#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/38/7203854.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203854
loop_
_publ_author_name
'Sofia Candeloro De Sanctis'
'Angelo A. D'Archivio'
'Luciano Galantini'
'Enrico Gavuzzo'
'Edoardo Giglio'
_publ_section_title
;
 On the role of hydronium ions in the protonated micellar aggregates of
 bile salts
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              403
_journal_page_last               407
_journal_paper_doi               10.1039/a902558h
_journal_year                    2000
_chemical_formula_sum            'C26 H49 N O8 S'
_chemical_formula_weight         535.74
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.18(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   9.659(3)
_cell_length_b                   8.334(2)
_cell_length_c                   17.308(5)
_cell_measurement_radiation      MoK\a
_cell_measurement_temperature    293
_cell_measurement_wavelength     0.71069
_cell_volume                     1393.0(7)
_computing_structure_refinement  'SIR-CAOS(Camalli al.,User Guide,1986)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_exptl_absorpt_coefficient_mu    0.167
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             584
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    'H atoms refined independently'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         2773
_refine_ls_R_factor_obs          0.036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     W=(Sin(Theta)/Lambda)^P(2)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_observed          2773
_reflns_number_total             5377
_reflns_observed_criterion       ' F >8.0 sigma(F)'
_cod_data_source_file            a902558h.txt
_cod_data_source_block           HTUDC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed to
'Uani' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (49 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'W=(Sin(Theta)/Lambda)^P(2)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'W=(Sin(Theta)/Lambda)^P(2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1393.0(6)
_cod_original_sg_symbol_H-M      p21
_cod_original_formula_sum        H49C26N1O8S1
_cod_database_code               7203854
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
S(31) 1.1708(1) 0.8258(3) -0.51251(4) 1.000 0.0356(2) Uani
C(1) 0.8378(4) 1.0318(5) 0.2614(2) 1.000 0.039(1) Uani
C(2) 0.6969(4) 1.0410(5) 0.2982(2) 1.000 0.040(1) Uani
C(3) 0.6787(3) 0.8990(5) 0.3516(2) 1.000 0.037(1) Uani
C(4) 0.6914(3) 0.7425(5) 0.3073(2) 1.000 0.035(1) Uani
C(5) 0.8309(3) 0.7294(5) 0.2661(2) 1.000 0.034(1) Uani
C(6) 0.8406(4) 0.5725(5) 0.2218(2) 1.000 0.039(1) Uani
C(7) 0.7540(4) 0.5711(4) 0.1470(2) 1.000 0.034(1) Uani
C(8) 0.7903(3) 0.7092(4) 0.0936(2) 1.000 0.028(1) Uani
C(9) 0.7708(3) 0.8691(4) 0.1388(2) 1.000 0.028(1) Uani
C(10) 0.8629(3) 0.8758(5) 0.2143(2) 1.000 0.033(1) Uani
C(11) 0.7884(5) 1.0176(5) 0.0890(2) 1.000 0.043(1) Uani
C(12) 0.7076(4) 1.0116(5) 0.0110(2) 1.000 0.038(1) Uani
C(13) 0.7408(3) 0.8606(4) -0.0341(2) 1.000 0.028(1) Uani
C(14) 0.7050(3) 0.7161(4) 0.0183(2) 1.000 0.027(1) Uani
C(15) 0.7090(4) 0.5719(5) -0.0373(2) 1.000 0.040(1) Uani
C(16) 0.6551(4) 0.6400(5) -0.1153(2) 1.000 0.040(1) Uani
C(17) 0.6466(3) 0.8259(5) -0.1062(2) 1.000 0.030(1) Uani
C(18) 0.8940(3) 0.8580(6) -0.0578(2) 1.000 0.043(1) Uani
C(19) 1.0185(3) 0.8752(7) 0.1943(2) 1.000 0.052(1) Uani
C(20) 0.6775(3) 0.9145(5) -0.1823(2) 1.000 0.035(1) Uani
C(21) 0.6699(5) 1.0974(6) -0.1747(2) 1.000 0.052(1) Uani
C(22) 0.5804(3) 0.8562(5) -0.2477(2) 1.000 0.039(1) Uani
C(23) 0.6252(4) 0.9077(6) -0.3290(2) 1.000 0.044(1) Uani
C(24) 0.7677(3) 0.8465(5) -0.3465(2) 1.000 0.038(1) Uani
O(25) 0.5472(3) 0.9118(4) 0.3885(1) 1.000 0.048(1) Uani
O(26) 0.7680(4) 0.4153(4) 0.1120(2) 1.000 0.051(1) Uani
O(27) 0.8048(3) 0.7048(4) -0.3350(2) 1.000 0.051(1) Uani
N(28) 0.8566(3) 0.9507(4) -0.3746(2) 1.000 0.043(1) Uani
C(29) 0.9957(4) 0.9064(5) -0.3974(2) 1.000 0.042(1) Uani
C(30) 0.9985(3) 0.8576(5) -0.4826(2) 1.000 0.036(1) Uani
O(32) 1.1576(3) 0.7874(4) -0.5956(1) 1.000 0.044(1) Uani
O(33) 1.2435(3) 0.9749(5) -0.4996(2) 1.000 0.059(1) Uani
O(34) 1.2237(4) 0.6889(5) -0.4695(2) 1.000 0.060(1) Uani
O(1) 1.5298(4) 0.6865(6) -0.5046(3) 1.000 0.089(2) Uani
O(2) 1.3204(3) 0.9537(4) -0.6829(1) 1.000 0.041(1) Uani
H(11) 1.4736(4) 0.6732(6) -0.4863(3) 1.000 0.035 Uiso
H(12) 1.5448(4) 0.6025(6) -0.5174(3) 1.000 0.035 Uiso
H(21) 1.4028(3) 0.9510(4) -0.6552(1) 1.000 0.035 Uiso
H(22) 1.2606(3) 0.9010(4) -0.6543(1) 1.000 0.035 Uiso
H(23) 1.2884(3) 1.0503(4) -0.6787(1) 1.000 0.035 Uiso
H(37) 0.8921(3) 0.6936(4) 0.0802(2) 1.000 0.035 Uiso
H(38) 0.6015(3) 0.7278(4) 0.0306(2) 1.000 0.035 Uiso
H(39) 0.6680(3) 0.8622(4) 0.1549(2) 1.000 0.035 Uiso
H(40) 0.8984(3) 0.7329(5) 0.3092(2) 1.000 0.035 Uiso
H(43) 0.7481(3) 0.9075(5) 0.3945(2) 1.000 0.035 Uiso
H(46) 1.0459(3) 0.7871(7) 0.1573(2) 1.000 0.035 Uiso
H(47) 0.8060(4) 0.5354(5) -0.0409(2) 1.000 0.035 Uiso
H(49) 0.6224(4) 1.0364(5) 0.2614(2) 1.000 0.035 Uiso
H(51) 0.6139(3) 0.7355(5) 0.2681(2) 1.000 0.035 Uiso
H(52) 0.9566(3) 0.9398(5) -0.5158(2) 1.000 0.035 Uiso
H(53) 1.0290(4) 0.8164(5) -0.3659(2) 1.000 0.035 Uiso
H(54) 0.6881(4) 1.1363(5) 0.3276(2) 1.000 0.035 Uiso
H(55) 0.6540(4) 0.5789(4) 0.1578(2) 1.000 0.035 Uiso
H(57) 0.9504(3) 0.7561(5) -0.4951(2) 1.000 0.035 Uiso
H(58) 0.9163(3) 0.7613(6) -0.0925(2) 1.000 0.035 Uiso
H(59) 0.9106(4) 1.0333(5) 0.3006(2) 1.000 0.035 Uiso
H(60) 0.7336(5) 1.1412(6) -0.1405(2) 1.000 0.035 Uiso
H(61) 0.6850(3) 0.6510(5) 0.3367(2) 1.000 0.035 Uiso
H(62) 0.5757(3) 0.7357(5) -0.2444(2) 1.000 0.035 Uiso
H(63) 0.8338(3) 1.0499(4) -0.3905(2) 1.000 0.035 Uiso
H(64) 0.8519(4) 1.1226(5) 0.2295(2) 1.000 0.035 Uiso
H(65) 0.8201(4) 0.4851(5) 0.2498(2) 1.000 0.035 Uiso
H(66) 0.5606(4) 0.8636(6) -0.3645(2) 1.000 0.035 Uiso
H(68) 0.9559(3) 0.8553(6) -0.0161(2) 1.000 0.035 Uiso
H(69) 0.5669(4) 0.5906(5) -0.1208(2) 1.000 0.035 Uiso
H(70) 0.4908(3) 0.8987(5) -0.2389(2) 1.000 0.035 Uiso
H(71) 0.7239(4) 1.1151(5) -0.0154(2) 1.000 0.035 Uiso
H(73) 0.8919(5) 1.0351(5) 0.0776(2) 1.000 0.035 Uiso
H(74) 0.6175(4) 1.0332(6) -0.3365(2) 1.000 0.035 Uiso
H(75) 0.6655(4) 0.4824(5) -0.0164(2) 1.000 0.035 Uiso
H(76) 1.0553(4) 1.0064(5) -0.3920(2) 1.000 0.035 Uiso
H(77) 0.9143(3) 0.9537(6) -0.0850(2) 1.000 0.035 Uiso
H(78) 0.6059(4) 1.0286(5) 0.0211(2) 1.000 0.035 Uiso
H(79) 0.5421(3) 0.8417(4) 0.4208(1) 1.000 0.035 Uiso
H(80) 0.5786(5) 1.1315(6) -0.1519(2) 1.000 0.035 Uiso
H(81) 0.7685(3) 0.8902(5) -0.1976(2) 1.000 0.035 Uiso
H(82) 0.7090(4) 0.6106(5) -0.1548(2) 1.000 0.035 Uiso
H(83) 0.7649(5) 1.1125(5) 0.1155(2) 1.000 0.035 Uiso
H(84) 0.6637(5) 1.1419(6) -0.2185(2) 1.000 0.035 Uiso
H(87) 1.0696(3) 0.8650(7) 0.2337(2) 1.000 0.035 Uiso
H(88) 1.0486(3) 0.9714(7) 0.1643(2) 1.000 0.035 Uiso
H(89) 0.8430(4) 0.4035(4) 0.0976(2) 1.000 0.035 Uiso
H(90) 0.5502(3) 0.8550(5) -0.0933(2) 1.000 0.035 Uiso
H(91) 0.9370(4) 0.5598(5) 0.2080(2) 1.000 0.035 Uiso
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'h ' 98 'Hydrogen    ' 0.0000 0.0000 ' Int. Tab. IV,1974 '
'c ' 52 'Carbon      ' 0.0020 0.0020 ' Int. Tab. IV,1974 '
'n ' 2 'Nitrogen    ' 0.0040 0.0030 ' Int. Tab. IV,1974 '
'o ' 16 'Oxygen      ' 0.0080 0.0060 ' Int. Tab. IV,1974 '
's ' 2 'Sulphur     ' 0.1100 0.1240 ' Int. Tab. IV,1974 '
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(34) S(31) C(30) 106.9(2) . . . yes
O(32) S(31) C(30) 104.7(2) . . . yes
O(32) S(31) O(34) 110.7(2) . . . yes
O(33) S(31) C(30) 106.4(2) . . . yes
O(33) S(31) O(34) 115.7(2) . . . yes
O(33) S(31) O(32) 111.7(2) . . . yes
C(10) C(1) C(2) 114.4(3) . . . yes
H(59) C(1) C(2) 110.5(4) . . . yes
H(59) C(1) C(10) 105.0(4) . . . yes
H(64) C(1) C(2) 110.2(4) . . . yes
H(64) C(1) C(10) 109.6(4) . . . yes
H(64) C(1) H(59) 106.7(5) . . . yes
H(49) C(2) C(3) 106.3(4) . . . yes
H(54) C(2) C(3) 108.4(4) . . . yes
H(54) C(2) H(49) 108.5(5) . . . yes
C(1) C(2) C(3) 109.5(3) . . . yes
C(1) C(2) H(49) 112.9(4) . . . yes
C(1) C(2) H(54) 111.0(4) . . . yes
O(25) C(3) C(4) 111.7(3) . . . yes
C(2) C(3) C(4) 110.6(3) . . . yes
C(2) C(3) O(25) 109.2(3) . . . yes
H(43) C(3) C(4) 112.2(4) . . . yes
H(43) C(3) O(25) 104.6(3) . . . yes
H(43) C(3) C(2) 108.4(4) . . . yes
C(5) C(4) H(61) 105.5(4) . . . yes
C(3) C(4) H(61) 115.2(4) . . . yes
C(3) C(4) C(5) 112.0(3) . . . yes
H(51) C(4) H(61) 105.6(5) . . . yes
H(51) C(4) C(5) 109.3(3) . . . yes
H(51) C(4) C(3) 108.9(4) . . . yes
C(6) C(5) C(4) 111.0(3) . . . yes
H(40) C(5) C(4) 102.7(3) . . . yes
H(40) C(5) C(6) 111.2(4) . . . yes
C(10) C(5) C(4) 113.6(3) . . . yes
C(10) C(5) C(6) 111.7(3) . . . yes
C(10) C(5) H(40) 106.2(4) . . . yes
H(65) C(6) H(91) 105.5(5) . . . yes
C(7) C(6) H(91) 107.6(4) . . . yes
C(7) C(6) H(65) 109.1(4) . . . yes
C(5) C(6) H(91) 106.6(4) . . . yes
C(5) C(6) H(65) 114.1(4) . . . yes
C(5) C(6) C(7) 113.3(3) . . . yes
C(6) C(7) C(8) 112.3(3) . . . yes
O(26) C(7) C(8) 113.7(3) . . . yes
O(26) C(7) C(6) 108.0(3) . . . yes
H(55) C(7) C(8) 107.6(4) . . . yes
H(55) C(7) C(6) 111.1(4) . . . yes
H(55) C(7) O(26) 103.9(4) . . . yes
C(7) C(8) C(14) 114.8(3) . . . yes
H(37) C(8) C(14) 108.4(3) . . . yes
H(37) C(8) C(7) 106.1(3) . . . yes
C(9) C(8) C(14) 109.1(3) . . . yes
C(9) C(8) C(7) 108.1(2) . . . yes
C(9) C(8) H(37) 110.4(3) . . . yes
C(11) C(9) H(39) 108.4(3) . . . yes
C(8) C(9) H(39) 102.3(3) . . . yes
C(8) C(9) C(11) 113.3(3) . . . yes
C(10) C(9) H(39) 107.9(3) . . . yes
C(10) C(9) C(11) 112.1(3) . . . yes
C(10) C(9) C(8) 112.1(3) . . . yes
C(5) C(10) C(19) 109.4(3) . . . yes
C(9) C(10) C(19) 110.5(3) . . . yes
C(9) C(10) C(5) 109.8(3) . . . yes
C(1) C(10) C(19) 106.4(3) . . . yes
C(1) C(10) C(5) 108.6(3) . . . yes
C(1) C(10) C(9) 112.0(3) . . . yes
C(12) C(11) H(73) 108.2(4) . . . yes
C(9) C(11) H(73) 110.1(4) . . . yes
C(9) C(11) C(12) 114.1(3) . . . yes
H(83) C(11) H(73) 102.6(5) . . . yes
H(83) C(11) C(12) 109.3(5) . . . yes
H(83) C(11) C(9) 112.0(4) . . . yes
H(78) C(12) H(71) 97.0(5) . . . yes
C(13) C(12) H(71) 116.5(4) . . . yes
C(13) C(12) H(78) 114.9(4) . . . yes
C(11) C(12) H(71) 107.0(4) . . . yes
C(11) C(12) H(78) 108.6(4) . . . yes
C(11) C(12) C(13) 111.6(3) . . . yes
C(17) C(13) C(12) 116.1(3) . . . yes
C(18) C(13) C(12) 111.2(3) . . . yes
C(18) C(13) C(17) 109.4(2) . . . yes
C(14) C(13) C(12) 106.9(2) . . . yes
C(14) C(13) C(17) 101.0(2) . . . yes
C(14) C(13) C(18) 111.8(3) . . . yes
C(13) C(14) H(38) 106.0(3) . . . yes
C(8) C(14) H(38) 109.7(3) . . . yes
C(8) C(14) C(13) 113.9(3) . . . yes
C(15) C(14) H(38) 103.8(3) . . . yes
C(15) C(14) C(13) 103.4(2) . . . yes
C(15) C(14) C(8) 118.9(3) . . . yes
H(75) C(15) C(14) 111.3(4) . . . yes
H(47) C(15) C(14) 108.4(4) . . . yes
H(47) C(15) H(75) 102.3(5) . . . yes
C(16) C(15) C(14) 104.3(3) . . . yes
C(16) C(15) H(75) 119.1(4) . . . yes
C(16) C(15) H(47) 111.1(4) . . . yes
H(69) C(16) C(17) 113.1(4) . . . yes
H(82) C(16) C(17) 112.3(4) . . . yes
H(82) C(16) H(69) 109.7(5) . . . yes
C(15) C(16) C(17) 107.1(3) . . . yes
C(15) C(16) H(69) 102.3(4) . . . yes
C(15) C(16) H(82) 112.0(4) . . . yes
C(13) C(17) C(16) 103.6(3) . . . yes
H(90) C(17) C(16) 108.5(4) . . . yes
H(90) C(17) C(13) 108.2(3) . . . yes
C(20) C(17) C(16) 112.1(3) . . . yes
C(20) C(17) C(13) 118.4(3) . . . yes
C(20) C(17) H(90) 105.8(3) . . . yes
H(77) C(18) H(68) 105.7(5) . . . yes
H(58) C(18) H(68) 107.2(5) . . . yes
H(58) C(18) H(77) 108.7(4) . . . yes
C(13) C(18) H(68) 113.5(4) . . . yes
C(13) C(18) H(77) 109.2(4) . . . yes
C(13) C(18) H(58) 112.2(4) . . . yes
H(87) C(19) H(88) 109.3(6) . . . yes
C(10) C(19) H(88) 114.0(4) . . . yes
C(10) C(19) H(87) 112.2(4) . . . yes
H(46) C(19) H(88) 99.7(5) . . . yes
H(46) C(19) H(87) 106.5(6) . . . yes
H(46) C(19) C(10) 114.3(4) . . . yes
C(21) C(20) C(22) 110.4(3) . . . yes
C(17) C(20) C(22) 110.6(3) . . . yes
C(17) C(20) C(21) 113.0(3) . . . yes
H(81) C(20) C(22) 106.5(3) . . . yes
H(81) C(20) C(21) 106.5(4) . . . yes
H(81) C(20) C(17) 109.5(4) . . . yes
H(60) C(21) H(84) 116.0(7) . . . yes
C(20) C(21) H(84) 111.2(5) . . . yes
C(20) C(21) H(60) 114.6(5) . . . yes
H(80) C(21) H(84) 100.3(6) . . . yes
H(80) C(21) H(60) 102.4(6) . . . yes
H(80) C(21) C(20) 110.9(5) . . . yes
H(70) C(22) H(62) 108.7(5) . . . yes
C(23) C(22) H(62) 110.0(4) . . . yes
C(23) C(22) H(70) 108.4(4) . . . yes
C(20) C(22) H(62) 107.6(3) . . . yes
C(20) C(22) H(70) 108.0(4) . . . yes
C(20) C(22) C(23) 113.9(3) . . . yes
C(22) C(23) C(24) 111.4(3) . . . yes
H(74) C(23) C(24) 112.0(4) . . . yes
H(74) C(23) C(22) 111.5(4) . . . yes
H(66) C(23) C(24) 109.4(4) . . . yes
H(66) C(23) C(22) 107.0(4) . . . yes
H(66) C(23) H(74) 105.2(5) . . . yes
C(23) C(24) N(28) 117.1(4) . . . yes
O(27) C(24) N(28) 119.6(3) . . . yes
O(27) C(24) C(23) 123.3(3) . . . yes
H(79) O(25) C(3) 108.6(4) . . . yes
C(7) O(26) H(89) 110.2(4) . . . yes
C(29) N(28) C(24) 122.9(3) . . . yes
H(63) N(28) C(24) 124.2(4) . . . yes
H(63) N(28) C(29) 111.8(4) . . . yes
H(76) C(29) H(53) 113.5(5) . . . yes
C(30) C(29) H(53) 108.8(4) . . . yes
C(30) C(29) H(76) 106.5(4) . . . yes
N(28) C(29) H(53) 109.7(4) . . . yes
N(28) C(29) H(76) 107.0(4) . . . yes
N(28) C(29) C(30) 111.3(3) . . . yes
S(31) C(30) H(52) 108.3(3) . . . yes
H(57) C(30) H(52) 106.6(4) . . . yes
H(57) C(30) S(31) 104.4(3) . . . yes
C(29) C(30) H(52) 111.4(4) . . . yes
C(29) C(30) S(31) 110.8(2) . . . yes
C(29) C(30) H(57) 114.9(3) . . . yes
H(11) O(1) H(12) 99.0(8) . . . yes
H(21) O(2) H(22) 105.3(4) . . . yes
H(23) O(2) H(22) 100.2(4) . . . yes
H(23) O(2) H(21) 106.6(4) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(31) C(30) 1.773(3) . . yes
S(31) O(32) 1.477(3) . . yes
S(31) O(33) 1.443(5) . . yes
S(31) O(34) 1.450(5) . . yes
C(1) C(2) 1.517(5) . . yes
C(1) C(10) 1.556(5) . . yes
C(1) H(59) 0.968(5) . . yes
C(1) H(64) 0.947(6) . . yes
C(2) C(3) 1.514(5) . . yes
C(2) H(49) 0.952(5) . . yes
C(2) H(54) 0.947(5) . . yes
C(3) C(4) 1.519(5) . . yes
C(3) O(25) 1.437(4) . . yes
C(3) H(43) 0.992(4) . . yes
C(4) C(5) 1.541(5) . . yes
C(4) H(51) 1.002(5) . . yes
C(4) H(61) 0.919(5) . . yes
C(5) C(6) 1.520(6) . . yes
C(5) C(10) 1.549(5) . . yes
C(5) H(40) 0.981(5) . . yes
C(6) C(7) 1.527(5) . . yes
C(6) H(65) 0.899(6) . . yes
C(6) H(91) 0.971(5) . . yes
C(7) C(8) 1.522(5) . . yes
C(7) O(26) 1.440(5) . . yes
C(7) H(55) 0.989(5) . . yes
C(8) C(9) 1.558(5) . . yes
C(8) C(14) 1.529(4) . . yes
C(8) H(37) 1.023(4) . . yes
C(9) C(10) 1.566(4) . . yes
C(9) C(11) 1.520(5) . . yes
C(9) H(39) 1.039(4) . . yes
C(10) C(19) 1.549(4) . . yes
C(11) C(12) 1.546(6) . . yes
C(11) H(73) 1.033(7) . . yes
C(11) H(83) 0.944(6) . . yes
C(12) C(13) 1.519(5) . . yes
C(12) H(71) 0.990(5) . . yes
C(12) H(78) 1.011(6) . . yes
C(13) C(14) 1.552(4) . . yes
C(13) C(17) 1.555(4) . . yes
C(13) C(18) 1.544(4) . . yes
C(14) C(15) 1.541(5) . . yes
C(14) H(38) 1.030(4) . . yes
C(15) C(16) 1.545(5) . . yes
C(15) H(47) 0.988(6) . . yes
C(15) H(75) 0.933(5) . . yes
C(16) C(17) 1.560(6) . . yes
C(16) H(69) 0.949(6) . . yes
C(16) H(82) 0.902(5) . . yes
C(17) C(20) 1.545(4) . . yes
C(17) H(90) 0.992(4) . . yes
C(18) H(58) 1.031(6) . . yes
C(18) H(68) 0.927(5) . . yes
C(18) H(77) 0.949(6) . . yes
C(19) H(46) 1.013(7) . . yes
C(19) H(87) 0.838(5) . . yes
C(19) H(88) 1.003(7) . . yes
C(20) C(21) 1.532(6) . . yes
C(20) C(22) 1.534(5) . . yes
C(20) H(81) 0.945(5) . . yes
C(21) H(60) 0.921(7) . . yes
C(21) H(80) 1.014(7) . . yes
C(21) H(84) 0.846(6) . . yes
C(22) C(23) 1.542(5) . . yes
C(22) H(62) 1.007(6) . . yes
C(22) H(70) 0.950(5) . . yes
C(23) C(24) 1.504(5) . . yes
C(23) H(66) 0.942(5) . . yes
C(23) H(74) 1.056(7) . . yes
C(24) O(27) 1.249(5) . . yes
C(24) N(28) 1.321(5) . . yes
O(25) H(79) 0.810(5) . . yes
O(26) H(89) 0.777(5) . . yes
N(28) C(29) 1.456(5) . . yes
N(28) H(63) 0.898(5) . . yes
C(29) C(30) 1.532(5) . . yes
C(29) H(53) 0.978(6) . . yes
C(29) H(76) 1.016(6) . . yes
C(30) H(52) 0.976(5) . . yes
C(30) H(57) 0.986(5) . . yes
O(1) H(11) 0.644(6) . . yes
O(1) H(12) 0.750(7) . . yes
O(2) H(21) 0.921(4) . . yes
O(2) H(22) 0.884(4) . . yes
O(2) H(23) 0.866(4) . . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653682
