#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221857.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_2221857
loop_
_publ_author_name
'Yang, Li-Min'
'Xie, Yi-Fan'
'Gu, Ya-Fang'
'Chen, Hong-Zhuan'
'Lu, Yang'
_publ_section_title
;(1R,3S,5R,6S)-6-Acetoxy-8-methyl-3-(p-tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane
 (2R,3R)-2,3-bis(benzoyloxy)-3-carboxypropanoate
;
_journal_coeditor_code           WW2139
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1037
_journal_paper_doi               10.1107/S1600536809012732
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H24 N O5 S +, C18 H13 O8 -'
_chemical_formula_sum            'C35 H37 N O13 S'
_chemical_formula_weight         711.72
_chemical_melting_point          445
_chemical_name_systematic
;
(1R,3S,5R,6S)-6-Acetoxy-8-methyl-3-(p-
tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane
(2R,3R)-2,3-bis(benzoyloxy)-3-carboxypropanoate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4153(5)
_cell_length_b                   19.2664(12)
_cell_length_c                   24.7388(16)
_cell_measurement_reflns_used    3212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.585
_cell_measurement_theta_min      4.538
_cell_volume                     3534.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2080)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18779
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details 'Flack (1983), 3094 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                5135
_reflns_number_total             6550
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww2139.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221857
_cod_database_fobs_code          2221857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.43913(19) 0.80222(5) 0.07318(5) 0.0665(4) Uani d . 1 . .
O O1 0.8630(3) 0.65740(12) 0.25014(9) 0.0447(6) Uani d . 1 . .
O O2 0.9488(3) 0.64372(13) 0.33606(9) 0.0503(7) Uani d . 1 . .
O O3 0.3089(4) 0.53125(14) 0.33986(11) 0.0635(8) Uani d . 1 . .
O O4 0.2542(3) 0.63195(15) 0.29838(11) 0.0607(8) Uani d . 1 . .
H H4 0.1541 0.6282 0.3121 0.091 Uiso calc R 1 . .
O O5 0.6110(3) 0.64586(10) 0.37312(8) 0.0344(5) Uani d . 1 . .
O O6 0.6373(5) 0.76048(13) 0.37990(11) 0.0713(9) Uani d . 1 . .
O O7 0.6535(3) 0.52908(11) 0.29852(8) 0.0381(6) Uani d . 1 . .
O O8 0.4990(4) 0.47399(14) 0.23402(11) 0.0665(8) Uani d . 1 . .
O O9 0.3342(3) 0.51778(11) 0.09819(9) 0.0437(6) Uani d . 1 . .
O O10 0.6199(4) 0.54125(18) 0.11767(14) 0.0864(10) Uani d . 1 . .
O O11 0.3041(4) 0.74042(11) 0.08365(9) 0.0567(8) Uani d . 1 . .
O O12 0.5495(5) 0.81346(16) 0.12012(13) 0.0827(10) Uani d . 1 . .
O O13 0.5200(6) 0.78393(14) 0.02309(13) 0.1013(14) Uani d . 1 . .
N N1 0.0691(4) 0.60385(15) 0.17050(12) 0.0403(7) Uani d D 1 . .
C C1 0.5418(4) 0.58904(15) 0.28989(13) 0.0312(7) Uani d . 1 . .
H H1 0.5325 0.5974 0.2509 0.037 Uiso calc R 1 . .
C C2 0.6353(4) 0.65030(16) 0.31564(11) 0.0308(7) Uani d . 1 . .
H H2 0.5784 0.6931 0.3026 0.037 Uiso calc R 1 . .
C C3 0.8340(4) 0.65123(16) 0.29961(14) 0.0337(8) Uani d . 1 . .
C C4 0.3536(5) 0.57930(19) 0.31248(13) 0.0382(8) Uani d . 1 . .
C C5 0.6121(5) 0.70611(18) 0.40081(14) 0.0425(9) Uani d . 1 . .
C C6 0.5822(5) 0.69397(18) 0.45963(14) 0.0431(9) Uani d . 1 . .
C C7 0.5218(6) 0.6320(2) 0.48022(15) 0.0561(11) Uani d . 1 . .
H H7 0.5015 0.5949 0.4570 0.067 Uiso calc R 1 . .
C C8 0.4907(7) 0.6240(2) 0.53502(18) 0.0750(14) Uani d . 1 . .
H H8 0.4476 0.5821 0.5485 0.090 Uiso calc R 1 . .
C C9 0.5241(7) 0.6785(3) 0.56931(18) 0.0791(15) Uani d . 1 . .
H H9 0.5055 0.6732 0.6063 0.095 Uiso calc R 1 . .
C C10 0.5841(7) 0.7403(3) 0.54952(18) 0.0780(15) Uani d . 1 . .
H H10 0.6052 0.7771 0.5730 0.094 Uiso calc R 1 . .
C C11 0.6139(6) 0.7486(2) 0.49489(17) 0.0663(12) Uani d . 1 . .
H H11 0.6553 0.7909 0.4817 0.080 Uiso calc R 1 . .
C C12 0.6235(5) 0.47548(18) 0.26441(14) 0.0431(9) Uani d . 1 . .
C C13 0.7706(6) 0.42341(17) 0.26702(14) 0.0464(10) Uani d . 1 . .
C C14 0.7538(7) 0.36354(19) 0.23575(15) 0.0697(14) Uani d . 1 . .
H H14 0.6463 0.3543 0.2178 0.084 Uiso calc R 1 . .
C C15 0.8981(10) 0.3175(2) 0.2315(2) 0.0876(19) Uani d . 1 . .
H H15 0.8885 0.2781 0.2100 0.105 Uiso calc R 1 . .
C C16 1.0522(10) 0.3306(3) 0.2589(2) 0.093(2) Uani d . 1 . .
H H16 1.1479 0.2996 0.2560 0.111 Uiso calc R 1 . .
C C17 1.0715(7) 0.3883(2) 0.2910(2) 0.0732(14) Uani d . 1 . .
H H17 1.1785 0.3962 0.3096 0.088 Uiso calc R 1 . .
C C18 0.9293(6) 0.43443(18) 0.29510(16) 0.0529(11) Uani d . 1 . .
H H18 0.9405 0.4734 0.3170 0.064 Uiso calc R 1 . .
C C19 0.2672(5) 0.61242(17) 0.16238(12) 0.0380(8) Uani d . 1 . .
H H19 0.3349 0.5816 0.1865 0.046 Uiso calc R 1 . .
C C20 0.3139(5) 0.68767(17) 0.17330(13) 0.0448(9) Uani d . 1 . .
H H20A 0.4423 0.6944 0.1680 0.054 Uiso calc R 1 . .
H H20B 0.2865 0.6984 0.2107 0.054 Uiso calc R 1 . .
C C21 0.2105(6) 0.73772(18) 0.13658(14) 0.0509(11) Uani d . 1 . .
H H21 0.2102 0.7841 0.1529 0.061 Uiso calc R 1 . .
C C22 0.0196(6) 0.71503(18) 0.12643(15) 0.0533(10) Uani d . 1 . .
H H22A -0.0239 0.7379 0.0940 0.064 Uiso calc R 1 . .
H H22B -0.0548 0.7305 0.1563 0.064 Uiso calc R 1 . .
C C23 -0.0048(5) 0.63679(18) 0.11971(14) 0.0450(9) Uani d . 1 . .
H H23 -0.1322 0.6249 0.1146 0.054 Uiso calc R 1 . .
C C24 0.1113(5) 0.60421(18) 0.07602(13) 0.0459(10) Uani d . 1 . .
H H24A 0.1233 0.6353 0.0454 0.055 Uiso calc R 1 . .
H H24B 0.0591 0.5608 0.0637 0.055 Uiso calc R 1 . .
C C25 0.2953(5) 0.59160(16) 0.10286(13) 0.0365(8) Uani d . 1 . .
H H25 0.3898 0.6197 0.0859 0.044 Uiso calc R 1 . .
C C26 0.5068(6) 0.4997(2) 0.10702(16) 0.0547(11) Uani d . 1 . .
C C27 0.5346(8) 0.4234(2) 0.10171(19) 0.0869(16) Uani d . 1 . .
H H27A 0.6415 0.4101 0.1210 0.130 Uiso calc R 1 . .
H H27B 0.5478 0.4116 0.0642 0.130 Uiso calc R 1 . .
H H27C 0.4325 0.3993 0.1165 0.130 Uiso calc R 1 . .
C C28 0.0126(6) 0.53036(19) 0.17885(16) 0.0608(11) Uani d . 1 . .
H H28A 0.0494 0.5030 0.1484 0.091 Uiso calc R 1 . .
H H28B -0.1162 0.5282 0.1825 0.091 Uiso calc R 1 . .
H H28C 0.0682 0.5126 0.2110 0.091 Uiso calc R 1 . .
C C29 0.2935(7) 0.87247(18) 0.06412(14) 0.0555(11) Uani d . 1 . .
C C30 0.3384(7) 0.93614(18) 0.08560(15) 0.0591(12) Uani d . 1 . .
H H30 0.4453 0.9419 0.1047 0.071 Uiso calc R 1 . .
C C31 0.2217(8) 0.9912(2) 0.07822(17) 0.0699(14) Uani d . 1 . .
H H31 0.2523 1.0342 0.0925 0.084 Uiso calc R 1 . .
C C32 0.0617(8) 0.9846(2) 0.05054(16) 0.0696(14) Uani d . 1 . .
C C33 0.0230(9) 0.9193(2) 0.03008(17) 0.0857(17) Uani d . 1 . .
H H33 -0.0847 0.9128 0.0115 0.103 Uiso calc R 1 . .
C C34 0.1363(8) 0.8643(2) 0.03609(16) 0.0794(17) Uani d . 1 . .
H H34 0.1069 0.8214 0.0212 0.095 Uiso calc R 1 . .
C C35 -0.0664(10) 1.0455(3) 0.04588(19) 0.111(2) Uani d . 1 . .
H H35A -0.1094 1.0580 0.0812 0.167 Uiso calc R 1 . .
H H35B -0.1667 1.0329 0.0234 0.167 Uiso calc R 1 . .
H H35C -0.0043 1.0843 0.0301 0.167 Uiso calc R 1 . .
H H1A 0.032(5) 0.6269(16) 0.1981(11) 0.054(12) Uiso d D 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 S1 O12 . . 120.1(2) ?
O13 S1 O11 . . 102.92(17) ?
O12 S1 O11 . . 110.05(17) ?
O13 S1 C29 . . 109.95(19) ?
O12 S1 C29 . . 109.84(19) ?
O11 S1 C29 . . 102.33(19) ?
C4 O4 H4 . . 109.5 ?
C5 O5 C2 . . 116.8(2) ?
C12 O7 C1 . . 115.2(3) ?
C26 O9 C25 . . 115.4(3) ?
C21 O11 S1 . . 117.9(2) ?
C28 N1 C19 . . 113.6(3) ?
C28 N1 C23 . . 114.4(3) ?
C19 N1 C23 . . 101.5(3) ?
C28 N1 H1A . . 107(2) ?
C19 N1 H1A . . 111(3) ?
C23 N1 H1A . . 109(2) ?
O7 C1 C2 . . 107.5(2) ?
O7 C1 C4 . . 112.1(3) ?
C2 C1 C4 . . 111.4(3) ?
O7 C1 H1 . . 108.6 ?
C2 C1 H1 . . 108.6 ?
C4 C1 H1 . . 108.6 ?
O5 C2 C1 . . 108.3(2) ?
O5 C2 C3 . . 112.3(3) ?
C1 C2 C3 . . 110.1(3) ?
O5 C2 H2 . . 108.7 ?
C1 C2 H2 . . 108.7 ?
C3 C2 H2 . . 108.7 ?
O1 C3 O2 . . 127.0(3) ?
O1 C3 C2 . . 115.0(3) ?
O2 C3 C2 . . 118.0(3) ?
O3 C4 O4 . . 126.8(3) ?
O3 C4 C1 . . 124.1(3) ?
O4 C4 C1 . . 109.0(3) ?
O6 C5 O5 . . 122.8(3) ?
O6 C5 C6 . . 126.1(3) ?
O5 C5 C6 . . 111.1(3) ?
C7 C6 C11 . . 118.8(4) ?
C7 C6 C5 . . 123.2(3) ?
C11 C6 C5 . . 118.0(4) ?
C6 C7 C8 . . 121.0(4) ?
C6 C7 H7 . . 119.5 ?
C8 C7 H7 . . 119.5 ?
C9 C8 C7 . . 119.3(4) ?
C9 C8 H8 . . 120.3 ?
C7 C8 H8 . . 120.3 ?
C10 C9 C8 . . 120.4(4) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
C9 C10 C11 . . 120.4(4) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C10 C11 C6 . . 120.1(4) ?
C10 C11 H11 . . 119.9 ?
C6 C11 H11 . . 119.9 ?
O8 C12 O7 . . 122.7(4) ?
O8 C12 C13 . . 125.5(3) ?
O7 C12 C13 . . 111.6(3) ?
C18 C13 C14 . . 118.8(4) ?
C18 C13 C12 . . 122.9(3) ?
C14 C13 C12 . . 118.0(4) ?
C15 C14 C13 . . 120.0(5) ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C16 C15 C14 . . 119.5(5) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C15 C16 C17 . . 121.9(5) ?
C15 C16 H16 . . 119.0 ?
C17 C16 H16 . . 119.0 ?
C16 C17 C18 . . 118.9(5) ?
C16 C17 H17 . . 120.5 ?
C18 C17 H17 . . 120.5 ?
C13 C18 C17 . . 120.9(4) ?
C13 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
N1 C19 C20 . . 107.9(3) ?
N1 C19 C25 . . 103.5(3) ?
C20 C19 C25 . . 112.9(3) ?
N1 C19 H19 . . 110.8 ?
C20 C19 H19 . . 110.8 ?
C25 C19 H19 . . 110.8 ?
C19 C20 C21 . . 112.5(3) ?
C19 C20 H20A . . 109.1 ?
C21 C20 H20A . . 109.1 ?
C19 C20 H20B . . 109.1 ?
C21 C20 H20B . . 109.1 ?
H20A C20 H20B . . 107.8 ?
O11 C21 C22 . . 107.7(3) ?
O11 C21 C20 . . 108.2(3) ?
C22 C21 C20 . . 112.8(3) ?
O11 C21 H21 . . 109.4 ?
C22 C21 H21 . . 109.4 ?
C20 C21 H21 . . 109.4 ?
C21 C22 C23 . . 114.6(3) ?
C21 C22 H22A . . 108.6 ?
C23 C22 H22A . . 108.6 ?
C21 C22 H22B . . 108.6 ?
C23 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.6 ?
N1 C23 C24 . . 102.3(3) ?
N1 C23 C22 . . 106.3(3) ?
C24 C23 C22 . . 114.7(3) ?
N1 C23 H23 . . 111.0 ?
C24 C23 H23 . . 111.0 ?
C22 C23 H23 . . 111.0 ?
C23 C24 C25 . . 105.2(3) ?
C23 C24 H24A . . 110.7 ?
C25 C24 H24A . . 110.7 ?
C23 C24 H24B . . 110.7 ?
C25 C24 H24B . . 110.7 ?
H24A C24 H24B . . 108.8 ?
O9 C25 C24 . . 107.2(3) ?
O9 C25 C19 . . 110.9(2) ?
C24 C25 C19 . . 104.6(3) ?
O9 C25 H25 . . 111.3 ?
C24 C25 H25 . . 111.3 ?
C19 C25 H25 . . 111.3 ?
O10 C26 O9 . . 122.2(4) ?
O10 C26 C27 . . 125.9(4) ?
O9 C26 C27 . . 111.9(4) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N1 C28 H28A . . 109.5 ?
N1 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
N1 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C34 C29 C30 . . 120.3(4) ?
C34 C29 S1 . . 120.3(3) ?
C30 C29 S1 . . 119.4(4) ?
C29 C30 C31 . . 118.8(4) ?
C29 C30 H30 . . 120.6 ?
C31 C30 H30 . . 120.6 ?
C32 C31 C30 . . 122.4(4) ?
C32 C31 H31 . . 118.8 ?
C30 C31 H31 . . 118.8 ?
C31 C32 C33 . . 116.4(5) ?
C31 C32 C35 . . 120.5(4) ?
C33 C32 C35 . . 123.1(5) ?
C34 C33 C32 . . 122.6(5) ?
C34 C33 H33 . . 118.7 ?
C32 C33 H33 . . 118.7 ?
C33 C34 C29 . . 119.5(4) ?
C33 C34 H34 . . 120.2 ?
C29 C34 H34 . . 120.2 ?
C32 C35 H35A . . 109.5 ?
C32 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C32 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O13 . 1.421(3) ?
S1 O12 . 1.437(3) ?
S1 O11 . 1.577(3) ?
S1 C29 . 1.746(4) ?
O1 C3 . 1.248(4) ?
O2 C3 . 1.249(4) ?
O3 C4 . 1.194(4) ?
O4 C4 . 1.301(4) ?
O4 H4 . 0.8200 ?
O5 C5 . 1.348(4) ?
O5 C2 . 1.436(3) ?
O6 C5 . 1.183(4) ?
O7 C12 . 1.352(4) ?
O7 C1 . 1.437(3) ?
O8 C12 . 1.191(4) ?
O9 C26 . 1.344(5) ?
O9 C25 . 1.456(4) ?
O10 C26 . 1.189(5) ?
O11 C21 . 1.483(4) ?
N1 C28 . 1.491(4) ?
N1 C19 . 1.492(5) ?
N1 C23 . 1.511(4) ?
N1 H1A . 0.860(18) ?
C1 C2 . 1.510(4) ?
C1 C4 . 1.515(5) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.525(4) ?
C2 H2 . 0.9800 ?
C5 C6 . 1.491(5) ?
C6 C7 . 1.373(5) ?
C6 C11 . 1.387(5) ?
C7 C8 . 1.384(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.373(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.362(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.379(6) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.484(5) ?
C13 C18 . 1.383(5) ?
C13 C14 . 1.394(5) ?
C14 C15 . 1.393(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.353(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.372(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.383(5) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.515(5) ?
C19 C25 . 1.540(4) ?
C19 H19 . 0.9800 ?
C20 C21 . 1.530(5) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.503(6) ?
C21 H21 . 0.9800 ?
C22 C23 . 1.527(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.518(5) ?
C23 H23 . 0.9800 ?
C24 C25 . 1.537(5) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25 . 0.9800 ?
C26 C27 . 1.490(5) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C34 . 1.365(6) ?
C29 C30 . 1.378(5) ?
C30 C31 . 1.381(6) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.375(7) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.386(6) ?
C32 C35 . 1.515(7) ?
C33 C34 . 1.360(7) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C35 H35A . 0.9600 ?
C35 H35B . 0.9600 ?
C35 H35C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O1 1_455 0.860(18) 1.89(2) 2.699(4) 156(3)
O4 H4 O2 1_455 0.82 1.66 2.460(3) 164.3
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O13 S1 O11 C21 . . . . 172.7(3) ?
O12 S1 O11 C21 . . . . 43.5(3) ?
C29 S1 O11 C21 . . . . -73.2(3) ?
C12 O7 C1 C2 . . . . -159.4(3) ?
C12 O7 C1 C4 . . . . 77.9(3) ?
C5 O5 C2 C1 . . . . -152.1(3) ?
C5 O5 C2 C3 . . . . 86.1(3) ?
O7 C1 C2 O5 . . . . -76.2(3) ?
C4 C1 C2 O5 . . . . 47.0(3) ?
O7 C1 C2 C3 . . . . 47.0(3) ?
C4 C1 C2 C3 . . . . 170.1(3) ?
O5 C2 C3 O1 . . . . -177.7(3) ?
C1 C2 C3 O1 . . . . 61.6(4) ?
O5 C2 C3 O2 . . . . 4.5(4) ?
C1 C2 C3 O2 . . . . -116.2(3) ?
O7 C1 C4 O3 . . . . 8.4(5) ?
C2 C1 C4 O3 . . . . -112.1(4) ?
O7 C1 C4 O4 . . . . -173.3(3) ?
C2 C1 C4 O4 . . . . 66.2(3) ?
C2 O5 C5 O6 . . . . -2.3(5) ?
C2 O5 C5 C6 . . . . 179.0(3) ?
O6 C5 C6 C7 . . . . 167.8(4) ?
O5 C5 C6 C7 . . . . -13.5(5) ?
O6 C5 C6 C11 . . . . -10.9(6) ?
O5 C5 C6 C11 . . . . 167.8(3) ?
C11 C6 C7 C8 . . . . 0.8(6) ?
C5 C6 C7 C8 . . . . -177.9(4) ?
C6 C7 C8 C9 . . . . -1.2(7) ?
C7 C8 C9 C10 . . . . 1.2(8) ?
C8 C9 C10 C11 . . . . -0.7(8) ?
C9 C10 C11 C6 . . . . 0.2(8) ?
C7 C6 C11 C10 . . . . -0.3(7) ?
C5 C6 C11 C10 . . . . 178.5(4) ?
C1 O7 C12 O8 . . . . -9.3(5) ?
C1 O7 C12 C13 . . . . 166.2(3) ?
O8 C12 C13 C18 . . . . 166.6(4) ?
O7 C12 C13 C18 . . . . -8.7(5) ?
O8 C12 C13 C14 . . . . -7.5(5) ?
O7 C12 C13 C14 . . . . 177.1(3) ?
C18 C13 C14 C15 . . . . -2.6(5) ?
C12 C13 C14 C15 . . . . 171.8(4) ?
C13 C14 C15 C16 . . . . 1.6(7) ?
C14 C15 C16 C17 . . . . -0.2(8) ?
C15 C16 C17 C18 . . . . -0.3(7) ?
C14 C13 C18 C17 . . . . 2.2(5) ?
C12 C13 C18 C17 . . . . -171.9(3) ?
C16 C17 C18 C13 . . . . -0.8(6) ?
C28 N1 C19 C20 . . . . -161.2(3) ?
C23 N1 C19 C20 . . . . 75.6(3) ?
C28 N1 C19 C25 . . . . 79.0(3) ?
C23 N1 C19 C25 . . . . -44.2(3) ?
N1 C19 C20 C21 . . . . -58.4(4) ?
C25 C19 C20 C21 . . . . 55.3(4) ?
S1 O11 C21 C22 . . . . 140.3(3) ?
S1 O11 C21 C20 . . . . -97.5(3) ?
C19 C20 C21 O11 . . . . -81.1(4) ?
C19 C20 C21 C22 . . . . 37.9(4) ?
O11 C21 C22 C23 . . . . 81.2(4) ?
C20 C21 C22 C23 . . . . -38.1(4) ?
C28 N1 C23 C24 . . . . -75.5(4) ?
C19 N1 C23 C24 . . . . 47.2(3) ?
C28 N1 C23 C22 . . . . 163.8(3) ?
C19 N1 C23 C22 . . . . -73.5(3) ?
C21 C22 C23 N1 . . . . 56.9(4) ?
C21 C22 C23 C24 . . . . -55.3(4) ?
N1 C23 C24 C25 . . . . -31.6(3) ?
C22 C23 C24 C25 . . . . 83.1(4) ?
C26 O9 C25 C24 . . . . 164.0(3) ?
C26 O9 C25 C19 . . . . -82.3(4) ?
C23 C24 C25 O9 . . . . 122.5(3) ?
C23 C24 C25 C19 . . . . 4.7(3) ?
N1 C19 C25 O9 . . . . -90.9(3) ?
C20 C19 C25 O9 . . . . 152.8(3) ?
N1 C19 C25 C24 . . . . 24.4(3) ?
C20 C19 C25 C24 . . . . -92.0(3) ?
C25 O9 C26 O10 . . . . -0.3(6) ?
C25 O9 C26 C27 . . . . 179.7(3) ?
O13 S1 C29 C34 . . . . 69.6(4) ?
O12 S1 C29 C34 . . . . -156.1(3) ?
O11 S1 C29 C34 . . . . -39.3(4) ?
O13 S1 C29 C30 . . . . -110.6(3) ?
O12 S1 C29 C30 . . . . 23.7(4) ?
O11 S1 C29 C30 . . . . 140.6(3) ?
C34 C29 C30 C31 . . . . 0.0(6) ?
S1 C29 C30 C31 . . . . -179.8(3) ?
C29 C30 C31 C32 . . . . 0.5(6) ?
C30 C31 C32 C33 . . . . -0.1(7) ?
C30 C31 C32 C35 . . . . 176.9(4) ?
C31 C32 C33 C34 . . . . -0.8(7) ?
C35 C32 C33 C34 . . . . -177.7(5) ?
C32 C33 C34 C29 . . . . 1.2(8) ?
C30 C29 C34 C33 . . . . -0.9(7) ?
S1 C29 C34 C33 . . . . 179.0(4) ?
