024(1) 0.79564(9) 0.2229(3) 0.0289(7) Uani d C
C(39) 1 0.6581(1) 0.7701(1) 0.1307(3) 0.0358(8) Uani d C
C(40) 1 0.6389(2) 0.7933(1) 0.0055(3) 0.046(1) Uani d C
C(41) 1 0.6621(2) 0.8416(1) -0.0261(3) 0.049(1) Uani d C
C(42) 1 0.7050(2) 0.8672(1) 0.0664(4) 0.048(1) Uani d C
C(43) 1 0.7259(1) 0.8443(1) 0.1915(3) 0.0393(9) Uani d C
C(44) 1 0.7731(1) 0.63459(9) 0.2794(3) 0.0280(7) Uani d C
C(45) 1 0.8405(1) 0.63789(9) 0.2009(3) 0.0272(7) Uani d C
C(46) 1 0.8448(1) 0.6138(1) 0.0703(3) 0.0314(8) Uani d C
C(47) 1 0.9056(2) 0.6164(1) -0.0087(3) 0.0383(9) Uani d C
C(48) 1 0.9630(2) 0.6425(1) 0.0433(3) 0.0419(9) Uani d C
C(49) 1 0.9591(2) 0.6661(1) 0.1727(3) 0.0428(9) Uani d C
C(50) 1 0.8977(1) 0.6642(1) 0.2512(3) 0.0328(8) Uani d C
C(51) 1 0.8105(2) 0.5031(1) 0.7368(5) 0.057(1) Uani d C
C(52) 1 0.5582(2) 0.6530(1) 0.9885(3) 0.049(1) Uani d C
H(1) 1 0.514(1) 0.7187(8) 0.714(2) 0.015(6) Uiso d H
H(2) 1 0.420(1) 0.6842(8) 0.625(2) 0.018(6) Uiso d H
H(3) 1 0.484(1) 0.6604(9) 0.375(3) 0.028(7) Uiso d H
H(4) 1 0.382(1) 0.7356(8) 0.417(2) 0.014(5) Uiso d H
H(5) 1 0.523(1) 0.7501(8) 0.362(2) 0.022(6) Uiso d H
H(9) 1 0.533(1) 0.543(1) 0.601(3) 0.043(8) Uiso d H
H(10) 1 0.575(2) 0.466(1) 0.682(4) 0.07(1) Uiso d H
H(11) 1 0.535(2) 0.432(1) 0.887(4) 0.09(1) Uiso d H
H(12) 1 0.444(2) 0.468(1) 1.016(4) 0.08(1) Uiso d H
H(13) 1 0.406(2) 0.546(1) 0.947(3) 0.06(1) Uiso d H
H(16) 1 0.401(2) 0.500(1) 0.223(4) 0.09(1) Uiso d H
H(17) 1 0.308(2) 0.449(2) 0.165(4) 0.10(1) Uiso d H
H(18) 1 0.195(2) 0.480(1) 0.188(4) 0.08(1) Uiso d H
H(19) 1 0.171(1) 0.561(1) 0.284(3) 0.044(8) Uiso d H
H(20) 1 0.265(2) 0.614(1) 0.341(4) 0.062(9) Uiso d H
H(31) 1 0.628(1) 0.7483(8) 0.654(2) 0.017(6) Uiso d H
H(32) 1 0.741(1) 0.7244(9) 0.574(3) 0.035(7) Uiso d H
H(33) 1 0.677(1) 0.6367(8) 0.443(3) 0.023(6) Uiso d H
H(34) 1 0.768(1) 0.6380(9) 0.688(3) 0.025(6) Uiso d H
H(35) 1 0.622(1) 0.6162(8) 0.692(2) 0.013(5) Uiso d H
H(39) 1 0.644(1) 0.737(1) 0.142(3) 0.038(8) Uiso d H
H(40) 1 0.615(1) 0.773(1) -0.059(3) 0.049(9) Uiso d H
H(41) 1 0.655(1) 0.856(1) -0.111(3) 0.038(7) Uiso d H
H(42) 1 0.719(1) 0.900(1) 0.046(3) 0.036(7) Uiso d H
H(43) 1 0.756(2) 0.861(1) 0.247(3) 0.050(9) Uiso d H
H(46) 1 0.806(1) 0.5971(8) 0.038(3) 0.024(6) Uiso d H
H(47) 1 0.908(1) 0.6028(9) -0.098(3) 0.032(7) Uiso d H
H(48) 1 1.010(1) 0.643(1) -0.007(3) 0.043(8) Uiso d H
H(49) 1 0.999(2) 0.682(1) 0.202(3) 0.046(8) Uiso d H
H(50) 1 0.895(1) 0.6797(9) 0.340(3) 0.032(7) Uiso d H
H(61) 1 0.432(1) 0.8324(9) 0.432(3) 0.033(7) Uiso d H
H(62) 1 0.447(1) 0.815(1) 0.275(3) 0.049(8) Uiso d H
H(211) 1 0.353(2) 0.691(1) -0.023(3) 0.06(1) Uiso d H
H(212) 1 0.397(2) 0.742(1) -0.040(4) 0.07(1) Uiso d H
H(213) 1 0.308(2) 0.736(1) -0.060(4) 0.07(1) Uiso d H
H(361) 1 0.694(1) 0.576(1) 0.873(3) 0.039(7) Uiso d H
H(362) 1 0.704(1) 0.6341(9) 0.934(3) 0.031(7) Uiso d H
H(511) 1 0.808(2) 0.525(1) 0.828(4) 0.06(1) Uiso d H
H(512) 1 0.845(2) 0.486(1) 0.726(4) 0.07(1) Uiso d H
H(513) 1 0.775(2) 0.482(1) 0.714(4) 0.07(1) Uiso d H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'IntTabC (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016
H H 'IntTabC (1992) Tables 4.2.6.8 and 6.1.1.4' 0.000 0.000
N N 'IntTabC (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.0033
O O 'IntTabC (1992) Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.0060
S S 'IntTabC (1992) Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.1234
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 6 -1
3 6 1
-3 3 2
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
O(4) S(1) O(8) 108.10(10) yes
O(4) S(1) O(9) 109.70(10) yes
O(4) S(1) C(21) 96.80(10) yes
O(8) S(1) O(9) 117.20(10) yes
O(8) S(1) C(21) 110.2(2) yes
O(9) S(1) C(21) 112.8(2) yes
C(6) S(2) C(22) 102.50(10) yes
C(2) O(2) C(7) 117.8(2) yes
C(3) O(3) C(14) 116.5(2) yes
S(1) O(4) C(4) 116.70(10) yes
C(1) O(5) C(5) 114.7(2) yes
O(1) C(1) O(5) 111.4(2) yes
O(1) C(1) C(2) 108.4(2) yes
O(5) C(1) C(2) 110.1(2) yes
O(2) C(2) C(1) 109.7(2) yes
O(2) C(2) C(3) 109.0(2) yes
C(1) C(2) C(3) 110.3(2) yes
O(3) C(3) C(2) 109.1(2) yes
O(3) C(3) C(4) 109.7(2) yes
C(2) C(3) C(4) 107.1(2) yes
O(4) C(4) C(3) 108.3(2) yes
O(4) C(4) C(5) 108.4(2) yes
C(3) C(4) C(5) 108.6(2) yes
O(5) C(5) C(4) 108.2(2) yes
O(5) C(5) C(6) 106.6(2) yes
C(4) C(5) C(6) 112.9(2) yes
S(2) C(6) C(5) 115.2(2) yes
O(2) C(7) O(7) 123.3(2) yes
O(2) C(7) C(8) 111.8(2) yes
O(7) C(7) C(8) 124.9(2) yes
C(7) C(8) C(9) 121.8(3) ?
C(7) C(8) C(13) 118.6(3) ?
C(9) C(8) C(13) 119.4(3) ?
C(8) C(9) C(10) 119.0(3) ?
C(9) C(10) C(11) 120.9(4) ?
C(10) C(11) C(12) 120.0(3) ?
C(11) C(12) C(13) 120.3(4) ?
C(8) C(13) C(12) 120.3(3) ?
O(3) C(14) O(14) 123.5(3) yes
O(3) C(14) C(15) 111.6(2) yes
O(14) C(14) C(15) 124.9(3) yes
C(14) C(15) C(16) 116.7(3) ?
C(14) C(15) C(20) 123.1(2) ?
C(16) C(15) C(20) 120.2(3) ?
C(15) C(16) C(17) 119.3(4) ?
C(16) C(17) C(18) 119.7(4) ?
C(17) C(18) C(19) 121.4(3) ?
C(18) C(19) C(20) 119.5(3) ?
C(15) C(20) C(19) 119.8(3) ?
S(2) C(22) N(1) 175.0(3) yes
C(1) O(1) C(31) 113.6(2) yes
O(34) S(3) O(38) 106.10(10) yes
O(34) S(3) O(39) 109.50(10) yes
O(34) S(3) C(51) 101.3(2) yes
O(38) S(3) O(39) 120.20(10) yes
O(38) S(3) C(51) 108.8(2) yes
O(39) S(3) C(51) 109.2(2) yes
C(36) S(4) C(52) 101.30(10) yes
C(32) O(32) C(37) 117.1(2) yes
C(33) O(33) C(44) 117.5(2) yes
S(3) O(34) C(34) 121.50(10) yes
C(31) O(35) C(35) 114.7(2) yes
O(1) C(31) O(35) 111.3(2) yes
O(1) C(31) C(32) 108.2(2) yes
O(35) C(31) C(32) 110.0(2) yes
O(32) C(32) C(31) 108.5(2) yes
O(32) C(32) C(33) 109.2(2) yes
C(31) C(32) C(33) 110.1(2) yes
O(33) C(33) C(32) 107.9(2) yes
O(33) C(33) C(34) 109.7(2) yes
C(32) C(33) C(34) 108.5(2) yes
O(34) C(34) C(33) 109.6(2) yes
O(34) C(34) C(35) 106.5(2) yes
C(33) C(34) C(35) 109.4(2) yes
O(35) C(35) C(34) 109.0(2) yes
O(35) C(35) C(36) 105.6(2) yes
C(34) C(35) C(36) 111.9(2) yes
S(4) C(36) C(35) 115.2(2) yes
O(32) C(37) O(37) 123.5(2) yes
O(32) C(37) C(38) 111.2(2) yes
O(37) C(37) C(38) 125.3(2) yes
C(37) C(38) C(39) 121.4(2) ?
C(37) C(38) C(43) 118.1(2) ?
C(39) C(38) C(43) 120.4(3) ?
C(38) C(39) C(40) 119.2(3) ?
C(39) C(40) C(41) 120.6(3) ?
C(40) C(41) C(42) 120.2(3) ?
C(41) C(42) C(43) 120.2(3) ?
C(38) C(43) C(42) 119.4(3) ?
O(33) C(44) O(44) 123.3(2) yes
O(33) C(44) C(45) 112.3(2) yes
O(44) C(44) C(45) 124.4(2) yes
C(44) C(45) C(46) 118.0(2) ?
C(44) C(45) C(50) 122.7(2) ?
C(46) C(45) C(50) 119.3(2) ?
C(45) C(46) C(47) 120.6(2) ?
C(46) C(47) C(48) 119.6(3) ?
C(47) C(48) C(49) 119.9(3) ?
C(48) C(49) C(50) 120.6(3) ?
C(45) C(50) C(49) 120.0(2) ?
S(4) C(52) N(2) 175.2(3) yes
O(1) C(1) H(1) 113.0(10) ?
O(5) C(1) H(1) 104.0(10) ?
C(2) C(1) H(1) 110.0(10) ?
O(2) C(2) H(2) 109(2) ?
C(1) C(2) H(2) 105(2) ?
C(3) C(2) H(2) 114(2) ?
O(3) C(3) H(3) 109(2) ?
C(2) C(3) H(3) 111(2) ?
C(4) C(3) H(3) 111(2) ?
O(4) C(4) H(4) 110.0(10) ?
C(3) C(4) H(4) 112.0(10) ?
C(5) C(4) H(4) 109.0(10) ?
O(5) C(5) H(5) 108.0(10) ?
C(4) C(5) H(5) 110.0(10) ?
C(6) C(5) H(5) 111.0(10) ?
S(2) C(6) H(61) 111.0(10) ?
S(2) C(6) H(62) 103(2) ?
C(5) C(6) H(61) 112.0(10) ?
C(5) C(6) H(62) 108(2) ?
H(61) C(6) H(62) 107(2) ?
C(8) C(9) H(9) 121(2) ?
C(10) C(9) H(9) 120(2) ?
C(9) C(10) H(10) 117(2) ?
C(11) C(10) H(10) 122(2) ?
C(10) C(11) H(11) 119(3) ?
C(12) C(11) H(11) 121(3) ?
C(11) C(12) H(12) 123(2) ?
C(13) C(12) H(12) 117(2) ?
C(8) C(13) H(13) 121(2) ?
C(12) C(13) H(13) 119(2) ?
C(15) C(16) H(16) 123(2) ?
C(17) C(16) H(16) 118(2) ?
C(16) C(17) H(17) 116(3) ?
C(18) C(17) H(17) 124(2) ?
C(17) C(18) H(18) 117(2) ?
C(19) C(18) H(18) 121(2) ?
C(18) C(19) H(19) 122(2) ?
C(20) C(19) H(19) 118(2) ?
C(15) C(20) H(20) 121(2) ?
C(19) C(20) H(20) 119(2) ?
S(1) C(21) H(211) 106(2) ?
S(1) C(21) H(212) 109(2) ?
S(1) C(21) H(213) 103(2) ?
H(211) C(21) H(212) 112(3) ?
H(211) C(21) H(213) 102(3) ?
H(212) C(21) H(213) 123(3) ?
O(1) C(31) H(31) 108.0(10) ?
O(35) C(31) H(31) 108.0(10) ?
C(32) C(31) H(31) 111.0(10) ?
O(32) C(32) H(32) 112(2) ?
C(31) C(32) H(32) 110(2) ?
C(33) C(32) H(32) 107.0(10) ?
O(33) C(33) H(33) 108.0(10) ?
C(32) C(33) H(33) 112.0(10) ?
C(34) C(33) H(33) 110.0(10) ?
O(34) C(34) H(34) 108.0(10) ?
C(33) C(34) H(34) 114.0(10) ?
C(35) C(34) H(34) 109.0(10) ?
O(35) C(35) H(35) 110.0(10) ?
C(34) C(35) H(35) 112.0(10) ?
C(36) C(35) H(35) 108.0(10) ?
S(4) C(36) H(361) 98(2) ?
S(4) C(36) H(362) 109.0(10) ?
C(35) C(36) H(361) 111(2) ?
C(35) C(36) H(362) 110(2) ?
H(361) C(36) H(362) 113(2) ?
C(38) C(39) H(39) 124(2) ?
C(40) C(39) H(39) 116(2) ?
C(39) C(40) H(40) 116(2) ?
C(41) C(40) H(40) 123(2) ?
C(40) C(41) H(41) 123(2) ?
C(42) C(41) H(41) 117(2) ?
C(41) C(42) H(42) 120(2) ?
C(43) C(42) H(42) 120(2) ?
C(38) C(43) H(43) 123(2) ?
C(42) C(43) H(43) 118(2) ?
C(45) C(46) H(46) 118(2) ?
C(47) C(46) H(46) 121(2) ?
C(46) C(47) H(47) 122(2) ?
C(48) C(47) H(47) 119(2) ?
C(47) C(48) H(48) 122(2) ?
C(49) C(48) H(48) 118(2) ?
C(48) C(49) H(49) 115(2) ?
C(50) C(49) H(49) 124(2) ?
C(45) C(50) H(50) 119(2) ?
C(49) C(50) H(50) 121(2) ?
S(3) C(51) H(511) 106(2) ?
S(3) C(51) H(512) 106(3) ?
S(3) C(51) H(513) 103(2) ?
H(511) C(51) H(512) 117(3) ?
H(511) C(51) H(513) 120(3) ?
H(512) C(51) H(513) 104(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) O(4) 1.599(2) yes
S(1) O(8) 1.427(2) yes
S(1) O(9) 1.415(2) yes
S(1) C(21) 1.746(3) yes
S(2) C(6) 1.817(3) yes
S(2) C(22) 1.685(3) yes
O(1) C(1) 1.416(3) yes
O(2) C(2) 1.438(3) yes
O(2) C(7) 1.352(3) yes
O(3) C(3) 1.438(3) yes
O(3) C(14) 1.351(3) yes
O(4) C(4) 1.447(3) yes
O(5) C(1) 1.417(3) yes
O(5) C(5) 1.437(3) yes
O(7) C(7) 1.197(3) yes
O(14) C(14) 1.202(3) yes
N(1) C(22) 1.143(4) yes
C(1) C(2) 1.516(3) yes
C(2) C(3) 1.517(4) yes
C(3) C(4) 1.516(3) yes
C(4) C(5) 1.529(3) yes
C(5) C(6) 1.521(3) yes
C(7) C(8) 1.478(3) yes
C(8) C(9) 1.386(4) ?
C(8) C(13) 1.386(4) ?
C(9) C(10) 1.391(4) ?
C(10) C(11) 1.369(6) ?
C(11) C(12) 1.359(5) ?
C(12) C(13) 1.382(4) ?
C(14) C(15) 1.488(4) yes
C(15) C(16) 1.386(4) ?
C(15) C(20) 1.378(4) ?
C(16) C(17) 1.411(5) ?
C(17) C(18) 1.356(5) ?
C(18) C(19) 1.375(5) ?
C(19) C(20) 1.399(4) ?
S(3) O(34) 1.594(2) yes
S(3) O(38) 1.417(2) yes
S(3) O(39) 1.426(2) yes
S(3) C(51) 1.750(4) yes
S(4) C(36) 1.819(3) yes
S(4) C(52) 1.671(4) yes
O(1) C(31) 1.420(3) yes
O(32) C(32) 1.431(3) yes
O(32) C(37) 1.359(3) yes
O(33) C(33) 1.445(3) yes
O(33) C(44) 1.363(3) yes
O(34) C(34) 1.457(3) yes
O(35) C(31) 1.409(3) yes
O(35) C(35) 1.438(3) yes
O(37) C(37) 1.201(3) yes
O(44) C(44) 1.198(3) yes
N(2) C(52) 1.160(4) yes
C(31) C(32) 1.526(3) yes
C(32) C(33) 1.526(3) yes
C(33) C(34) 1.523(3) yes
C(34) C(35) 1.538(3) yes
C(35) C(36) 1.519(3) yes
C(37) C(38) 1.487(3) yes
C(38) C(39) 1.390(4) ?
C(38) C(43) 1.387(4) ?
C(39) C(40) 1.384(4) ?
C(40) C(41) 1.376(4) ?
C(41) C(42) 1.376(5) ?
C(42) C(43) 1.389(4) ?
C(44) C(45) 1.487(3) yes
C(45) C(46) 1.394(3) ?
C(45) C(50) 1.377(3) ?
C(46) C(47) 1.382(4) ?
C(47) C(48) 1.382(4) ?
C(48) C(49) 1.378(4) ?
C(49) C(50) 1.386(4) ?
C(1) H(1) 0.98(2) ?
C(2) H(2) 0.85(2) ?
C(3) H(3) 0.92(2) ?
C(4) H(4) 0.93(2) ?
C(5) H(5) 0.91(2) ?
C(6) H(61) 1.03(3) ?
C(6) H(62) 0.93(3) ?
C(9) H(9) 1.00(3) ?
C(10) H(10) 0.93(3) ?
C(11) H(11) 0.85(3) ?
C(12) H(12) 0.96(3) ?
C(13) H(13) 0.93(3) ?
C(16) H(16) 0.97(4) ?
C(17) H(17) 0.95(4) ?
C(18) H(18) 0.90(3) ?
C(19) H(19) 0.96(3) ?
C(20) H(20) 0.99(3) ?
C(21) H(211) 0.96(3) ?
C(21) H(212) 0.96(3) ?
C(21) H(213) 1.00(3) ?
C(31) H(31) 0.96(2) ?
C(32) H(32) 0.98(3) ?
C(33) H(33) 1.01(2) ?
C(34) H(34) 0.95(2) ?
C(35) H(35) 0.97(2) ?
C(36) H(361) 0.97(3) ?
C(36) H(362) 0.98(3) ?
C(39) H(39) 0.92(3) ?
C(40) H(40) 0.93(3) ?
C(41) H(41) 0.91(3) ?
C(42) H(42) 0.94(3) ?
C(43) H(43) 0.90(3) ?
C(46) H(46) 0.91(2) ?
C(47) H(47) 0.93(3) ?
C(48) H(48) 1.02(3) ?
C(49) H(49) 0.92(3) ?
C(50) H(50) 0.94(3) ?
C(51) H(511) 1.04(3) ?
C(51) H(512) 0.82(4) ?
C(51) H(513) 0.90(4) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(5) C(1) C(2) C(3) 56.1(3) yes
O(5) C(5) C(4) C(3) -60.7(2) yes
C(1) O(5) C(5) C(4) 59.9(2) yes
C(1) C(2) C(3) C(4) -58.8(2) yes
C(2) C(1) O(5) C(5) -57.6(2) yes
C(2) C(3) C(4) C(5) 61.1(2) yes
O(1) C(1) O(5) C(5) 62.8(2) yes
O(1) C(1) C(2) O(2) 54.1(2) yes
O(1) C(1) C(2) C(3) -66.0(2) yes
O(2) C(2) C(3) O(3) 62.1(2) yes
O(2) C(2) C(3) C(4) -179.2(2) yes
O(2) C(7) C(8) C(9) -9.6(4) yes
O(3) C(3) C(4) O(4) -63.0(2) yes
O(3) C(3) C(4) C(5) 179.4(2) yes
O(3) C(14) C(15) C(16) -171.4(3) yes
O(4) C(4) C(5) O(5) -178.2(2) yes
O(4) C(4) C(5) C(6) 63.9(3) yes
O(5) C(1) O(1) C(31) 84.4(2) yes
C(2) C(1) O(1) C(31) -154.3(2) yes
C(1) O(5) C(5) C(6) -178.4(2) yes
C(1) C(2) O(2) C(7) 116.7(2) yes
C(2) O(2) C(7) C(8) 177.8(2) yes
C(2) C(3) O(3) C(14) -113.1(2) yes
C(3) O(3) C(14) C(15) -176.5(2) yes
C(4) O(4) S(1) C(21) -176.3(2) yes
S(1) O(4) C(4) C(3) 120.9(2) yes
S(1) O(4) C(4) C(5) -121.4(2) yes
S(2) C(6) C(5) O(5) 83.2(2) yes
S(2) C(6) C(5) C(4) -158.1(2) yes
O(2) C(2) C(1) O(5) 176.2(2) ?
O(2) C(7) C(8) C(13) 165.5(2) ?
O(3) C(3) C(2) C(1) -177.4(2) ?
O(3) C(14) C(15) C(20) 10.4(4) ?
O(4) C(4) C(3) C(2) 178.7(2) ?
O(7) C(7) O(2) C(2) -3.5(4) ?
O(7) C(7) C(8) C(9) 171.8(3) ?
O(7) C(7) C(8) C(13) -13.1(4) ?
O(8) S(1) O(4) C(4) 69.8(2) ?
O(9) S(1) O(4) C(4) -59.1(2) ?
O(14) C(14) O(3) C(3) 4.3(5) ?
O(14) C(14) C(15) C(16) 7.8(5) ?
O(14) C(14) C(15) C(20) -170.4(4) ?
N(1) C(22) S(2) C(6) 164(3) ?
C(3) C(2) O(2) C(7) -122.5(2) ?
C(3) C(4) C(5) C(6) -178.5(2) ?
C(4) C(3) O(3) C(14) 129.9(2) ?
C(5) C(6) S(2) C(22) -57.0(2) ?
C(7) C(8) C(9) C(10) 174.3(3) ?
C(7) C(8) C(13) C(12) -174.9(3) ?
C(8) C(9) C(10) C(11) -1.0(5) ?
C(8) C(13) C(12) C(11) 1.8(5) ?
C(9) C(8) C(13) C(12) 0.3(4) ?
C(9) C(10) C(11) C(12) 3.0(6) ?
C(10) C(9) C(8) C(13) -0.7(4) ?
C(10) C(11) C(12) C(13) -3.5(6) ?
C(14) C(15) C(16) C(17) -175.9(4) ?
C(14) C(15) C(20) C(19) 176.6(3) ?
C(15) C(16) C(17) C(18) -2.1(7) ?
C(15) C(20) C(19) C(18) 0.4(6) ?
C(16) C(15) C(20) C(19) -1.5(5) ?
C(16) C(17) C(18) C(19) 1.1(7) ?
C(17) C(16) C(15) C(20) 2.3(6) ?
C(17) C(18) C(19) C(20) -0.2(7) ?
O(35) C(31) C(32) C(33) 56.5(2) yes
O(35) C(35) C(34) C(33) -57.7(2) yes
C(31) O(35) C(35) C(34) 60.1(2) yes
C(31) C(32) C(33) C(34) -56.6(2) yes
C(32) C(31) O(35) C(35) -59.5(2) yes
C(32) C(33) C(34) C(35) 57.3(2) yes
O(1) C(31) O(35) C(35) 60.4(2) yes
O(1) C(31) C(32) O(32) 54.2(2) yes
O(1) C(31) C(32) C(33) -65.2(2) yes
O(32) C(32) C(33) O(33) 65.6(2) yes
O(32) C(32) C(33) C(34) -175.6(2) yes
O(32) C(37) C(38) C(39) -26.1(3) yes
O(33) C(33) C(34) O(34) -68.7(2) yes
O(33) C(33) C(34) C(35) 175.0(2) yes
O(33) C(44) C(45) C(46) 169.9(2) yes
O(34) C(34) C(35) O(35) -176.0(2) yes
O(34) C(34) C(35) C(36) 67.6(3) yes
O(35) C(31) O(1) C(1) 81.3(2) yes
C(32) C(31) O(1) C(1) -157.7(2) yes
C(31) O(35) C(35) C(36) -179.6(2) yes
C(31) C(32) O(32) C(37) 126.7(2) yes
C(32) O(32) C(37) C(38) -178.1(2) yes
C(32) C(33) O(33) C(44) -114.3(2) yes
C(33) O(33) C(44) C(45) 176.2(2) yes
C(34) O(34) S(3) C(51) 119.2(2) yes
S(3) O(34) C(34) C(33) 96.2(2) yes
S(3) O(34) C(34) C(35) -145.7(2) yes
S(4) C(36) C(35) O(35) 82.0(2) yes
S(4) C(36) C(35) C(34) -159.6(2) yes
O(32) C(32) C(31) O(35) 176.0(2) ?
O(32) C(37) C(38) C(43) 155.9(2) ?
O(33) C(33) C(32) C(31) -175.3(2) ?
O(33) C(44) C(45) C(50) -11.1(3) ?
O(34) C(34) C(33) C(32) 173.7(2) ?
O(37) C(37) O(32) C(32) 2.9(4) ?
O(37) C(37) C(38) C(39) 152.9(3) ?
O(37) C(37) C(38) C(43) -25.0(4) ?
O(38) S(3) O(34) C(34) -127.3(2) ?
O(39) S(3) O(34) C(34) 3.8(2) ?
O(44) C(44) O(33) C(33) -4.9(4) ?
O(44) C(44) C(45) C(46) -9.0(4) ?
O(44) C(44) C(45) C(50) 170.0(3) ?
N(2) C(52) S(4) C(36) 144(4) ?
C(33) C(32) O(32) C(37) -113.3(2) ?
C(33) C(34) C(35) C(36) -174.1(2) ?
C(34) C(33) O(33) C(44) 127.7(2) ?
C(35) C(36) S(4) C(52) -61.3(2) ?
C(37) C(38) C(39) C(40) -176.5(2) ?
C(37) C(38) C(43) C(42) 177.7(2) ?
C(38) C(39) C(40) C(41) -1.5(4) ?
C(38) C(43) C(42) C(41) -0.7(4) ?
C(39) C(38) C(43) C(42) -0.4(4) ?
C(39) C(40) C(41) C(42) 0.4(5) ?
C(40) C(39) C(38) C(43) 1.4(4) ?
C(40) C(41) C(42) C(43) 0.7(5) ?
C(44) C(45) C(46) C(47) 178.8(2) ?
C(44) C(45) C(50) C(49) -179.7(3) ?
C(45) C(46) C(47) C(48) 0.8(4) ?
C(45) C(50) C(49) C(48) 1.1(4) ?
C(46) C(45) C(50) C(49) -0.7(4) ?
C(46) C(47) C(48) C(49) -0.5(4) ?
C(47) C(46) C(45) C(50) -0.3(4) ?
C(47) C(48) C(49) C(50) -0.5(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21187365
2 PubChem 101920856
