#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006581.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_2006581
loop_
_publ_author_name
'Hiemisch, Oliver'
'Henschel, Dagmar'
'Blaschette, Armand'
'Jones, Peter G.'
_publ_section_title
;
 Polysulfonylamines. LXXXVII. Bis(benzenesulfonamido)
 Sulfone--Dichloromethane (1/0.5)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1429
_journal_page_last               1432
_journal_paper_doi               10.1107/S010827019700704X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C12 H12 N2 O6 S3, 0.5C H2 Cl2'
_chemical_formula_sum            'C12.5 H13 Cl N2 O6 S3'
_chemical_formula_weight         418.88
_chemical_name_systematic
;
  N,N'-Di(benzenesulfonyl)sulfamide Dichloromethane Solvate (1/0.5)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                106.666(10)
_cell_angle_beta                 100.155(8)
_cell_angle_gamma                103.946(10)
_cell_formula_units_Z            4
_cell_length_a                   11.6191(14)
_cell_length_b                   12.576(2)
_cell_length_c                   13.474(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1765.6(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8740
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   'Psi-scans (XEMP; Siemens, 1994a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.856
_refine_ls_goodness_of_fit_obs   0.990
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.864
_refine_ls_restrained_S_obs      1.001
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_obs          .0411
_refine_ls_shift/esd_max         -0.103
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0941
_refine_ls_wR_factor_obs         .0833
_reflns_number_observed          3723
_reflns_number_total             6042
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1336.cif
_cod_data_source_block           batmenle
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (40 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0490P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1765.7(4)
_cod_original_formula_sum        'C12.50 H13 Cl N2 O6 S3'
_cod_database_code               2006581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 .45372(7) .45387(8) .14564(6) .0316(2) Uani d . 1 . S
S2 .23650(8) .52819(8) .10260(7) .0372(2) Uani d . 1 . S
S3 .32098(8) .78217(8) .15442(7) .0406(2) Uani d . 1 . S
O1 .5588(2) .4690(2) .1032(2) .0370(6) Uani d . 1 . O
O2 .4665(2) .5175(2) .2559(2) .0386(6) Uani d . 1 . O
O3 .1632(2) .5278(2) .0070(2) .0483(7) Uani d . 1 . O
O4 .1923(2) .4601(2) .1630(2) .0469(7) Uani d . 1 . O
O5 .3503(2) .7542(2) .0542(2) .0581(8) Uani d . 1 . O
O6 .4074(2) .8681(2) .2483(2) .0493(7) Uani d . 1 . O
N1 .3539(3) .4909(3) .0694(2) .0347(7) Uani d D 1 . N
H1 .377(3) .508(3) .028(2) .042 Uiso d D 1 . H
N2 .2904(3) .6618(3) .1857(2) .0402(8) Uani d D 1 . N
H2 .312(3) .669(3) .241(2) .048 Uiso d D 1 . H
C11 .3864(3) .3057(3) .1194(2) .0331(8) Uani d . 1 . C
C12 .3850(3) .2284(3) .0224(3) .0428(9) Uani d . 1 . C
H12 .4200 .2557 -.0278 .051 Uiso calc R 1 . H
C13 .3321(4) .1113(4) .0002(3) .0579(11) Uani d . 1 . C
H13 .3304 .0562 -.0657 .070 Uiso calc R 1 . H
C14 .2812(4) .0737(4) .0743(4) .0702(14) Uani d . 1 . C
H14 .2437 -.0074 .0581 .084 Uiso calc R 1 . H
C15 .2839(4) .1512(4) .1708(3) .0609(12) Uani d . 1 . C
H15 .2494 .1237 .2211 .073 Uiso calc R 1 . H
C16 .3370(3) .2692(3) .1944(3) .0458(10) Uani d . 1 . C
H16 .3396 .3240 .2607 .055 Uiso calc R 1 . H
C21 .1821(3) .8142(3) .1394(3) .0381(9) Uani d . 1 . C
C22 .0945(4) .7685(3) .0407(3) .0573(11) Uani d . 1 . C
H22 .1079 .7175 -.0203 .069 Uiso calc R 1 . H
C23 -.0126(4) .7990(4) .0335(4) .0736(15) Uani d . 1 . C
H23 -.0737 .7687 -.0330 .088 Uiso calc R 1 . H
C24 -.0306(4) .8722(4) .1214(4) .0655(13) Uani d . 1 . C
H24 -.1040 .8934 .1148 .079 Uiso calc R 1 . H
C25 .0532(4) .9156(3) .2181(3) .0556(11) Uani d . 1 . C
H25 .0380 .9658 .2785 .067 Uiso calc R 1 . H
C26 .1605(3) .8868(3) .2286(3) .0439(9) Uani d . 1 . C
H26 .2195 .9164 .2963 .053 Uiso calc R 1 . H
S1' .41548(7) .81258(8) .50259(6) .0306(2) Uani d . 1 . S
S2' .65762(7) .78469(8) .51534(6) .0342(2) Uani d . 1 . S
S3' .72822(9) .80136(9) .31956(7) .0425(3) Uani d . 1 . S
O1' .3733(2) .9099(2) .5003(2) .0386(6) Uani d . 1 . O
O2' .3761(2) .7104(2) .4090(2) .0358(6) Uani d . 1 . O
O3' .7782(2) .8607(2) .5683(2) .0472(7) Uani d . 1 . O
O4' .6054(2) .6862(2) .5421(2) .0422(6) Uani d . 1 . O
O5' .7621(3) .9235(2) .3736(2) .0658(8) Uani d . 1 . O
O6' .6541(2) .7476(2) .2117(2) .0567(7) Uani d . 1 . O
N1' .5675(2) .8673(2) .5341(2) .0321(7) Uani d D 1 . N
H1' .584(3) .923(2) .522(3) .038 Uiso d D 1 . H
N2' .6463(2) .7368(3) .3876(2) .0385(8) Uani d D 1 . N
H2' .598(3) .680(2) .357(3) .046 Uiso d D 1 . H
C11' .3822(3) .7698(3) .6099(2) .0325(8) Uani d . 1 . C
C12' .4003(3) .8542(4) .7080(3) .0472(10) Uani d . 1 . C
H12' .4322 .9347 .7182 .057 Uiso calc R 1 . H
C13' .3709(4) .8187(4) .7907(3) .0589(12) Uani d . 1 . C
H13' .3832 .8755 .8590 .071 Uiso calc R 1 . H
C14' .3244(4) .7033(4) .7756(3) .0581(12) Uani d . 1 . C
H14' .3037 .6804 .8331 .070 Uiso calc R 1 . H
C15' .3069(3) .6191(4) .6774(3) .0554(11) Uani d . 1 . C
H15' .2744 .5388 .6675 .067 Uiso calc R 1 . H
C16' .3372(3) .6526(3) .5936(3) .0459(10) Uani d . 1 . C
H16' .3270 .5957 .5260 .055 Uiso calc R 1 . H
C21' .8588(3) .7556(3) .3309(3) .0394(9) Uani d . 1 . C
C22' .9599(3) .8171(4) .4193(3) .0636(13) Uani d . 1 . C
H22' .9593 .8851 .4728 .076 Uiso calc R 1 . H
C23' 1.0603(4) .7782(5) .4281(3) .081(2) Uani d . 1 . C
H23' 1.1298 .8194 .4881 .097 Uiso calc R 1 . H
C24' 1.0611(4) .6804(5) .3509(4) .0722(14) Uani d . 1 . C
H24' 1.1308 .6536 .3584 .087 Uiso calc R 1 . H
C25' .9616(3) .6200(4) .2620(3) .0560(11) Uani d . 1 . C
H25' .9637 .5530 .2081 .067 Uiso calc R 1 . H
C26' .8601(3) .6575(3) .2525(3) .0419(9) Uani d . 1 . C
H26' .7909 .6162 .1922 .050 Uiso calc R 1 . H
C99 .0575(14) .3072(14) .2976(10) .178(10) Uani d PDU .50 1 C
H99A .1384 .2942 .3139 .213 Uiso calc PR .50 1 H
H99B .0513 .3351 .2358 .213 Uiso calc PR .50 1 H
Cl1 -.0628(5) .1752(6) .2663(5) .131(2) Uani d PD .50 1 Cl
Cl2 .0437(5) .4068(6) .4051(6) .148(2) Uani d PD .50 1 Cl
C99' -.0128(15) .2741(18) .3423(13) .210(10) Uani d PDU .50 2 C
H99C -.0156 .2229 .3862 .252 Uiso calc PR .50 2 H
H99D -.0841 .3037 .3460 .252 Uiso calc PR .50 2 H
Cl1' .1074(6) .3845(7) .4035(8) .182(3) Uani d PD .50 2 Cl
Cl2' -.0395(7) .1892(8) .2176(5) .142(3) Uani d PD .50 2 Cl
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 S1 O2 119.57(13) y
O1 S1 N1 104.36(13) y
O2 S1 N1 108.49(14) y
O1 S1 C11 109.01(15) y
O2 S1 C11 109.37(14) y
N1 S1 C11 105.0(2) y
O3 S2 O4 123.2(2) y
O3 S2 N2 108.0(2) y
O4 S2 N2 105.63(15) y
O3 S2 N1 105.27(14) y
O4 S2 N1 106.98(15) y
N2 S2 N1 106.8(2) y
O5 S3 O6 121.1(2) y
O5 S3 N2 107.8(2) y
O6 S3 N2 104.15(15) y
O5 S3 C21 109.4(2) y
O6 S3 C21 108.9(2) y
N2 S3 C21 104.1(2) y
S2 N1 S1 124.8(2) y
S2 N2 S3 126.8(2) y
C16 C11 C12 122.3(3) ?
C16 C11 S1 120.0(3) ?
C12 C11 S1 117.7(3) ?
C13 C12 C11 118.5(3) ?
C12 C13 C14 119.7(4) ?
C15 C14 C13 121.4(4) ?
C14 C15 C16 119.7(4) ?
C15 C16 C11 118.5(4) ?
C26 C21 C22 120.3(4) ?
C26 C21 S3 118.4(3) ?
C22 C21 S3 121.2(3) ?
C23 C22 C21 118.5(4) ?
C24 C23 C22 120.2(4) ?
C25 C24 C23 121.7(4) ?
C24 C25 C26 119.8(4) ?
C25 C26 C21 119.5(4) ?
O1' S1' O2' 119.57(14) y
O1' S1' N1' 103.99(14) y
O2' S1' N1' 109.03(14) y
O1' S1' C11' 109.89(15) y
O2' S1' C11' 107.8(2) y
N1' S1' C11' 105.70(14) y
O3' S2' O4' 122.6(2) y
O3' S2' N2' 108.25(14) y
O4' S2' N2' 106.37(15) y
O3' S2' N1' 105.4(2) y
O4' S2' N1' 106.10(14) y
N2' S2' N1' 107.4(2) y
O5' S3' O6' 121.7(2) y
O5' S3' N2' 107.3(2) y
O6' S3' N2' 103.5(2) y
O5' S3' C21' 109.7(2) y
O6' S3' C21' 109.0(2) y
N2' S3' C21' 104.0(2) y
S2' N1' S1' 122.7(2) y
S2' N2' S3' 127.3(2) y
C26' C21' C22' 120.6(4) ?
C26' C21' S3' 119.5(3) ?
C22' C21' S3' 119.9(3) ?
C23' C22' C21' 119.1(4) ?
C24' C23' C22' 120.4(4) ?
C23' C24' C25' 120.8(4) ?
C26' C25' C24' 119.5(4) ?
C25' C26' C21' 119.7(3) ?
C16' C11' C12' 121.7(3) ?
C16' C11' S1' 119.0(3) ?
C12' C11' S1' 119.3(3) ?
C11' C16' C15' 118.9(3) ?
C16' C15' C14' 119.6(4) ?
C13' C14' C15' 120.8(4) ?
C14' C13' C12' 120.7(4) ?
C13' C12' C11' 118.4(4) ?
Cl2 C99 Cl1 107.9(7) ?
Cl2' C99' Cl1' 123.8(14) ?
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 O1 . 1.432(2) y
S1 O2 . 1.432(2) y
S1 N1 . 1.653(3) y
S1 C11 . 1.741(3) y
S2 O3 . 1.411(2) y
S2 O4 . 1.412(2) y
S2 N2 . 1.623(3) y
S2 N1 . 1.639(3) y
S3 O5 . 1.418(2) y
S3 O6 . 1.422(2) y
S3 N2 . 1.660(3) y
S3 C21 . 1.747(4) y
C11 C16 . 1.381(4) ?
C11 C12 . 1.382(4) ?
C12 C13 . 1.373(5) ?
C13 C14 . 1.383(6) ?
C14 C15 . 1.373(6) ?
C15 C16 . 1.379(5) ?
C21 C26 . 1.388(5) ?
C21 C22 . 1.392(5) ?
C22 C23 . 1.383(6) ?
C23 C24 . 1.360(6) ?
C24 C25 . 1.354(5) ?
C25 C26 . 1.375(5) ?
S1' O1' . 1.430(2) y
S1' O2' . 1.426(2) y
S1' N1' . 1.660(3) y
S1' C11' . 1.753(3) y
S2' O3' . 1.413(2) y
S2' O4' . 1.416(2) y
S2' N2' . 1.622(3) y
S2' N1' . 1.645(3) y
S3' O5' . 1.418(3) y
S3' O6' . 1.423(2) y
S3' N2' . 1.663(3) y
S3' C21' . 1.745(4) y
C21' C26' . 1.380(5) ?
C21' C22' . 1.392(5) ?
C22' C23' . 1.368(6) ?
C23' C24' . 1.368(6) ?
C24' C25' . 1.383(5) ?
C25' C26' . 1.372(5) ?
C11' C16' . 1.378(5) ?
C11' C12' . 1.381(4) ?
C16' C15' . 1.384(5) ?
C15' C14' . 1.383(5) ?
C14' C13' . 1.361(6) ?
C13' C12' . 1.380(5) ?
C99 Cl2 . 1.683(13) ?
C99 Cl1 . 1.778(14) ?
C99' Cl2' . 1.640(14) ?
C99' Cl1' . 1.60(2) ?
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
N1 H1 O1 2_665 0.73(2) 2.10(2) 2.819(3) 172(4) y
N1' H1' O1' 2_676 0.74(2) 2.17(2) 2.911(4) 175(4) y
N2 H2 O2' . 0.72(2) 2.11(2) 2.830(3) 174(4) y
N2' H2' O2 . 0.74(2) 2.13(2) 2.868(3) 174(4) y
C22 H22 O3 . 0.95 2.72 3.242(5) 115 y
C22' H22' O3' . 0.95 2.65 3.195(4) 117 y
C26' H26' O1 . 0.95 2.71 3.564(4) 151 y
C12 H12 O6' 2_665 0.95 2.46 3.217(4) 137 y
C12' H12' O6 2_676 0.95 2.58 3.483(5) 159 y
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
O3 S2 N1 S1 -167.8(2)
O4 S2 N1 S1 -35.1(3)
N2 S2 N1 S1 77.6(2)
O1 S1 N1 S2 -160.3(2)
O2 S1 N1 S2 -31.8(3)
C11 S1 N1 S2 85.0(2)
O3 S2 N2 S3 -29.5(3)
O4 S2 N2 S3 -163.0(2)
N1 S2 N2 S3 83.3(3)
O5 S3 N2 S2 -28.0(3)
O6 S3 N2 S2 -157.8(2)
C21 S3 N2 S2 88.1(3)
O1 S1 C11 C16 142.7(3)
O2 S1 C11 C16 10.3(3)
N1 S1 C11 C16 -106.0(3)
O1 S1 C11 C12 -37.1(3)
O2 S1 C11 C12 -169.5(3)
N1 S1 C11 C12 74.2(3)
C16 C11 C12 C13 0.3(5)
S1 C11 C12 C13 -179.9(3)
C11 C12 C13 C14 0.3(6)
C12 C13 C14 C15 -0.9(7)
C13 C14 C15 C16 0.7(7)
C14 C15 C16 C11 -0.1(6)
C12 C11 C16 C15 -0.5(5)
S1 C11 C16 C15 179.8(3)
O5 S3 C21 C26 -154.2(3)
O6 S3 C21 C26 -19.8(3)
N2 S3 C21 C26 90.8(3)
O5 S3 C21 C22 25.7(3)
O6 S3 C21 C22 160.1(3)
N2 S3 C21 C22 -89.2(3)
C26 C21 C22 C23 1.2(6)
S3 C21 C22 C23 -178.7(3)
C21 C22 C23 C24 0.1(7)
C22 C23 C24 C25 -1.1(7)
C23 C24 C25 C26 0.8(7)
C24 C25 C26 C21 0.6(6)
C22 C21 C26 C25 -1.6(5)
S3 C21 C26 C25 178.4(3)
O3' S2' N2' S3' -25.6(3)
O4' S2' N2' S3' -159.0(2)
N1' S2' N2' S3' 87.8(3)
O5' S3' N2' S2' -29.5(3)
O6' S3' N2' S2' -159.3(2)
C21' S3' N2' S2' 86.8(3)
O3' S2' N1' S1' -170.1(2)
O4' S2' N1' S1' -38.8(2)
N2' S2' N1' S1' 74.6(2)
O2' S1' N1' S2' -34.5(2)
O1' S1' N1' S2' -163.1(2)
C11' S1' N1' S2' 81.2(2)
O5' S3' C21' C26' -152.9(3)
O6' S3' C21' C26' -17.3(3)
N2' S3' C21' C26' 92.6(3)
O5' S3' C21' C22' 28.0(4)
O6' S3' C21' C22' 163.5(3)
N2' S3' C21' C22' -86.6(3)
C26' C21' C22' C23' -0.7(6)
S3' C21' C22' C23' 178.5(3)
C21' C22' C23' C24' 0.1(7)
C22' C23' C24' C25' 0.9(7)
C23' C24' C25' C26' -1.3(7)
C24' C25' C26' C21' 0.7(6)
C22' C21' C26' C25' 0.3(5)
S3' C21' C26' C25' -178.8(3)
O2' S1' C11' C16' 5.6(3)
O1' S1' C11' C16' 137.4(3)
N1' S1' C11' C16' -110.9(3)
O2' S1' C11' C12' -173.6(3)
O1' S1' C11' C12' -41.7(3)
N1' S1' C11' C12' 69.9(3)
C12' C11' C16' C15' 1.4(5)
S1' C11' C16' C15' -177.8(3)
C11' C16' C15' C14' -1.1(6)
C16' C15' C14' C13' 0.0(6)
C15' C14' C13' C12' 0.7(6)
C14' C13' C12' C11' -0.4(6)
C16' C11' C12' C13' -0.6(5)
S1' C11' C12' C13' 178.5(3)
