#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/40/2224069.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_2224069
loop_
_publ_author_name
'Yang, Yun-Xia'
'Li, Qi'
'Ng, Seik Weng'
_publ_section_title
;
 Tris(tetraethylammonium) hydrogen bis[2-(sulfatosulfanyl)benzoate]
;
_journal_coeditor_code           XU2617
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2768
_journal_paper_doi               10.1107/S1600536809041415
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '3C8 H20 N +, C6 H5 O5 S2 2-, C6 H4 O5 S2 -'
_chemical_formula_moiety
'3(C8 H20 N) +, (C6 H4 O5 S2) -, (C6 H5 O5 S2) 2-'
_chemical_formula_sum            'C38 H69 N3 O10 S4'
_chemical_formula_weight         856.20
_chemical_name_systematic
;
Tris(tetraethylammonium) hydrogen bis[2-(sulfatosulfanyl)benzoate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.6490(10)
_cell_angle_beta                 93.8450(10)
_cell_angle_gamma                114.6780(10)
_cell_formula_units_Z            1
_cell_length_a                   7.97740(10)
_cell_length_b                   9.24390(10)
_cell_length_c                   17.0074(3)
_cell_measurement_reflns_used    4127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.2
_cell_volume                     1135.98(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10538
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.8796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1007P)²+0.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                4013
_reflns_number_total             5176
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2617.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               2224069
_cod_database_fobs_code          2224069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.37903(8) 0.68955(7) 0.65535(4) 0.04844(19) Uani d . 1 . .
S S2 0.44246(9) 0.81719(10) 0.76485(4) 0.0641(2) Uani d . 1 A .
O O1 0.6914(7) 1.0046(7) 0.9874(2) 0.0780(13) Uani d P 0.50 A 1
O O2 0.5551(8) 1.0673(8) 0.8853(3) 0.0895(16) Uani d P 0.50 A 1
O O1' 0.4910(7) 0.9213(7) 0.9244(3) 0.0896(15) Uani d P 0.50 A 2
H H1' 0.4299 0.9501 0.9524 0.134 Uiso calc PR 0.50 A 2
O O2' 0.7394(9) 1.1516(7) 0.9423(4) 0.123(2) Uani d P 0.50 A 2
O O3 0.3824(3) 0.5381(2) 0.66859(14) 0.0691(5) Uani d . 1 . .
O O4 0.1964(3) 0.6831(3) 0.63761(13) 0.0711(6) Uani d . 1 . .
O O5 0.5132(3) 0.7840(2) 0.60344(11) 0.0626(5) Uani d . 1 . .
N N1 0.2613(3) 0.7183(2) 0.37055(12) 0.0483(5) Uani d . 1 . .
C C1 0.4500(4) 0.8384(3) 0.4057(2) 0.0648(7) Uani d . 1 . .
H H1A 0.4515 0.9438 0.4049 0.078 Uiso calc R 1 . .
H H1B 0.4650 0.8149 0.4605 0.078 Uiso calc R 1 . .
C C2 0.6126(4) 0.8418(4) 0.3648(3) 0.0862(11) Uani d . 1 . .
H H2A 0.7242 0.9250 0.3886 0.129 Uiso calc R 1 . .
H H2B 0.5977 0.8616 0.3100 0.129 Uiso calc R 1 . .
H H2C 0.6197 0.7411 0.3695 0.129 Uiso calc R 1 . .
C C3 0.2295(5) 0.7693(4) 0.2883(2) 0.0802(10) Uani d . 1 . .
H H3A 0.2444 0.8788 0.2921 0.096 Uiso calc R 1 . .
H H3B 0.3246 0.7666 0.2564 0.096 Uiso calc R 1 . .
C C4 0.0438(6) 0.6697(6) 0.2463(3) 0.1221(19) Uani d . 1 . .
H H4A 0.0316 0.7160 0.1972 0.183 Uiso calc R 1 . .
H H4B -0.0520 0.6658 0.2786 0.183 Uiso calc R 1 . .
H H4C 0.0331 0.5637 0.2362 0.183 Uiso calc R 1 . .
C C5 0.2520(4) 0.5528(3) 0.36561(16) 0.0577(6) Uani d . 1 . .
H H5A 0.1313 0.4817 0.3414 0.069 Uiso calc R 1 . .
H H5B 0.3437 0.5523 0.3311 0.069 Uiso calc R 1 . .
C C6 0.2829(5) 0.4878(4) 0.44214(18) 0.0700(8) Uani d . 1 . .
H H6A 0.2831 0.3853 0.4328 0.105 Uiso calc R 1 . .
H H6B 0.1856 0.4772 0.4751 0.105 Uiso calc R 1 . .
H H6C 0.3998 0.5590 0.4679 0.105 Uiso calc R 1 . .
C C7 0.1166(4) 0.7199(4) 0.4235(2) 0.0670(7) Uani d . 1 . .
H H7A -0.0016 0.6353 0.4048 0.080 Uiso calc R 1 . .
H H7B 0.1479 0.6951 0.4762 0.080 Uiso calc R 1 . .
C C8 0.0934(6) 0.8724(5) 0.4290(3) 0.1058(15) Uani d . 1 . .
H H8A 0.0017 0.8618 0.4650 0.159 Uiso calc R 1 . .
H H8B 0.0546 0.8954 0.3778 0.159 Uiso calc R 1 . .
H H8C 0.2092 0.9577 0.4476 0.159 Uiso calc R 1 . .
C C17 0.6587(4) 1.0166(3) 0.91364(15) 0.0567(6) Uani d . 1 . .
C C18 0.7597(3) 0.9504(3) 0.86229(13) 0.0460(5) Uani d . 1 A .
C C19 0.9423(4) 0.9817(4) 0.88510(17) 0.0644(7) Uani d . 1 . .
H H19 0.9974 1.0416 0.9316 0.077 Uiso calc R 1 A .
C C20 1.0444(4) 0.9273(4) 0.8414(2) 0.0723(8) Uani d . 1 A .
H H20 1.1664 0.9496 0.8582 0.087 Uiso calc R 1 . .
C C21 0.9646(4) 0.8399(4) 0.77289(19) 0.0692(8) Uani d . 1 . .
H H21 1.0338 0.8053 0.7420 0.083 Uiso calc R 1 A .
C C22 0.7832(4) 0.8030(4) 0.74946(17) 0.0616(7) Uani d . 1 A .
H H22 0.7296 0.7400 0.7037 0.074 Uiso calc R 1 . .
C C23 0.6766(3) 0.8578(3) 0.79291(14) 0.0459(5) Uani d . 1 . .
N N2 0.5156(17) 0.4964(13) 0.0090(6) 0.068(2) Uani d PDU 0.50 B -1
C C9 0.3158(14) 0.3911(13) 0.0188(9) 0.137(4) Uani d PDU 0.50 B -1
H H9A 0.2809 0.2935 -0.0129 0.164 Uiso calc PR 0.50 B -1
H H9B 0.3039 0.3626 0.0735 0.164 Uiso calc PR 0.50 B -1
C C10 0.182(3) 0.462(3) -0.0034(13) 0.206(8) Uani d PDU 0.50 B -1
H H10A 0.1401 0.4900 0.0434 0.309 Uiso calc PR 0.50 B -1
H H10B 0.0784 0.3853 -0.0353 0.309 Uiso calc PR 0.50 B -1
H H10C 0.2425 0.5553 -0.0327 0.309 Uiso calc PR 0.50 B -1
C C11 0.552(2) 0.5441(12) -0.0741(5) 0.123(3) Uani d PDU 0.50 B -1
H H11A 0.6746 0.6299 -0.0735 0.148 Uiso calc PR 0.50 B -1
H H11B 0.4646 0.5871 -0.0924 0.148 Uiso calc PR 0.50 B -1
C C12 0.539(2) 0.4172(17) -0.1343(7) 0.143(5) Uani d PDU 0.50 B -1
H H12A 0.6573 0.4138 -0.1353 0.214 Uiso calc PR 0.50 B -1
H H12B 0.5023 0.4420 -0.1855 0.214 Uiso calc PR 0.50 B -1
H H12C 0.4488 0.3155 -0.1202 0.214 Uiso calc PR 0.50 B -1
C C13 0.6031(14) 0.3908(11) 0.0405(6) 0.107(3) Uani d PDU 0.50 B -1
H H13A 0.5483 0.3471 0.0889 0.129 Uiso calc PR 0.50 B -1
H H13B 0.5723 0.3023 0.0027 0.129 Uiso calc PR 0.50 B -1
C C14 0.8051(18) 0.467(2) 0.0567(13) 0.198(8) Uani d PDU 0.50 B -1
H H14A 0.8619 0.5093 0.0091 0.298 Uiso calc PR 0.50 B -1
H H14B 0.8477 0.3905 0.0760 0.298 Uiso calc PR 0.50 B -1
H H14C 0.8378 0.5527 0.0957 0.298 Uiso calc PR 0.50 B -1
C C15 0.5711(13) 0.6447(9) 0.0597(4) 0.092(2) Uani d PDU 0.50 B -1
H H15A 0.6954 0.7176 0.0489 0.110 Uiso calc PR 0.50 B -1
H H15B 0.4894 0.6950 0.0444 0.110 Uiso calc PR 0.50 B -1
C C16 0.5675(16) 0.6226(15) 0.1450(5) 0.101(3) Uani d PDU 0.50 B -1
H H16A 0.4429 0.5586 0.1573 0.152 Uiso calc PR 0.50 B -1
H H16B 0.6121 0.7246 0.1725 0.152 Uiso calc PR 0.50 B -1
H H16C 0.6450 0.5702 0.1609 0.152 Uiso calc PR 0.50 B -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
O3 S1 O5 . . 113.19(13) ?
O3 S1 O4 . . 114.49(13) ?
O5 S1 O4 . . 114.26(13) ?
O3 S1 S2 . . 107.77(10) ?
O5 S1 S2 . . 107.23(9) ?
O4 S1 S2 . . 98.34(9) ?
C23 S2 S1 . . 105.73(8) ?
C17 O1' H1' . . 120.0 ?
C5 N1 C7 . . 108.87(19) ?
C5 N1 C3 . . 109.5(2) ?
C7 N1 C3 . . 111.1(2) ?
C5 N1 C1 . . 111.6(2) ?
C7 N1 C1 . . 108.0(2) ?
C3 N1 C1 . . 107.8(2) ?
C2 C1 N1 . . 115.2(3) ?
C2 C1 H1A . . 108.5 ?
N1 C1 H1A . . 108.5 ?
C2 C1 H1B . . 108.5 ?
N1 C1 H1B . . 108.5 ?
H1A C1 H1B . . 107.5 ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C4 C3 N1 . . 115.2(3) ?
C4 C3 H3A . . 108.5 ?
N1 C3 H3A . . 108.5 ?
C4 C3 H3B . . 108.5 ?
N1 C3 H3B . . 108.5 ?
H3A C3 H3B . . 107.5 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 N1 . . 115.4(2) ?
C6 C5 H5A . . 108.4 ?
N1 C5 H5A . . 108.4 ?
C6 C5 H5B . . 108.4 ?
N1 C5 H5B . . 108.4 ?
H5A C5 H5B . . 107.5 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 N1 . . 116.2(3) ?
C8 C7 H7A . . 108.2 ?
N1 C7 H7A . . 108.2 ?
C8 C7 H7B . . 108.2 ?
N1 C7 H7B . . 108.2 ?
H7A C7 H7B . . 107.4 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C17 O2' . . 83.1(5) ?
O2 C17 O1 . . 125.9(3) ?
O2' C17 O1 . . 73.1(5) ?
O2 C17 O1' . . 69.9(4) ?
O2' C17 O1' . . 125.1(4) ?
O1 C17 O1' . . 85.3(4) ?
O2 C17 C18 . . 120.9(3) ?
O2' C17 C18 . . 119.3(4) ?
O1 C17 C18 . . 113.1(3) ?
O1' C17 C18 . . 115.6(3) ?
C19 C18 C23 . . 118.6(2) ?
C19 C18 C17 . . 118.6(2) ?
C23 C18 C17 . . 122.8(2) ?
C20 C19 C18 . . 122.2(3) ?
C20 C19 H19 . . 118.9 ?
C18 C19 H19 . . 118.9 ?
C21 C20 C19 . . 119.2(3) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
C20 C21 C22 . . 120.3(3) ?
C20 C21 H21 . . 119.8 ?
C22 C21 H21 . . 119.8 ?
C21 C22 C23 . . 121.5(2) ?
C21 C22 H22 . . 119.3 ?
C23 C22 H22 . . 119.3 ?
C22 C23 C18 . . 118.2(2) ?
C22 C23 S2 . . 123.68(19) ?
C18 C23 S2 . . 118.15(17) ?
C15 N2 C11 . . 108.0(8) ?
C15 N2 C13 . . 112.0(9) ?
C11 N2 C13 . . 115.3(10) ?
C15 N2 C9 . . 108.4(10) ?
C11 N2 C9 . . 113.1(10) ?
C13 N2 C9 . . 99.7(9) ?
C10 C9 N2 . . 115.5(12) ?
C10 C9 H9A . . 108.4 ?
N2 C9 H9A . . 108.4 ?
C10 C9 H9B . . 108.4 ?
N2 C9 H9B . . 108.4 ?
H9A C9 H9B . . 107.5 ?
N2 C11 C12 . . 117.8(9) ?
N2 C11 H11A . . 107.9 ?
C12 C11 H11A . . 107.9 ?
N2 C11 H11B . . 107.9 ?
C12 C11 H11B . . 107.9 ?
H11A C11 H11B . . 107.2 ?
C14 C13 N2 . . 115.8(11) ?
C14 C13 H13A . . 108.3 ?
N2 C13 H13A . . 108.3 ?
C14 C13 H13B . . 108.3 ?
N2 C13 H13B . . 108.3 ?
H13A C13 H13B . . 107.4 ?
C16 C15 N2 . . 115.7(8) ?
C16 C15 H15A . . 108.4 ?
N2 C15 H15A . . 108.4 ?
C16 C15 H15B . . 108.4 ?
N2 C15 H15B . . 108.4 ?
H15A C15 H15B . . 107.4 ?
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 O3 . 1.432(2) ?
S1 O5 . 1.4325(19) ?
S1 O4 . 1.444(2) ?
S1 S2 . 2.1075(9) ?
S2 C23 . 1.774(2) ?
O1 C17 . 1.280(5) ?
O2 C17 . 1.188(5) ?
O1' C17 . 1.285(6) ?
O1' H1' . 0.8200 ?
O2' C17 . 1.217(6) ?
N1 C5 . 1.502(3) ?
N1 C7 . 1.515(3) ?
N1 C3 . 1.521(4) ?
N1 C1 . 1.525(3) ?
C1 C2 . 1.502(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 C4 . 1.502(5) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C6 . 1.488(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 C8 . 1.500(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C17 C18 . 1.511(3) ?
C18 C19 . 1.387(4) ?
C18 C23 . 1.401(3) ?
C19 C20 . 1.373(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.365(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.370(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.400(3) ?
C22 H22 . 0.9300 ?
N2 C15 . 1.495(9) ?
N2 C11 . 1.497(9) ?
N2 C13 . 1.502(9) ?
N2 C9 . 1.503(10) ?
C9 C10 . 1.496(9) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.513(9) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C14 . 1.469(9) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 C16 . 1.467(8) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 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
_geom_hbond_publ_flag
O1' H1' O1 2_677 0.82 1.62 2.436(6) 175 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 S1 S2 C23 . . . . 67.06(13) ?
O5 S1 S2 C23 . . . . -55.11(13) ?
O4 S1 S2 C23 . . . . -173.80(13) ?
C5 N1 C1 C2 . . . . 55.0(3) ?
C7 N1 C1 C2 . . . . 174.6(3) ?
C3 N1 C1 C2 . . . . -65.3(3) ?
C5 N1 C3 C4 . . . . 62.1(4) ?
C7 N1 C3 C4 . . . . -58.2(4) ?
C1 N1 C3 C4 . . . . -176.3(4) ?
C7 N1 C5 C6 . . . . -59.0(3) ?
C3 N1 C5 C6 . . . . 179.3(3) ?
C1 N1 C5 C6 . . . . 60.1(3) ?
C5 N1 C7 C8 . . . . -174.2(3) ?
C3 N1 C7 C8 . . . . -53.5(4) ?
C1 N1 C7 C8 . . . . 64.5(4) ?
O2 C17 C18 C19 . . . . 141.2(5) ?
O2' C17 C18 C19 . . . . 41.1(6) ?
O1 C17 C18 C19 . . . . -41.7(4) ?
O1' C17 C18 C19 . . . . -137.8(4) ?
O2 C17 C18 C23 . . . . -39.2(6) ?
O2' C17 C18 C23 . . . . -139.3(5) ?
O1 C17 C18 C23 . . . . 137.9(4) ?
O1' C17 C18 C23 . . . . 41.8(5) ?
C23 C18 C19 C20 . . . . 1.1(4) ?
C17 C18 C19 C20 . . . . -179.3(3) ?
C18 C19 C20 C21 . . . . 0.3(5) ?
C19 C20 C21 C22 . . . . -2.0(5) ?
C20 C21 C22 C23 . . . . 2.4(5) ?
C21 C22 C23 C18 . . . . -0.9(4) ?
C21 C22 C23 S2 . . . . 178.8(2) ?
C19 C18 C23 C22 . . . . -0.7(4) ?
C17 C18 C23 C22 . . . . 179.7(3) ?
C19 C18 C23 S2 . . . . 179.5(2) ?
C17 C18 C23 S2 . . . . -0.1(3) ?
S1 S2 C23 C22 . . . . -3.3(3) ?
S1 S2 C23 C18 . . . . 176.46(17) ?
C15 N2 C9 C10 . . . . 59.8(16) ?
C11 N2 C9 C10 . . . . -59.9(17) ?
C13 N2 C9 C10 . . . . 177.1(14) ?
C15 N2 C11 C12 . . . . 169.3(12) ?
C13 N2 C11 C12 . . . . 43.1(17) ?
C9 N2 C11 C12 . . . . -70.8(16) ?
C15 N2 C13 C14 . . . . -52.6(15) ?
C11 N2 C13 C14 . . . . 71.5(15) ?
C9 N2 C13 C14 . . . . -167.1(13) ?
C11 N2 C15 C16 . . . . -172.6(10) ?
C13 N2 C15 C16 . . . . -44.6(13) ?
C9 N2 C15 C16 . . . . 64.5(12) ?
