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# CCDC
#
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#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
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# fide research purposes only. It may contain copyright material
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data_II
_database_code_depnum_ccdc_archive 'CCDC 703726'
_audit_creation_method SHELXL97
_chemical_name_systematic
;
3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide
;
_chemical_name_common ?
_chemical_formula_moiety 'C8 H10 O6 S1'
_chemical_formula_sum 'C8 H10 O6 S1'
_chemical_formula_iupac 'C8 H10 O6 S'
_chemical_formula_weight 234.22
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2YBC'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 18.497(3)
_cell_length_b 6.1203(8)
_cell_length_c 17.188(2)
_cell_angle_alpha 90.00
_cell_angle_beta 112.051(2)
_cell_angle_gamma 90.00
_cell_volume 1803.4(4)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 7020
_cell_measurement_theta_min 2.557
_cell_measurement_theta_max 28.482
_cell_measurement_temperature 103(2)
_exptl_crystal_description plate
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.05
_exptl_crystal_density_diffrn 1.725
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 976
_exptl_absorpt_coefficient_mu 0.366
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 2001)'
_exptl_absorpt_correction_T_min 0.877
_exptl_absorpt_correction_T_max 0.982
_exptl_special_details
;
;
_diffrn_ambient_temperature 103(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker SMART area-detector'
_diffrn_measurement_method '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 13348
_diffrn_reflns_av_R_equivalents 0.0609
_diffrn_reflns_av_sigmaI/netI 0.0637
_diffrn_reflns_theta_min 1.19
_diffrn_reflns_theta_max 28.50
_diffrn_reflns_theta_full 28.50
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 23
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0.0
_reflns_number_total 4458
_reflns_number_gt 3212
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0822
_refine_ls_R_factor_gt 0.0525
_refine_ls_wR_factor_gt 0.1165
_refine_ls_wR_factor_ref 0.1282
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_restrained_S_all 1.047
_refine_ls_number_reflns 4458
_refine_ls_number_parameters 283
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.9231P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.707
_refine_diff_density_min -0.661
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for
negative F^2^. The threshold expression of F^2^ >
\s(F^2^) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
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'
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'
_computing_data_collection 'SMART (Bruker, 2003)'
_computing_cell_refinement 'SMART (Bruker, 2003)'
_computing_data_reduction 'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), ORTEP-3 (Farrugia, 1997) and
Mercury (Macrae et al., 2006)
;
_computing_publication_material 'SHELXTL (Sheldrick, 2008)'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
S S3A 0.01497(4) 1.49593(10) 0.16292(4) 0.01167(16) Uani d . 1 1 . .
O O8'A 0.26140(11) 1.1014(3) 0.08573(12) 0.0159(4) Uani d . 1 1 . .
O O8A 0.15180(12) 1.0505(3) -0.02607(13) 0.0158(4) Uani d . 1 1 . .
H H8A 0.178(2) 1.020(6) -0.045(3) 0.024 Uiso d . 1 1 . .
O O9A 0.28435(12) 0.8652(3) 0.24110(13) 0.0157(4) Uani d . 1 1 . .
H H9A 0.333(2) 0.850(5) 0.261(2) 0.024 Uiso d . 1 1 . .
O O9'A 0.31369(11) 1.2103(3) 0.27950(13) 0.0182(4) Uani d . 1 1 . .
O O3'A 0.01234(12) 1.6898(3) 0.11450(13) 0.0176(4) Uani d . 1 1 . .
O O3A -0.04201(11) 1.4798(3) 0.20243(12) 0.0149(4) Uani d . 1 1 . .
C C8A 0.19202(15) 1.0738(4) 0.05513(17) 0.0114(5) Uani d . 1 1 . .
C C7A 0.13990(15) 1.0654(4) 0.10401(16) 0.0117(5) Uani d . 1 1 . .
H H7A 0.1062 0.9322 0.0922 0.014 Uiso calc R 1 1 . .
C C1A 0.09365(15) 1.2828(4) 0.09409(16) 0.0114(5) Uani d . 1 1 . .
H H1A 0.0940 1.3766 0.0466 0.014 Uiso calc R 1 1 . .
C C2A 0.01411(15) 1.2637(4) 0.10080(17) 0.0128(5) Uani d . 1 1 . .
H H2AB 0.0094 1.1265 0.1290 0.015 Uiso calc R 1 1 . .
H H2AA -0.0287 1.2716 0.0450 0.015 Uiso calc R 1 1 . .
C C9A 0.26570(16) 1.0740(4) 0.24309(17) 0.0131(5) Uani d . 1 1 . .
C C6A 0.18050(15) 1.1170(4) 0.19870(16) 0.0111(5) Uani d . 1 1 . .
H H6A 0.1514 1.0426 0.2298 0.013 Uiso calc R 1 1 . .
C C5A 0.15317(15) 1.3561(4) 0.18249(16) 0.0114(5) Uani d . 1 1 . .
H H5A 0.1946 1.4540 0.1779 0.014 Uiso calc R 1 1 . .
C C4A 0.11201(15) 1.4576(4) 0.23652(17) 0.0130(5) Uani d . 1 1 . .
H H4AB 0.1362 1.5985 0.2610 0.016 Uiso calc R 1 1 . .
H H4AA 0.1132 1.3577 0.2823 0.016 Uiso calc R 1 1 . .
S S3B 0.51397(4) 0.93365(10) 0.35877(4) 0.01193(16) Uani d . 1 1 . .
O O9'B 0.74535(12) 1.4373(3) 0.59529(13) 0.0183(4) Uani d . 1 1 . .
O O9B 0.63679(12) 1.4509(3) 0.62175(13) 0.0179(4) Uani d . 1 1 . .
H H9B 0.659(2) 1.546(6) 0.654(2) 0.027 Uiso d . 1 1 . .
O O8'B 0.81850(11) 1.0853(3) 0.49683(12) 0.0148(4) Uani d . 1 1 . .
O O8B 0.80328(12) 0.9807(3) 0.61416(12) 0.0177(4) Uani d . 1 1 . .
H H8B 0.857(2) 1.001(6) 0.636(2) 0.027 Uiso d . 1 1 . .
O O3'B 0.52791(12) 0.7951(3) 0.43049(12) 0.0169(4) Uani d . 1 1 . .
O O3B 0.44779(11) 0.8819(3) 0.28326(12) 0.0161(4) Uani d . 1 1 . .
C C9B 0.68095(16) 1.3668(4) 0.58417(16) 0.0118(5) Uani d . 1 1 . .
C C6B 0.64044(15) 1.1858(4) 0.52582(16) 0.0112(5) Uani d . 1 1 . .
H H6B 0.6036 1.1057 0.5458 0.013 Uiso calc R 1 1 . .
C C5B 0.59881(15) 1.2688(4) 0.43346(16) 0.0120(5) Uani d . 1 1 . .
H H5B 0.6093 1.4267 0.4270 0.014 Uiso calc R 1 1 . .
C C4B 0.51285(15) 1.2103(4) 0.38998(17) 0.0135(5) Uani d . 1 1 . .
H H4BB 0.4872 1.3054 0.3407 0.016 Uiso calc R 1 1 . .
H H4BA 0.4851 1.2248 0.4290 0.016 Uiso calc R 1 1 . .
C C8B 0.77664(16) 1.0385(4) 0.53359(17) 0.0118(5) Uani d . 1 1 . .
C C7B 0.68967(15) 1.0255(4) 0.49514(16) 0.0107(5) Uani d . 1 1 . .
H H7B 0.6724 0.8718 0.4977 0.013 Uiso calc R 1 1 . .
C C1B 0.65147(15) 1.1133(4) 0.40507(16) 0.0111(5) Uani d . 1 1 . .
H H1B 0.6890 1.1950 0.3865 0.013 Uiso calc R 1 1 . .
C C2B 0.60066(15) 0.9543(4) 0.33825(17) 0.0128(5) Uani d . 1 1 . .
H H2BB 0.6264 0.8102 0.3437 0.015 Uiso calc R 1 1 . .
H H2BA 0.5896 1.0120 0.2811 0.015 Uiso calc R 1 1 . .
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
S3A 0.0106(3) 0.0135(3) 0.0105(3) 0.0019(2) 0.0036(2) 0.0003(2)
O8'A 0.0146(10) 0.0181(9) 0.0153(10) -0.0014(8) 0.0059(8) -0.0005(8)
O8A 0.0175(11) 0.0208(10) 0.0110(10) 0.0047(8) 0.0077(8) -0.0008(8)
O9A 0.0129(10) 0.0141(9) 0.0180(11) 0.0040(8) 0.0033(8) 0.0005(8)
O9'A 0.0150(10) 0.0196(10) 0.0179(11) 0.0003(8) 0.0036(8) -0.0071(8)
O3'A 0.0211(11) 0.0138(9) 0.0178(11) 0.0025(8) 0.0073(9) 0.0039(8)
O3A 0.0107(9) 0.0224(10) 0.0134(10) 0.0026(7) 0.0067(8) 0.0002(8)
C8A 0.0141(14) 0.0090(11) 0.0108(13) 0.0008(10) 0.0044(11) 0.0000(9)
C7A 0.0127(13) 0.0133(12) 0.0095(13) 0.0013(10) 0.0046(11) -0.0020(10)
C1A 0.0124(13) 0.0119(11) 0.0101(13) 0.0010(10) 0.0045(10) -0.0008(10)
C2A 0.0118(13) 0.0154(12) 0.0099(13) 0.0001(10) 0.0026(10) -0.0027(10)
C9A 0.0164(14) 0.0148(12) 0.0095(13) 0.0001(11) 0.0065(11) -0.0003(10)
C6A 0.0128(13) 0.0117(12) 0.0101(13) 0.0001(10) 0.0057(11) 0.0014(9)
C5A 0.0093(13) 0.0134(12) 0.0094(13) 0.0006(10) 0.0012(10) -0.0002(10)
C4A 0.0118(13) 0.0141(12) 0.0099(13) 0.0015(10) 0.0003(11) -0.0028(10)
S3B 0.0100(3) 0.0132(3) 0.0121(3) -0.0004(2) 0.0036(3) -0.0023(2)
O9'B 0.0186(11) 0.0227(10) 0.0155(10) -0.0083(8) 0.0085(9) -0.0057(8)
O9B 0.0163(11) 0.0184(10) 0.0205(11) -0.0026(8) 0.0086(9) -0.0093(8)
O8'B 0.0145(10) 0.0161(9) 0.0149(10) 0.0001(8) 0.0066(8) 0.0005(7)
O8B 0.0110(10) 0.0281(11) 0.0120(10) 0.0002(8) 0.0018(8) 0.0038(8)
O3'B 0.0190(11) 0.0161(9) 0.0162(10) -0.0020(8) 0.0074(8) 0.0021(8)
O3B 0.0101(10) 0.0212(10) 0.0155(10) -0.0008(8) 0.0030(8) -0.0064(8)
C9B 0.0146(14) 0.0120(12) 0.0079(12) 0.0005(10) 0.0031(11) 0.0017(9)
C6B 0.0129(13) 0.0105(11) 0.0104(13) -0.0004(10) 0.0045(10) -0.0019(9)
C5B 0.0138(13) 0.0109(11) 0.0098(13) 0.0011(10) 0.0028(11) 0.0003(9)
C4B 0.0123(13) 0.0140(12) 0.0134(14) 0.0034(10) 0.0038(11) -0.0025(10)
C8B 0.0130(13) 0.0101(12) 0.0111(13) 0.0004(9) 0.0033(11) -0.0013(9)
C7B 0.0091(12) 0.0129(12) 0.0100(13) 0.0004(9) 0.0034(10) 0.0001(9)
C1B 0.0125(13) 0.0114(12) 0.0100(13) -0.0014(9) 0.0049(11) -0.0010(9)
C2B 0.0123(13) 0.0156(13) 0.0114(13) 0.0015(10) 0.0054(11) -0.0007(10)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
S3A O3'A . 1.440(2) y
S3A O3A . 1.456(2) y
S3A C2A . 1.774(3) y
S3A C4A . 1.781(3) y
O8'A C8A . 1.202(3) n
O8A C8A . 1.320(3) n
O8A H8A . 0.69(4) ?
O9A C9A . 1.327(3) n
O9A H9A . 0.84(4) ?
O9'A C9A . 1.208(3) n
C8A C7A . 1.499(4) n
C7A C6A . 1.548(4) n
C7A C1A . 1.556(4) n
C7A H7A . 1.0000 ?
C1A C2A . 1.523(4) y
C1A C5A . 1.570(4) y
C1A H1A . 1.0000 ?
C2A H2AB . 0.9900 ?
C2A H2AA . 0.9900 ?
C9A C6A . 1.494(4) n
C6A C5A . 1.539(3) n
C6A H6A . 1.0000 ?
C5A C4A . 1.536(4) y
C5A H5A . 1.0000 ?
C4A H4AB . 0.9900 ?
C4A H4AA . 0.9900 ?
S3B O3'B . 1.438(2) y
S3B O3B . 1.446(2) y
S3B C2B . 1.771(3) y
S3B C4B . 1.779(3) y
O9'B C9B . 1.213(3) n
O9B C9B . 1.321(3) n
O9B H9B . 0.80(4) n
O8'B C8B . 1.203(3) n
O8B C8B . 1.332(3) n
O8B H8B . 0.94(4) ?
C9B C6B . 1.493(3) n
C6B C7B . 1.559(4) n
C6B C5B . 1.566(4) n
C6B H6B . 1.0000 ?
C5B C4B . 1.524(4) y
C5B C1B . 1.565(4) y
C5B H5B . 1.0000 ?
C4B H4BB . 0.9900 ?
C4B H4BA . 0.9900 ?
C8B C7B . 1.494(4) n
C7B C1B . 1.537(4) n
C7B H7B . 1.0000 ?
C1B C2B . 1.529(4) y
C1B H1B . 1.0000 ?
C2B H2BB . 0.9900 ?
C2B H2BA . 0.9900 ?
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'A S3A O3A . . 116.91(12) ?
O3'A S3A C2A . . 108.76(13) ?
O3A S3A C2A . . 112.45(12) ?
O3'A S3A C4A . . 108.99(13) ?
O3A S3A C4A . . 111.88(13) ?
C2A S3A C4A . . 95.79(12) ?
C8A O8A H8A . . 108(3) ?
C9A O9A H9A . . 110(2) ?
O8'A C8A O8A . . 124.3(3) ?
O8'A C8A C7A . . 124.4(2) ?
O8A C8A C7A . . 111.3(2) ?
C8A C7A C6A . . 115.0(2) ?
C8A C7A C1A . . 110.6(2) ?
C6A C7A C1A . . 88.29(19) ?
C8A C7A H7A . . 113.5 ?
C6A C7A H7A . . 113.5 ?
C1A C7A H7A . . 113.5 ?
C2A C1A C7A . . 115.7(2) ?
C2A C1A C5A . . 107.2(2) ?
C7A C1A C5A . . 88.94(19) ?
C2A C1A H1A . . 114.1 ?
C7A C1A H1A . . 114.1 ?
C5A C1A H1A . . 114.1 ?
C1A C2A S3A . . 101.16(17) ?
C1A C2A H2AB . . 111.5 ?
S3A C2A H2AB . . 111.5 ?
C1A C2A H2AA . . 111.5 ?
S3A C2A H2AA . . 111.5 ?
H2AB C2A H2AA . . 109.4 ?
O9'A C9A O9A . . 122.1(3) ?
O9'A C9A C6A . . 124.9(2) ?
O9A C9A C6A . . 113.0(2) ?
C9A C6A C5A . . 118.2(2) ?
C9A C6A C7A . . 120.2(2) ?
C5A C6A C7A . . 90.42(19) ?
C9A C6A H6A . . 108.9 ?
C5A C6A H6A . . 108.9 ?
C7A C6A H6A . . 108.9 ?
C4A C5A C6A . . 118.6(2) ?
C4A C5A C1A . . 112.0(2) ?
C6A C5A C1A . . 88.09(19) ?
C4A C5A H5A . . 112.0 ?
C6A C5A H5A . . 112.0 ?
C1A C5A H5A . . 112.0 ?
C5A C4A S3A . . 102.71(17) ?
C5A C4A H4AB . . 111.2 ?
S3A C4A H4AB . . 111.2 ?
C5A C4A H4AA . . 111.2 ?
S3A C4A H4AA . . 111.2 ?
H4AB C4A H4AA . . 109.1 ?
O3'B S3B O3B . . 117.35(12) ?
O3'B S3B C2B . . 109.18(12) ?
O3B S3B C2B . . 111.20(12) ?
O3'B S3B C4B . . 108.76(13) ?
O3B S3B C4B . . 112.17(12) ?
C2B S3B C4B . . 96.09(13) ?
C9B O9B H9B . . 111(3) ?
C8B O8B H8B . . 108(2) ?
O9'B C9B O9B . . 122.4(2) ?
O9'B C9B C6B . . 125.8(3) ?
O9B C9B C6B . . 111.8(2) ?
C9B C6B C7B . . 119.0(2) ?
C9B C6B C5B . . 111.8(2) ?
C7B C6B C5B . . 89.35(19) ?
C9B C6B H6B . . 111.6 ?
C7B C6B H6B . . 111.6 ?
C5B C6B H6B . . 111.6 ?
C4B C5B C1B . . 111.2(2) ?
C4B C5B C6B . . 116.5(2) ?
C1B C5B C6B . . 89.54(19) ?
C4B C5B H5B . . 112.5 ?
C1B C5B H5B . . 112.5 ?
C6B C5B H5B . . 112.5 ?
C5B C4B S3B . . 104.09(17) ?
C5B C4B H4BB . . 110.9 ?
S3B C4B H4BB . . 110.9 ?
C5B C4B H4BA . . 110.9 ?
S3B C4B H4BA . . 110.9 ?
H4BB C4B H4BA . . 109.0 ?
O8'B C8B O8B . . 123.3(2) ?
O8'B C8B C7B . . 125.3(2) ?
O8B C8B C7B . . 111.2(2) ?
C8B C7B C1B . . 116.0(2) ?
C8B C7B C6B . . 119.0(2) ?
C1B C7B C6B . . 90.85(19) ?
C8B C7B H7B . . 109.9 ?
C1B C7B H7B . . 109.9 ?
C6B C7B H7B . . 109.9 ?
C2B C1B C7B . . 117.0(2) ?
C2B C1B C5B . . 110.0(2) ?
C7B C1B C5B . . 90.17(19) ?
C2B C1B H1B . . 112.6 ?
C7B C1B H1B . . 112.6 ?
C5B C1B H1B . . 112.6 ?
C1B C2B S3B . . 104.06(18) ?
C1B C2B H2BB . . 110.9 ?
S3B C2B H2BB . . 110.9 ?
C1B C2B H2BA . . 110.9 ?
S3B C2B H2BA . . 110.9 ?
H2BB C2B H2BA . . 109.0 ?
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
O8'A C8A C7A C6A . . . . 5.6(4) ?
O8A C8A C7A C6A . . . . -173.5(2) ?
O8'A C8A C7A C1A . . . . 103.6(3) ?
O8A C8A C7A C1A . . . . -75.4(3) ?
C8A C7A C1A C2A . . . . 150.7(2) ?
C6A C7A C1A C2A . . . . -93.2(2) ?
C8A C7A C1A C5A . . . . -100.7(2) ?
C6A C7A C1A C5A . . . . 15.4(2) ?
C7A C1A C2A S3A . . . . 137.78(19) ?
C5A C1A C2A S3A . . . . 40.5(2) ?
O3'A S3A C2A C1A . . . . 68.18(19) ?
O3A S3A C2A C1A . . . . -160.72(16) ?
C4A S3A C2A C1A . . . . -44.15(19) ?
O9'A C9A C6A C5A . . . . 12.8(4) ?
O9A C9A C6A C5A . . . . -169.2(2) ?
O9'A C9A C6A C7A . . . . 121.5(3) ?
O9A C9A C6A C7A . . . . -60.4(3) ?
C8A C7A C6A C9A . . . . -27.1(3) ?
C1A C7A C6A C9A . . . . -139.1(2) ?
C8A C7A C6A C5A . . . . 96.3(2) ?
C1A C7A C6A C5A . . . . -15.7(2) ?
C9A C6A C5A C4A . . . . -105.3(3) ?
C7A C6A C5A C4A . . . . 129.6(2) ?
C9A C6A C5A C1A . . . . 140.6(2) ?
C7A C6A C5A C1A . . . . 15.6(2) ?
C2A C1A C5A C4A . . . . -19.1(3) ?
C7A C1A C5A C4A . . . . -135.7(2) ?
C2A C1A C5A C6A . . . . 101.1(2) ?
C7A C1A C5A C6A . . . . -15.5(2) ?
C6A C5A C4A S3A . . . . -112.2(2) ?
C1A C5A C4A S3A . . . . -11.9(2) ?
O3'A S3A C4A C5A . . . . -79.33(18) ?
O3A S3A C4A C5A . . . . 149.83(16) ?
C2A S3A C4A C5A . . . . 32.81(19) ?
O9'B C9B C6B C7B . . . . 19.1(4) ?
O9B C9B C6B C7B . . . . -163.2(2) ?
O9'B C9B C6B C5B . . . . -82.9(3) ?
O9B C9B C6B C5B . . . . 94.8(3) ?
C9B C6B C5B C4B . . . . -127.5(2) ?
C7B C6B C5B C4B . . . . 111.3(2) ?
C9B C6B C5B C1B . . . . 118.9(2) ?
C7B C6B C5B C1B . . . . -2.20(19) ?
C1B C5B C4B S3B . . . . 21.8(3) ?
C6B C5B C4B S3B . . . . -78.8(2) ?
O3'B S3B C4B C5B . . . . 78.8(2) ?
O3B S3B C4B C5B . . . . -149.72(17) ?
C2B S3B C4B C5B . . . . -33.9(2) ?
O8'B C8B C7B C1B . . . . -9.8(4) ?
O8B C8B C7B C1B . . . . 173.3(2) ?
O8'B C8B C7B C6B . . . . -116.6(3) ?
O8B C8B C7B C6B . . . . 66.4(3) ?
C9B C6B C7B C8B . . . . 8.1(4) ?
C5B C6B C7B C8B . . . . 122.9(2) ?
C9B C6B C7B C1B . . . . -112.5(2) ?
C5B C6B C7B C1B . . . . 2.24(19) ?
C8B C7B C1B C2B . . . . 121.9(3) ?
C6B C7B C1B C2B . . . . -114.9(2) ?
C8B C7B C1B C5B . . . . -125.4(2) ?
C6B C7B C1B C5B . . . . -2.24(19) ?
C4B C5B C1B C2B . . . . 2.8(3) ?
C6B C5B C1B C2B . . . . 121.2(2) ?
C4B C5B C1B C7B . . . . -116.1(2) ?
C6B C5B C1B C7B . . . . 2.23(19) ?
C7B C1B C2B S3B . . . . 74.7(2) ?
C5B C1B C2B S3B . . . . -26.2(2) ?
O3'B S3B C2B C1B . . . . -76.75(19) ?
O3B S3B C2B C1B . . . . 152.21(16) ?
C4B S3B C2B C1B . . . . 35.56(19) ?
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
O8A H8A O9'B 2_645 0.69(4) 1.99(4) 2.686(3) 178(5)
O9A H9A O3B . 0.84(4) 2.02(4) 2.834(3) 163(3)
O9B H9B O9'A 3_686 0.80(4) 1.83(4) 2.618(3) 166(4)
O8B H8B O3A 4_686 0.94(4) 1.78(4) 2.700(3) 165(3)