#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2203353.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_2203353
loop_
_publ_author_name
'Laurent F. Bornaghi'
'Sally-Ann Poulsen'
'Peter C. Healy'
_publ_section_title
;
N-Allyl-N-(2-nitrobenzenesulfonyl)-L-leucine methyl ester
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            o383
_journal_page_last             o385
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        'C16 H22 N2 O6 S'
_chemical_formula_moiety       'C16 H22 N2 O6 S'
_chemical_formula_structural   ?
_chemical_formula_sum          'C16 H22 N2 O6 S'
_chemical_formula_weight       370.43
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic      ' ?'
_symmetry_cell_setting         Monoclinic
_symmetry_space_group_name_Hall 'C 2y'
_symmetry_space_group_name_H-M 'C 2'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha              90
_cell_angle_beta               110.153(9)
_cell_angle_gamma              90
_cell_formula_units_Z          4
_cell_length_a                 15.7515(15)
_cell_length_b                 8.2452(17)
_cell_length_c                 15.673(2)
_cell_measurement_reflns_used  25
_cell_measurement_temperature  295
_cell_measurement_theta_max    16.9
_cell_measurement_theta_min    12.9
_cell_volume                   1910.9(5)
_computing_cell_refinement     'MSC/AFC7 Diffractometer Control for Windows'
_computing_data_collection
;
MSC/AFC7 Diffractometer Control for Windows
(Molecular Structure Corporation, 1999)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997-2001)'
_computing_molecular_graphics
'PLATON (Spek, 2002) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material 'TEXSAN for Windows and PLATON (Spek, 2002)'
_computing_structure_refinement
'TEXSAN for Windows and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'TEXSAN for Windows'
_diffrn_ambient_temperature    295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device     'Rigaku AFC-7R'
_diffrn_measurement_method     \w-2\q
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'Rigaku rotating anode'
_diffrn_radiation_type         'Mo K\a'
_diffrn_radiation_wavelength   0.7107
_diffrn_reflns_av_R_equivalents 0.025
_diffrn_reflns_av_sigmaI/netI  0.042
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_l_max     19
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_number          2590
_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_full      27.5
_diffrn_reflns_theta_max       27.5
_diffrn_reflns_theta_min       2.6
_diffrn_standards_decay_%      1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number       3
_exptl_absorpt_coefficient_mu  0.202
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          colorless
_exptl_crystal_density_diffrn  1.288
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     prismatic
_exptl_crystal_F_000           784
_exptl_crystal_size_max        0.35
_exptl_crystal_size_mid        0.30
_exptl_crystal_size_min        0.20
_exptl_crystal_size_rad        ?
_refine_diff_density_max       0.159
_refine_diff_density_min       -0.212
_refine_ls_abs_structure_details 'Flack (1983); 0 Friedel pairs'
_refine_ls_abs_structure_Flack 0.20(12)
_refine_ls_extinction_coef     ?
_refine_ls_extinction_expression ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.02
_refine_ls_hydrogen_treatment  noref
_refine_ls_matrix_type         full
_refine_ls_number_constraints  ?
_refine_ls_number_parameters   226
_refine_ls_number_reflns       2353
_refine_ls_number_restraints   1
_refine_ls_restrained_S_all    1.02
_refine_ls_R_factor_all        0.075
_refine_ls_R_factor_gt         0.040
_refine_ls_shift/su_max        0.009
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.3996P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.104
_refine_ls_wR_factor_ref       0.120
_reflns_number_gt              1634
_reflns_number_total           2353
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0525(5) 0.0739(7) 0.0551(5) -0.0184(5) 0.0302(4) -0.0209(5)
O1 0.240(6) 0.064(2) 0.076(2) 0.034(3) 0.048(3) 0.0191(18)
O2 0.085(2) 0.071(2) 0.0709(18) -0.0003(18) 0.0064(16) -0.0101(17)
O3 0.0922(19) 0.0728(19) 0.0653(15) -0.0298(16) 0.0516(15) -0.0157(14)
O4 0.0502(14) 0.128(3) 0.0828(18) -0.023(2) 0.0323(13) -0.047(2)
O5 0.082(2) 0.103(3) 0.0657(16) -0.0038(19) 0.0472(15) 0.0045(17)
O6 0.0492(14) 0.0724(19) 0.0704(16) -0.0072(14) 0.0205(12) 0.0012(15)
N1 0.102(3) 0.051(2) 0.0605(19) 0.016(2) 0.0283(19) 0.0058(19)
N2 0.0541(15) 0.058(2) 0.0462(15) -0.0024(15) 0.0156(13) -0.0075(14)
C1 0.0548(19) 0.060(2) 0.0513(18) -0.0163(19) 0.0292(16) -0.0158(17)
C2 0.071(2) 0.051(2) 0.0536(19) -0.0041(19) 0.0276(17) -0.0034(17)
C3 0.091(3) 0.077(3) 0.072(3) 0.018(3) 0.036(2) -0.010(2)
C4 0.099(4) 0.087(4) 0.066(3) 0.007(3) 0.040(2) -0.023(3)
C5 0.072(3) 0.088(3) 0.0466(19) -0.005(2) 0.0263(18) -0.013(2)
C6 0.054(2) 0.081(3) 0.0540(19) -0.008(2) 0.0223(16) -0.016(2)
C7 0.0485(17) 0.0445(18) 0.0422(15) -0.0033(15) 0.0198(13) -0.0026(14)
C8 0.054(2) 0.047(2) 0.055(2) 0.0023(17) 0.0285(17) 0.0049(17)
C9 0.053(2) 0.101(4) 0.133(4) -0.012(3) 0.036(3) 0.010(4)
C10 0.082(3) 0.086(3) 0.057(2) 0.018(3) 0.017(2) 0.009(2)
C11 0.081(4) 0.121(6) 0.103(4) 0.041(4) 0.007(3) 0.012(4)
C12 0.162(8) 0.139(8) 0.286(12) 0.080(7) 0.069(9) 0.071(9)
C13 0.062(2) 0.057(2) 0.0544(19) 0.0002(18) 0.0256(17) -0.0092(18)
C14 0.064(2) 0.100(4) 0.062(2) -0.003(2) 0.0360(19) -0.016(2)
C15 0.131(4) 0.117(5) 0.080(3) -0.009(4) 0.071(3) 0.006(3)
C16 0.138(5) 0.150(7) 0.137(5) 0.039(5) 0.093(5) -0.016(5)
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_type_symbol
S1 0.87989(6) 0.01889(12) 0.29351(6) 0.0575(3) Uani . . 1.000 S
O1 0.6837(4) 0.3590(5) 0.2064(3) 0.128(2) Uani . . 1.000 O
O2 0.6639(2) 0.1012(4) 0.1950(2) 0.0810(11) Uani . . 1.000 O
O3 0.8531(2) 0.1087(4) 0.21093(17) 0.0704(10) Uani . . 1.000 O
O4 0.97305(18) 0.0122(5) 0.3487(2) 0.0846(13) Uani . . 1.000 O
O5 0.6828(2) -0.2526(5) 0.28698(18) 0.0779(13) Uani . . 1.000 O
O6 0.61864(17) -0.2870(4) 0.13735(17) 0.0640(10) Uani . . 1.000 O
N1 0.6944(3) 0.2207(5) 0.2375(2) 0.0711(14) Uani . . 1.000 N
N2 0.8464(2) -0.1659(4) 0.27196(19) 0.0532(10) Uani . . 1.000 N
C1 0.8260(2) 0.1102(5) 0.3656(2) 0.0525(11) Uani . . 1.000 C
C2 0.7496(3) 0.2049(5) 0.3349(2) 0.0569(11) Uani . . 1.000 C
C3 0.7186(3) 0.2917(7) 0.3941(3) 0.0779(17) Uani . . 1.000 C
C4 0.7636(4) 0.2734(7) 0.4867(3) 0.081(2) Uani . . 1.000 C
C5 0.8381(3) 0.1775(6) 0.5191(2) 0.0673(15) Uani . . 1.000 C
C6 0.8705(3) 0.0991(6) 0.4589(2) 0.0620(14) Uani . . 1.000 C
C7 0.7707(2) -0.2094(4) 0.1891(2) 0.0440(10) Uani . . 1.000 C
C8 0.6869(2) -0.2516(5) 0.2128(2) 0.0495(12) Uani . . 1.000 C
C9 0.5347(3) -0.3357(8) 0.1485(4) 0.095(2) Uani . . 1.000 C
C10 0.8832(3) -0.2895(7) 0.3431(3) 0.0768(16) Uani . . 1.000 C
C11 0.9702(4) -0.3644(10) 0.3427(4) 0.108(3) Uani . . 1.000 C
C12 0.9932(7) -0.5041(13) 0.3526(9) 0.198(5) Uani . . 1.000 C
C13 0.7977(3) -0.3415(5) 0.1363(2) 0.0564(11) Uani . . 1.000 C
C14 0.8729(3) -0.2980(6) 0.1010(3) 0.0716(16) Uani . . 1.000 C
C15 0.8455(4) -0.1675(8) 0.0293(4) 0.100(2) Uani . . 1.000 C
C16 0.9052(5) -0.4511(11) 0.0660(4) 0.130(3) Uani . . 1.000 C
H3 0.66780 0.36180 0.37170 0.0940 Uiso . . 1.000 H
H4 0.74210 0.32890 0.52840 0.0970 Uiso . . 1.000 H
H5 0.86750 0.16450 0.58270 0.0800 Uiso . . 1.000 H
H6 0.92420 0.03650 0.48160 0.0740 Uiso . . 1.000 H
H7 0.75640 -0.11570 0.15150 0.0530 Uiso . . 1.000 H
H9A 0.50680 -0.24390 0.16440 0.1130 Uiso . . 1.000 H
H9B 0.49530 -0.38040 0.09310 0.1130 Uiso . . 1.000 H
H9C 0.54680 -0.41480 0.19520 0.1130 Uiso . . 1.000 H
H10A 0.89390 -0.24000 0.40060 0.0920 Uiso . . 1.000 H
H10B 0.83950 -0.37320 0.33430 0.0920 Uiso . . 1.000 H
H11 1.01280 -0.29100 0.33380 0.1300 Uiso . . 1.000 H
H12A 0.95370 -0.58430 0.36150 0.2360 Uiso . . 1.000 H
H12B 1.05060 -0.53490 0.35050 0.2360 Uiso . . 1.000 H
H13A 0.81670 -0.43310 0.17500 0.0670 Uiso . . 1.000 H
H13B 0.74580 -0.36930 0.08560 0.0670 Uiso . . 1.000 H
H14 0.92210 -0.25760 0.15070 0.0860 Uiso . . 1.000 H
H15A 0.79550 -0.20410 -0.02090 0.1210 Uiso . . 1.000 H
H15B 0.82890 -0.07250 0.05400 0.1210 Uiso . . 1.000 H
H15C 0.89480 -0.14390 0.00960 0.1210 Uiso . . 1.000 H
H16A 0.85890 -0.48880 0.01290 0.1560 Uiso . . 1.000 H
H16B 0.91910 -0.53270 0.11150 0.1560 Uiso . . 1.000 H
H16C 0.95780 -0.42660 0.05180 0.1560 Uiso . . 1.000 H
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 -2
3 -1 -1
3 1 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O4 . . . 119.5(2) yes
O3 S1 N2 . . . 109.19(17) yes
O3 S1 C1 . . . 107.32(18) yes
O4 S1 N2 . . . 106.6(2) yes
O4 S1 C1 . . . 104.21(17) yes
N2 S1 C1 . . . 109.70(18) yes
C8 O6 C9 . . . 116.5(3) yes
O1 N1 O2 . . . 124.8(4) yes
O1 N1 C2 . . . 116.3(4) yes
O2 N1 C2 . . . 118.9(4) yes
S1 N2 C7 . . . 121.5(2) yes
S1 N2 C10 . . . 118.7(3) yes
C7 N2 C10 . . . 119.1(3) yes
S1 C1 C2 . . . 124.4(2) yes
S1 C1 C6 . . . 117.3(3) yes
C2 C1 C6 . . . 118.0(3) no
N1 C2 C1 . . . 122.9(3) yes
N1 C2 C3 . . . 115.3(4) yes
C1 C2 C3 . . . 121.8(3) no
C2 C3 C4 . . . 118.2(5) no
C3 C4 C5 . . . 121.2(5) no
C4 C5 C6 . . . 119.5(3) no
C1 C6 C5 . . . 121.2(4) no
N2 C7 C8 . . . 110.2(3) yes
N2 C7 C13 . . . 111.2(3) yes
C8 C7 C13 . . . 113.4(3) no
O5 C8 O6 . . . 124.8(3) yes
O5 C8 C7 . . . 125.6(3) yes
O6 C8 C7 . . . 109.6(3) yes
N2 C10 C11 . . . 113.7(4) yes
C10 C11 C12 . . . 128.9(8) no
C7 C13 C14 . . . 115.6(4) no
C13 C14 C15 . . . 112.5(4) no
C13 C14 C16 . . . 109.5(5) no
C15 C14 C16 . . . 111.5(4) no
C2 C3 H3 . . . 120.81 no
C4 C3 H3 . . . 120.95 no
C3 C4 H4 . . . 119.50 no
C5 C4 H4 . . . 119.28 no
C4 C5 H5 . . . 120.24 no
C6 C5 H5 . . . 120.26 no
C1 C6 H6 . . . 119.43 no
C5 C6 H6 . . . 119.38 no
N2 C7 H7 . . . 107.20 no
C8 C7 H7 . . . 107.19 no
C13 C7 H7 . . . 107.27 no
O6 C9 H9A . . . 109.54 no
O6 C9 H9B . . . 109.45 no
O6 C9 H9C . . . 109.53 no
H9A C9 H9B . . . 109.44 no
H9A C9 H9C . . . 109.45 no
H9B C9 H9C . . . 109.41 no
N2 C10 H10A . . . 108.39 no
N2 C10 H10B . . . 108.41 no
C11 C10 H10A . . . 108.42 no
C11 C10 H10B . . . 108.44 no
H10A C10 H10B . . . 109.42 no
C10 C11 H11 . . . 115.46 no
C12 C11 H11 . . . 115.68 no
C11 C12 H12A . . . 120.16 no
C11 C12 H12B . . . 119.99 no
H12A C12 H12B . . . 119.85 no
C7 C13 H13A . . . 107.99 no
C7 C13 H13B . . . 107.90 no
C14 C13 H13A . . . 107.92 no
C14 C13 H13B . . . 107.91 no
H13A C13 H13B . . . 109.44 no
C13 C14 H14 . . . 107.67 no
C15 C14 H14 . . . 107.71 no
C16 C14 H14 . . . 107.75 no
C14 C15 H15A . . . 109.46 no
C14 C15 H15B . . . 109.46 no
C14 C15 H15C . . . 109.42 no
H15A C15 H15B . . . 109.47 no
H15A C15 H15C . . . 109.46 no
H15B C15 H15C . . . 109.54 no
C14 C16 H16A . . . 109.51 no
C14 C16 H16B . . . 109.52 no
C14 C16 H16C . . . 109.42 no
H16A C16 H16B . . . 109.56 no
H16A C16 H16C . . . 109.41 no
H16B C16 H16C . . . 109.41 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O3 . . 1.423(3) yes
S1 O4 . . 1.425(3) yes
S1 N2 . . 1.610(3) yes
S1 C1 . . 1.796(4) yes
O1 N1 . . 1.229(6) yes
O2 N1 . . 1.194(5) yes
O5 C8 . . 1.186(4) yes
O6 C8 . . 1.328(4) yes
O6 C9 . . 1.449(6) yes
N1 C2 . . 1.479(4) yes
N2 C7 . . 1.473(4) yes
N2 C10 . . 1.474(6) yes
C1 C2 . . 1.375(6) no
C1 C6 . . 1.390(4) no
C2 C3 . . 1.387(6) no
C3 C4 . . 1.387(6) no
C4 C5 . . 1.360(8) no
C5 C6 . . 1.379(6) no
C7 C8 . . 1.529(5) no
C7 C13 . . 1.515(5) no
C10 C11 . . 1.505(9) no
C11 C12 . . 1.201(14) no
C13 C14 . . 1.513(7) no
C14 C15 . . 1.508(8) no
C14 C16 . . 1.532(10) no
C3 H3 . . 0.9508 no
C4 H4 . . 0.9507 no
C5 H5 . . 0.9495 no
C6 H6 . . 0.9493 no
C7 H7 . . 0.9505 no
C9 H9A . . 0.9506 no
C9 H9B . . 0.9506 no
C9 H9C . . 0.9494 no
C10 H10A . . 0.9500 no
C10 H10B . . 0.9506 no
C11 H11 . . 0.9489 no
C12 H12A . . 0.9506 no
C12 H12B . . 0.9505 no
C13 H13A . . 0.9502 no
C13 H13B . . 0.9511 no
C14 H14 . . 0.9499 no
C15 H15A . . 0.9505 no
C15 H15B . . 0.9495 no
C15 H15C . . 0.9494 no
C16 H16A . . 0.9502 no
C16 H16B . . 0.9495 no
C16 H16C . . 0.9507 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
S1 O2 3.286(3) . . no
O1 O6 3.159(5) . 1_565 no
O1 C8 3.212(6) . 1_565 no
O1 C9 3.347(8) . 1_565 no
O2 C8 2.933(5) . . no
O2 O3 2.904(5) . . no
O2 O5 3.222(5) . . no
O2 S1 3.286(3) . . no
O2 C7 3.083(5) . . no
O3 N1 2.827(6) . . no
O3 O2 2.904(5) . . no
O3 C9 3.358(6) . 3_555 no
O4 C5 3.279(5) . 2_756 no
O4 C6 3.249(5) . 2_756 no
O4 C11 3.106(9) . . no
O5 O2 3.222(5) . . no
O5 C5 3.220(5) . 4_646 no
O5 N2 2.761(5) . . no
O5 C4 3.358(5) . 4_646 no
O5 C10 2.986(6) . . no
O6 O1 3.159(5) . 1_545 no
O1 H13A 2.8775 . 1_565 no
O1 H3 2.6874 . . no
O1 H9C 2.8104 . 1_565 no
O2 H7 2.5437 . . no
O3 H15B 2.7894 . . no
O3 H7 2.3735 . . no
O4 H5 2.6796 . 2_756 no
O4 H10A 2.6905 . . no
O4 H11 2.6071 . . no
O4 H6 2.4648 . . no
O4 H6 2.6014 . 2_756 no
O5 H10B 2.5238 . . no
O5 H9C 2.5147 . . no
O5 H4 2.8045 . 4_646 no
O5 H5 2.5262 . 4_646 no
O5 H9A 2.7770 . . no
O6 H13B 2.4999 . . no
N1 O3 2.827(6) . . no
N2 O5 2.761(5) . . no
N2 H14 2.6771 . . no
C4 O5 3.358(5) . 4_656 no
C5 O5 3.220(5) . 4_656 no
C5 O4 3.279(5) . 2_756 no
C6 O4 3.249(5) . 2_756 no
C7 O2 3.083(5) . . no
C8 O2 2.933(5) . . no
C8 O1 3.212(6) . 1_545 no
C9 O3 3.358(6) . 3_445 no
C9 O1 3.347(8) . 1_545 no
C10 O5 2.986(6) . . no
C11 C13 3.439(7) . . no
C11 O4 3.106(9) . . no
C13 C11 3.439(7) . . no
C1 H10A 3.0624 . . no
C6 H6 3.0847 . 2_756 no
C6 H10A 3.0034 . . no
C6 H4 2.8969 . 4_646 no
C7 H15B 2.8170 . . no
C8 H10B 2.6935 . . no
C9 H16B 3.0275 . 3_455 no
C10 H13A 2.7457 . . no
C11 H13A 2.9489 . . no
C11 H14 2.9722 . . no
C13 H10B 2.9537 . . no
C15 H7 2.7699 . . no
C15 H13B 3.0939 . 4_655 no
C16 H9A 3.0112 . 3_545 no
H3 O1 2.6874 . . no
H4 O5 2.8045 . 4_656 no
H4 C6 2.8969 . 4_656 no
H5 O4 2.6796 . 2_756 no
H5 O5 2.5262 . 4_656 no
H6 O4 2.4648 . . no
H6 H10A 2.5728 . . no
H6 O4 2.6014 . 2_756 no
H6 C6 3.0847 . 2_756 no
H6 H6 2.2552 . 2_756 no
H7 O2 2.5437 . . no
H7 O3 2.3735 . . no
H7 C15 2.7699 . . no
H7 H15B 2.2290 . . no
H9A O5 2.7770 . . no
H9A C16 3.0112 . 3_455 no
H9A H16B 2.1998 . 3_455 no
H9C O1 2.8104 . 1_545 no
H9C O5 2.5147 . . no
H10A O4 2.6905 . . no
H10A C1 3.0624 . . no
H10A C6 3.0034 . . no
H10A H6 2.5728 . . no
H10B O5 2.5238 . . no
H10B C8 2.6935 . . no
H10B C13 2.9537 . . no
H10B H12A 2.4328 . . no
H10B H13A 2.4472 . . no
H11 O4 2.6071 . . no
H12A H10B 2.4328 . . no
H13A O1 2.8775 . 1_545 no
H13A C10 2.7457 . . no
H13A C11 2.9489 . . no
H13A H10B 2.4472 . . no
H13A H16B 2.3179 . . no
H13B O6 2.4999 . . no
H13B H15A 2.4809 . . no
H13B C15 3.0939 . 4_645 no
H14 N2 2.6771 . . no
H14 C11 2.9722 . . no
H15A H13B 2.4809 . . no
H15A H16A 2.5345 . . no
H15B O3 2.7894 . . no
H15B C7 2.8170 . . no
H15B H7 2.2290 . . no
H15C H16C 2.5304 . . no
H16A H15A 2.5345 . . no
H16B H13A 2.3179 . . no
H16B C9 3.0275 . 3_545 no
H16B H9A 2.1998 . 3_545 no
H16C H15C 2.5304 . . no
H16C H16C 2.4272 . 2_755 no
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
C5 H5 O5 4_656 0.95 2.53 3.220(5) 130 yes
C6 H6 O4 . 0.95 2.46 2.833(5) 103 yes
C7 H7 O2 . 0.95 2.54 3.083(5) 116 yes
C7 H7 O3 . 0.95 2.37 2.894(5) 114 yes
C10 H10B O5 . 0.95 2.52 2.986(6) 110 yes
C13 H13B O6 . 0.95 2.50 2.862(6) 103 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_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 N2 C7 . . . . -22.6(3) no
O3 S1 N2 C10 . . . . 166.7(3) no
O4 S1 N2 C7 . . . . -153.0(3) no
O4 S1 N2 C10 . . . . 36.3(4) no
C1 S1 N2 C7 . . . . 94.7(3) no
C1 S1 N2 C10 . . . . -76.0(3) no
O3 S1 C1 C2 . . . . 21.9(4) no
O3 S1 C1 C6 . . . . -150.5(3) no
O4 S1 C1 C2 . . . . 149.6(4) no
O4 S1 C1 C6 . . . . -22.8(4) no
N2 S1 C1 C2 . . . . -96.6(4) no
N2 S1 C1 C6 . . . . 91.0(4) no
C9 O6 C8 O5 . . . . -2.3(7) no
C9 O6 C8 C7 . . . . 177.8(4) no
O2 N1 C2 C3 . . . . -122.5(5) no
O1 N1 C2 C3 . . . . 57.6(7) no
O2 N1 C2 C1 . . . . 56.9(7) no
O1 N1 C2 C1 . . . . -122.9(6) no
S1 N2 C7 C8 . . . . -106.8(3) no
S1 N2 C7 C13 . . . . 126.5(3) no
C10 N2 C7 C8 . . . . 63.8(4) no
C10 N2 C7 C13 . . . . -62.9(4) no
S1 N2 C10 C11 . . . . -87.4(5) no
C7 N2 C10 C11 . . . . 101.7(5) no
S1 C1 C2 C3 . . . . -170.3(4) no
S1 C1 C2 N1 . . . . 10.3(6) no
S1 C1 C6 C5 . . . . 174.3(4) no
C6 C1 C2 N1 . . . . -177.4(4) no
C6 C1 C2 C3 . . . . 2.1(7) no
C2 C1 C6 C5 . . . . 1.4(7) no
C1 C2 C3 C4 . . . . -3.9(8) no
N1 C2 C3 C4 . . . . 175.6(5) no
C2 C3 C4 C5 . . . . 2.3(8) no
C3 C4 C5 C6 . . . . 1.1(8) no
C4 C5 C6 C1 . . . . -3.0(8) no
N2 C7 C8 O5 . . . . -1.3(6) no
C13 C7 C8 O6 . . . . -55.9(4) no
N2 C7 C13 C14 . . . . -62.4(4) no
C8 C7 C13 C14 . . . . 172.7(3) no
N2 C7 C8 O6 . . . . 178.6(3) no
C13 C7 C8 O5 . . . . 124.2(4) no
N2 C10 C11 C12 . . . . -138.1(10) no
C7 C13 C14 C16 . . . . 169.0(4) no
C7 C13 C14 C15 . . . . -66.4(5) no