#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:06:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180287 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150142.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_7150142
loop_
_publ_author_name
'Marsman, Albert W.'
'van Poecke, Bart L. A.'
'Jenneskens, Leonardus W.'
'Spek, Anthony L.'
'Lutz, Egbertus T. G.'
'van der Maas, Joop H.'
_publ_section_title
;
 4-(Tetrahydro-4H-thiopyran-1-oxide-4-ylidene)-cyclohexanone oxime in
 the solid-state. A two-dimensional network of enantiomorphous chains
 interconnected by weak hydrogen bonds.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1402
_journal_page_last               1409
_journal_paper_doi               10.1039/b500527b
_journal_volume                  3
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C11 H17 N O2 S), 0.5(C6 H6)'
_chemical_formula_sum            'C25 H37 N2 O4 S2'
_chemical_formula_weight         493.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.839(8)
_cell_angle_beta                 95.947(6)
_cell_angle_gamma                94.025(7)
_cell_formula_units_Z            2
_cell_length_a                   5.0885(3)
_cell_length_b                   15.5224(17)
_cell_length_c                   16.5379(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1260.9(2)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4T
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7139
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[²(FO²)+(0.1000P)²+4.6080P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                3386
_reflns_number_total             5799
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b500527b.txt
_cod_data_source_block           s1686a
_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.

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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 
;
_cod_database_code               7150142
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S1' S Uani 0.8130(3) 0.25987(9) 0.19739(9) 1.000 0.0322(4)
O1 O Uani 0.2625(9) 0.7514(3) 0.5077(3) 1.000 0.0529(17)
O1' O Uani 1.1120(7) 0.2643(3) 0.1982(2) 1.000 0.0353(11)
N1 N Uani 0.2975(12) 0.7452(4) 0.4250(4) 1.000 0.060(2)
C1 C Uani 0.4103(19) 0.6704(6) 0.4000(5) 1.000 0.076(3)
C2 C Uani 0.493(2) 0.6020(6) 0.4462(5) 1.000 0.084(4)
C2' C Uani 0.7619(10) 0.3037(4) 0.3041(3) 1.000 0.0314(17)
C3 C Uani 0.7456(17) 0.5727(5) 0.4284(4) 1.000 0.062(3)
C3' C Uani 0.9157(11) 0.3941(4) 0.3412(3) 1.000 0.0340(17)
C4 C Uani 0.7622(16) 0.5434(4) 0.3351(4) 1.000 0.052(2)
C4' C Uani 0.8360(11) 0.4650(4) 0.2972(3) 1.000 0.0337(17)
C5 C Uani 0.6939(19) 0.6178(5) 0.2928(5) 1.000 0.072(3)
C5' C Uani 0.8707(11) 0.4398(3) 0.2047(3) 1.000 0.0303(17)
C6 C Uani 0.444(2) 0.6487(6) 0.3082(6) 1.000 0.088(4)
C6' C Uani 0.7101(11) 0.3529(4) 0.1585(3) 1.000 0.0332(17)
S11' S Uani 0.7733(3) -0.08750(10) 0.56513(9) 1.000 0.0361(4)
O11 O Uani 0.2345(9) 0.1582(3) 1.0547(3) 1.000 0.0559(17)
O11' O Uani 1.0705(7) -0.0919(3) 0.5680(2) 1.000 0.0375(11)
N11 N Uani 0.2904(10) 0.2086(4) 0.9991(4) 1.000 0.051(2)
C11 C Uani 0.3622(10) 0.1532(4) 0.9310(4) 1.000 0.0414(19)
C12 C Uani 0.3917(11) 0.0576(4) 0.9159(4) 1.000 0.0398(19)
C12' C Uani 0.6898(11) -0.1193(4) 0.6582(4) 1.000 0.0380(19)
C13 C Uani 0.6772(11) 0.0402(4) 0.8957(4) 1.000 0.0384(19)
C13' C Uani 0.8584(11) -0.0653(4) 0.7365(4) 1.000 0.0330(17)
C14 C Uani 0.7404(10) 0.0787(4) 0.8234(3) 1.000 0.0304(16)
C14' C Uani 0.8204(10) 0.0326(3) 0.7529(3) 1.000 0.0276(16)
C15 C Uani 0.7111(10) 0.1775(4) 0.8423(4) 1.000 0.0362(17)
C15' C Uani 0.8903(10) 0.0720(4) 0.6818(3) 1.000 0.0307(17)
C16 C Uani 0.4329(11) 0.1976(4) 0.8643(4) 1.000 0.0406(17)
C16' C Uani 0.7252(10) 0.0277(4) 0.5990(3) 1.000 0.0334(17)
C20 C Uani 0.102(3) 0.5758(7) 0.0523(7) 1.000 0.093(4)
C21 C Uani 0.118(3) 0.4255(8) -0.0006(8) 1.000 0.092(5)
C22 C Uani 0.2182(16) 0.5008(12) 0.0513(7) 1.000 0.090(5)
H1 H Uiso 0.14910 0.81800 0.53510 1.000 0.10
H2A H Uiso 0.50030 0.62680 0.50580 1.000 0.1010
H2B H Uiso 0.35980 0.55140 0.43130 1.000 0.1010
H3A H Uiso 0.77880 0.52360 0.45420 1.000 0.0750
H3B H Uiso 0.88300 0.62070 0.45280 1.000 0.0750
H5A H Uiso 0.83060 0.66710 0.31230 1.000 0.0860
H5B H Uiso 0.69430 0.59700 0.23300 1.000 0.0860
H6A H Uiso 0.30400 0.60370 0.27840 1.000 0.1060
H6B H Uiso 0.42420 0.70140 0.28660 1.000 0.1060
H21' H Uiso 0.57410 0.30910 0.30680 1.000 0.0380
H22' H Uiso 0.81640 0.26240 0.33730 1.000 0.0380
H31' H Uiso 0.88880 0.41260 0.39950 1.000 0.0410
H32' H Uiso 1.10360 0.38840 0.33900 1.000 0.0410
H51' H Uiso 1.05710 0.43440 0.19920 1.000 0.0370
H52' H Uiso 0.81660 0.48700 0.17880 1.000 0.0370
H61' H Uiso 0.72990 0.34260 0.09950 1.000 0.0400
H62' H Uiso 0.52370 0.35800 0.16430 1.000 0.0400
H11 H Uiso 0.12530 0.20640 1.09670 1.000 0.8(4)
H12A H Uiso 0.26380 0.02570 0.86940 1.000 0.0480
H12B H Uiso 0.35740 0.03620 0.96500 1.000 0.0480
H12C H Uiso 0.50430 -0.11160 0.66350 1.000 0.0460
H12D H Uiso 0.71320 -0.18170 0.65310 1.000 0.0460
H13A H Uiso 0.81390 -0.08790 0.78400 1.000 0.0400
H13B H Uiso 1.04390 -0.07290 0.73110 1.000 0.0400
H13C H Uiso 0.80360 0.06690 0.94440 1.000 0.0460
H13D H Uiso 0.69220 -0.02320 0.88210 1.000 0.0460
H15A H Uiso 1.07660 0.06660 0.67590 1.000 0.0370
H15B H Uiso 0.86510 0.13470 0.69510 1.000 0.0370
H15C H Uiso 0.74530 0.20040 0.79400 1.000 0.0430
H15D H Uiso 0.84200 0.20750 0.88870 1.000 0.0430
H16A H Uiso 0.77200 0.05850 0.55670 1.000 0.0400
H16B H Uiso 0.53900 0.03330 0.60470 1.000 0.0400
H16C H Uiso 0.42830 0.26120 0.88320 1.000 0.0480
H16D H Uiso 0.30430 0.17690 0.81490 1.000 0.0480
H20 H Uiso 0.17390 0.62860 0.08900 1.000 0.1120
H21 H Uiso 0.19970 0.37370 -0.00090 1.000 0.1100
H22 H Uiso 0.37140 0.50180 0.08760 1.000 0.1080
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' S1' C2' 105.0(2) . . . yes
O1' S1' C6' 106.0(3) . . . yes
C2' S1' C6' 96.3(3) . . . yes
C12' S11' C16' 96.4(3) . . . yes
O11' S11' C16' 106.1(3) . . . yes
O11' S11' C12' 104.8(2) . . . yes
N1 O1 H1 110.70 . . . no
N11 O11 H11 98.87 . . . no
O1 N1 C1 106.6(6) . . . yes
O11 N11 C11 107.3(5) . . . yes
C2 C1 C6 115.0(8) . . . no
N1 C1 C2 130.9(7) . . . yes
N1 C1 C6 114.0(8) . . . yes
C1 C2 C3 112.7(8) . . . no
S1' C2' C3' 112.6(4) . . . yes
C2 C3 C4 112.6(7) . . . no
C2' C3' C4' 113.7(4) . . . no
C3 C4 C4' 124.6(6) . . . no
C3 C4 C5 109.8(6) . . . no
C4' C4 C5 125.5(6) . . . no
C3' C4' C5' 111.7(5) . . . no
C3' C4' C4 124.5(5) . . . no
C4 C4' C5' 123.6(5) . . . no
C4 C5 C6 113.5(8) . . . no
C4' C5' C6' 112.9(4) . . . no
C1 C6 C5 112.7(8) . . . no
S1' C6' C5' 112.3(4) . . . yes
C1 C2 H2B 108.97 . . . no
C3 C2 H2A 109.18 . . . no
C3 C2 H2B 109.19 . . . no
C1 C2 H2A 108.96 . . . no
H2A C2 H2B 107.72 . . . no
S1' C2' H22' 109.04 . . . no
C3' C2' H21' 109.02 . . . no
S1' C2' H21' 109.01 . . . no
C3' C2' H22' 109.12 . . . no
H21' C2' H22' 107.95 . . . no
C4 C3 H3B 108.97 . . . no
H3A C3 H3B 107.92 . . . no
C2 C3 H3A 109.11 . . . no
C2 C3 H3B 109.06 . . . no
C4 C3 H3A 109.10 . . . no
C2' C3' H32' 108.87 . . . no
C4' C3' H31' 108.81 . . . no
C4' C3' H32' 108.79 . . . no
C2' C3' H31' 108.78 . . . no
H31' C3' H32' 107.71 . . . no
H5A C5 H5B 107.71 . . . no
C6 C5 H5A 108.82 . . . no
C4 C5 H5A 108.86 . . . no
C4 C5 H5B 108.94 . . . no
C6 C5 H5B 108.87 . . . no
H51' C5' H52' 107.82 . . . no
C4' C5' H52' 108.93 . . . no
C6' C5' H51' 108.99 . . . no
C4' C5' H51' 109.03 . . . no
C6' C5' H52' 109.02 . . . no
C1 C6 H6B 109.00 . . . no
C5 C6 H6A 109.21 . . . no
C5 C6 H6B 109.24 . . . no
H6A C6 H6B 107.61 . . . no
C1 C6 H6A 108.98 . . . no
C5' C6' H61' 109.12 . . . no
C5' C6' H62' 109.12 . . . no
S1' C6' H61' 109.17 . . . no
S1' C6' H62' 109.14 . . . no
H61' C6' H62' 107.91 . . . no
N11 C11 C12 129.4(6) . . . yes
N11 C11 C16 114.3(6) . . . yes
C12 C11 C16 116.1(5) . . . no
C11 C12 C13 109.8(5) . . . no
S11' C12' C13' 112.5(4) . . . yes
C12 C13 C14 110.4(5) . . . no
C12' C13' C14' 112.9(5) . . . no
C13 C14 C15 110.6(5) . . . no
C14' C14 C15 124.6(5) . . . no
C13 C14 C14' 124.7(5) . . . no
C13' C14' C15' 111.6(4) . . . no
C14 C14' C15' 124.5(5) . . . no
C13' C14' C14 123.9(5) . . . no
C14 C15 C16 111.8(5) . . . no
C14' C15' C16' 113.1(5) . . . no
C11 C16 C15 110.3(5) . . . no
S11' C16' C15' 112.7(4) . . . yes
C11 C12 H12A 109.69 . . . no
C11 C12 H12B 109.73 . . . no
C13 C12 H12A 109.64 . . . no
C13 C12 H12B 109.74 . . . no
H12A C12 H12B 108.21 . . . no
S11' C12' H12C 109.09 . . . no
S11' C12' H12D 109.14 . . . no
C13' C12' H12C 109.02 . . . no
C13' C12' H12D 109.10 . . . no
H12C C12' H12D 107.88 . . . no
C12 C13 H13C 109.53 . . . no
C12 C13 H13D 109.54 . . . no
C14 C13 H13C 109.58 . . . no
C14 C13 H13D 109.65 . . . no
H13C C13 H13D 108.10 . . . no
C12' C13' H13A 108.99 . . . no
C12' C13' H13B 108.98 . . . no
C14' C13' H13A 109.06 . . . no
C14' C13' H13B 109.06 . . . no
H13A C13' H13B 107.73 . . . no
C14 C15 H15C 109.21 . . . no
C14 C15 H15D 109.22 . . . no
C16 C15 H15C 109.30 . . . no
C16 C15 H15D 109.24 . . . no
H15C C15 H15D 107.98 . . . no
C14' C15' H15A 108.90 . . . no
C14' C15' H15B 108.93 . . . no
C16' C15' H15A 108.92 . . . no
C16' C15' H15B 109.02 . . . no
H15A C15' H15B 107.81 . . . no
C11 C16 H16C 109.60 . . . no
C11 C16 H16D 109.71 . . . no
C15 C16 H16C 109.59 . . . no
C15 C16 H16D 109.58 . . . no
H16C C16 H16D 108.05 . . . no
S11' C16' H16A 109.12 . . . no
S11' C16' H16B 109.12 . . . no
C15' C16' H16A 108.98 . . . no
C15' C16' H16B 109.03 . . . no
H16A C16' H16B 107.77 . . . no
C21 C20 C22 119.7(11) 2_565 . . no
C20 C21 C22 119.5(13) 2_565 . . no
C20 C22 C21 120.8(11) . . . no
C22 C20 H20 120.29 . . . no
C21 C20 H20 119.96 2_565 . . no
C22 C21 H21 120.30 . . . no
C20 C21 H21 120.24 2_565 . . no
C20 C22 H22 119.61 . . . no
C21 C22 H22 119.59 . . . no
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
S1' O1' 1.517(4) . . yes
S1' C2' 1.798(5) . . yes
S1' C6' 1.795(6) . . yes
S11' C12' 1.799(7) . . yes
S11' C16' 1.793(6) . . yes
S11' O11' 1.515(4) . . yes
O1 N1 1.381(8) . . yes
O1 H1 1.2397 . . no
O11 N11 1.372(8) . . yes
O11 H11 1.1218 . . no
N1 C1 1.333(11) . . yes
N11 C11 1.357(9) . . yes
C1 C2 1.498(13) . . no
C1 C6 1.511(13) . . no
C2 C3 1.431(13) . . no
C2' C3' 1.524(8) . . no
C3 C4 1.522(9) . . no
C3' C4' 1.504(8) . . no
C4 C5 1.520(10) . . no
C4 C4' 1.337(9) . . no
C4' C5' 1.524(7) . . no
C5 C6 1.418(14) . . no
C5' C6' 1.526(8) . . no
C2 H2A 0.9710 . . no
C2 H2B 0.9704 . . no
C2' H22' 0.9691 . . no
C2' H21' 0.9699 . . no
C3 H3B 0.9704 . . no
C3 H3A 0.9691 . . no
C3' H32' 0.9700 . . no
C3' H31' 0.9699 . . no
C5 H5A 0.9709 . . no
C5 H5B 0.9700 . . no
C5' H51' 0.9698 . . no
C5' H52' 0.9692 . . no
C6 H6B 0.9700 . . no
C6 H6A 0.9709 . . no
C6' H62' 0.9701 . . no
C6' H61' 0.9701 . . no
C11 C12 1.470(9) . . no
C11 C16 1.485(9) . . no
C12 C13 1.553(8) . . no
C12' C13' 1.517(9) . . no
C13 C14 1.503(8) . . no
C13' C14' 1.513(8) . . no
C14 C14' 1.344(7) . . no
C14 C15 1.517(9) . . no
C14' C15' 1.503(7) . . no
C15 C16 1.534(8) . . no
C15' C16' 1.522(7) . . no
C12 H12A 0.9705 . . no
C12 H12B 0.9702 . . no
C12' H12C 0.9702 . . no
C12' H12D 0.9703 . . no
C13 H13C 0.9701 . . no
C13 H13D 0.9699 . . no
C13' H13A 0.9693 . . no
C13' H13B 0.9702 . . no
C15 H15C 0.9701 . . no
C15 H15D 0.9701 . . no
C15' H15A 0.9705 . . no
C15' H15B 0.9697 . . no
C16 H16C 0.9698 . . no
C16 H16D 0.9705 . . no
C16' H16A 0.9705 . . no
C16' H16B 0.9698 . . no
C20 C22 1.34(2) . . no
C20 C21 1.33(2) . 2_565 no
C21 C22 1.32(2) . . no
C20 H20 0.9299 . . no
C21 H21 0.9300 . . no
C22 H22 0.9303 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S11' O1 3.381(5) . 1_545 no
S1' H11 2.4711 . 1_654 no
S11' H1 2.5143 . 1_645 no
O1 O11' 2.706(6) . 1_465 no
O1 C12' 3.316(8) . 1_565 no
O1 S11' 3.381(5) . 1_565 no
O1 C2' 3.418(7) . 2_666 no
O1' O11 2.729(6) . 1_654 no
O11 O1' 2.729(6) . 1_456 no
O11 C13 3.406(8) . 2_657 no
O11' C16' 3.373(6) . 2_756 no
O11' O1 2.706(6) . 1_645 no
O1 H3B 2.6339 . 1_455 no
O1 H2A 2.3485 . . no
O1 H22' 2.6876 . 2_666 no
O1' H32' 2.6783 . . no
O1' H21' 2.7529 . 1_655 no
O1' H11 1.7296 . 1_654 no
O1' H51' 2.6711 . . no
O1' H13A 2.8647 . 2_756 no
O1' H62' 2.6451 . 1_655 no
O11 H12B 2.2996 . . no
O11 H13C 2.7802 . 1_455 no
O11 H13D 2.5739 . 2_657 no
O11' H12C 2.6547 . 1_655 no
O11' H15A 2.6954 . . no
O11' H16B 2.8903 . 1_655 no
O11' H13B 2.6662 . . no
O11' H16A 2.4338 . 2_756 no
O11' H1 1.4824 . 1_645 no
N1 H3B 2.9014 . 1_455 no
N1 H5A 2.8744 . 1_455 no
N11 H21 2.6357 . 1_556 no
N11 H15D 2.7672 . 1_455 no
C2' O1 3.418(7) . 2_666 no
C5' C22 3.496(13) . 1_655 no
C11 C14 3.453(8) . 1_455 no
C11 C15 3.562(8) . 1_455 no
C12 C14 3.571(8) . 1_455 no
C12' O1 3.316(8) . 1_545 no
C13 O11 3.406(8) . 2_657 no
C14 C12 3.571(8) . 1_655 no
C14 C11 3.453(8) . 1_655 no
C15 C11 3.562(8) . 1_655 no
C16' O11' 3.373(6) . 2_756 no
C22 C22 3.479(13) . 2_665 no
C22 C5' 3.496(13) . 1_455 no
C1 H3B 3.0085 . 1_455 no
C3 H31' 2.5950 . . no
C3' H3A 2.6106 . . no
C5 H52' 2.6052 . . no
C5' H5B 2.6203 . . no
C11 H15D 2.8980 . 1_455 no
C12 H13C 3.0856 . 1_455 no
C12 H12B 2.9401 . 2_657 no
C13 H12B 2.8308 . 2_657 no
C13 H13A 2.5842 . . no
C13 H12A 3.0772 . 1_655 no
C13' H13D 2.5963 . . no
C13' H12A 2.8902 . 1_655 no
C14 H12A 2.9180 . 1_655 no
C14' H12A 2.8353 . 1_655 no
C15 H20 2.9643 . 2_666 no
C15 H15B 2.5945 . . no
C15 H16D 3.0988 . 1_655 no
C15' H15C 2.6089 . . no
C15' H16D 2.9832 . 1_655 no
C16 H15D 3.0848 . 1_455 no
C21 H61' 3.0925 . 1_455 no
C22 H51' 3.0223 . 1_455 no
H1 O11' 1.4824 . 1_465 no
H1 S11' 2.5143 . 1_465 no
H2A O1 2.3485 . . no
H2B H3A 2.5651 . 2_666 no
H3A H2B 2.5651 . 2_666 no
H3A C3' 2.6106 . . no
H3A H31' 1.9100 . . no
H3B N1 2.9014 . 1_655 no
H3B H5A 2.5751 . . no
H3B O1 2.6339 . 1_655 no
H3B C1 3.0085 . 1_655 no
H5A H3B 2.5751 . . no
H5A N1 2.8744 . 1_655 no
H5B C5' 2.6203 . . no
H5B H52' 1.9211 . . no
H6B H15C 2.3861 . 2_666 no
H11 O1' 1.7296 . 1_456 no
H11 S1' 2.4711 . 1_456 no
H12A C13 3.0772 . 1_455 no
H12A C13' 2.8902 . 1_455 no
H12A H13B 2.5494 . 1_455 no
H12A C14' 2.8353 . 1_455 no
H12A C14 2.9180 . 1_455 no
H12B H13C 2.5716 . 2_657 no
H12B H12B 2.2734 . 2_657 no
H12B O11 2.2996 . . no
H12B C13 2.8308 . 2_657 no
H12B C12 2.9401 . 2_657 no
H12C O11' 2.6547 . 1_455 no
H13A O1' 2.8647 . 2_756 no
H13A C13 2.5842 . . no
H13A H13D 1.8962 . . no
H13B O11' 2.6662 . . no
H13B H12A 2.5494 . 1_655 no
H13B H15A 2.5317 . . no
H13C C12 3.0856 . 1_655 no
H13C O11 2.7802 . 1_655 no
H13C H12B 2.5716 . 2_657 no
H13C H15D 2.5536 . . no
H13D O11 2.5739 . 2_657 no
H13D C13' 2.5963 . . no
H13D H13A 1.8962 . . no
H15A O11' 2.6954 . . no
H15A H13B 2.5317 . . no
H15B C15 2.5945 . . no
H15B H15C 1.9077 . . no
H15C H15B 1.9077 . . no
H15C H6B 2.3861 . 2_666 no
H15C C15' 2.6089 . . no
H15D N11 2.7672 . 1_655 no
H15D C16 3.0848 . 1_655 no
H15D C11 2.8980 . 1_655 no
H15D H20 2.4966 . 2_666 no
H15D H13C 2.5536 . . no
H16A O11' 2.4338 . 2_756 no
H16B O11' 2.8903 . 1_455 no
H16C H20 2.4913 . 2_666 no
H16D C15' 2.9832 . 1_455 no
H16D C15 3.0988 . 1_455 no
H20 H15D 2.4966 . 2_666 no
H20 C15 2.9643 . 2_666 no
H20 H16C 2.4913 . 2_666 no
H21 N11 2.6357 . 1_554 no
H21' O1' 2.7529 . 1_455 no
H22' O1 2.6876 . 2_666 no
H31' H3A 1.9100 . . no
H31' C3 2.5950 . . no
H32' O1' 2.6783 . . no
H32' H51' 2.5603 . . no
H51' O1' 2.6711 . . no
H51' C22 3.0223 . 1_655 no
H51' H32' 2.5603 . . no
H52' H5B 1.9211 . . no
H52' C5 2.6052 . . no
H61' C21 3.0925 . 1_655 no
H62' O1' 2.6451 . 1_455 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 S11' 1.2397 2.5143 3.696(5) 158.54 1_465 yes
O1 H1 O11' 1.2397 1.4824 2.706(6) 167.54 1_465 yes
O11 H11 S1' 1.1218 2.4711 3.540(5) 158.65 1_456 yes
O11 H11 O1' 1.1218 1.7296 2.729(6) 145.46 1_456 yes
C2 H2A O1 0.9710 2.3485 2.715(11) 101.52 . yes
C12 H12B O11 0.9702 2.2996 2.704(8) 104.02 . yes
C13 H13D O11 0.9699 2.5739 3.406(8) 143.89 2_657 yes
C16' H16A O11' 0.9705 2.4338 3.373(6) 162.65 2_756 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1' S1' C2' C3' 52.3(5) . . . . no
C6' S1' C2' C3' -56.1(4) . . . . no
O1' S1' C6' C5' -50.7(4) . . . . no
C2' S1' C6' C5' 56.8(4) . . . . no
C12' S11' C16' C15' 55.6(4) . . . . no
O11' S11' C12' C13' 52.7(5) . . . . no
C16' S11' C12' C13' -55.9(5) . . . . no
O11' S11' C16' C15' -51.9(4) . . . . no
O1 N1 C1 C2 -0.3(12) . . . . no
O1 N1 C1 C6 175.4(7) . . . . no
O11 N11 C11 C16 -179.4(5) . . . . no
O11 N11 C11 C12 -2.6(8) . . . . no
C6 C1 C2 C3 46.7(11) . . . . no
C2 C1 C6 C5 -45.9(11) . . . . no
N1 C1 C2 C3 -137.7(10) . . . . no
N1 C1 C6 C5 137.7(8) . . . . no
C1 C2 C3 C4 -51.7(9) . . . . no
S1' C2' C3' C4' 61.9(5) . . . . no
C2 C3 C4 C5 55.3(9) . . . . no
C2 C3 C4 C4' -127.1(9) . . . . no
C2' C3' C4' C5' -58.0(6) . . . . no
C2' C3' C4' C4 126.6(7) . . . . no
C3 C4 C5 C6 -55.0(9) . . . . no
C4' C4 C5 C6 127.4(9) . . . . no
C3 C4 C4' C5' -175.3(6) . . . . no
C5 C4 C4' C5' 1.9(11) . . . . no
C3 C4 C4' C3' -0.5(11) . . . . no
C5 C4 C4' C3' 176.8(7) . . . . no
C3' C4' C5' C6' 58.5(6) . . . . no
C4 C4' C5' C6' -126.1(7) . . . . no
C4 C5 C6 C1 50.4(10) . . . . no
C4' C5' C6' S1' -62.9(5) . . . . no
C16 C11 C12 C13 53.8(7) . . . . no
N11 C11 C12 C13 -122.9(6) . . . . no
N11 C11 C16 C15 125.1(6) . . . . no
C12 C11 C16 C15 -52.1(7) . . . . no
C11 C12 C13 C14 -55.3(7) . . . . no
S11' C12' C13' C14' 62.6(6) . . . . no
C12 C13 C14 C15 57.7(6) . . . . no
C12 C13 C14 C14' -124.4(6) . . . . no
C12' C13' C14' C14 122.0(6) . . . . no
C12' C13' C14' C15' -59.5(6) . . . . no
C13 C14 C14' C13' -0.1(8) . . . . no
C13 C14 C14' C15' -178.3(5) . . . . no
C13 C14 C15 C16 -56.5(6) . . . . no
C14' C14 C15 C16 125.6(6) . . . . no
C15 C14 C14' C13' 177.6(5) . . . . no
C15 C14 C14' C15' -0.6(8) . . . . no
C13' C14' C15' C16' 59.2(6) . . . . no
C14 C14' C15' C16' -122.4(6) . . . . no
C14 C15 C16 C11 51.7(7) . . . . no
C14' C15' C16' S11' -62.3(5) . . . . no
C21 C20 C22 C21 0.3(19) 2_565 . . . no
C22 C20 C21 C22 0(2) . . 2_565 2_565 no
C20 C21 C22 C20 0(2) 2_565 . . . no
