#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/00/7150000.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_7150000
loop_
_publ_author_name
'Pritchard, Robin G.'
'Stoodley, Richard J.'
'Yuen, Wai-Hung'
_publ_section_title
;
 Studies related to carba-pyranoses: synthesis of acetylated
 derivatives of
 4-amino-2,4-dideoxy-3-O-(beta-D-glucopyranosyl)-beta-L-(and beta-D-)
 altrocarba-pyranose from a D-glucose template.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              162
_journal_page_last               171
_journal_paper_doi               10.1039/b410556g
_journal_volume                  3
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H31 N1 O15'
_chemical_formula_sum            'C22 H31 N O15'
_chemical_formula_weight         549.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-07-20T00:21:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.380(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.773(1)
_cell_length_b                   22.641(3)
_cell_length_c                   10.86(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_measurement_wavelength     0.71073
_cell_volume                     1369(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.020001
_diffrn_orient_matrix_UB_12      -0.00335
_diffrn_orient_matrix_UB_13      0.094061
_diffrn_orient_matrix_UB_21      -0.166928
_diffrn_orient_matrix_UB_22      -0.015986
_diffrn_orient_matrix_UB_23      -0.016465
_diffrn_orient_matrix_UB_31      0.063356
_diffrn_orient_matrix_UB_32      -0.041036
_diffrn_orient_matrix_UB_33      -0.001245
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4176
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.33
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                1085
_reflns_number_total             2451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410556g.txt
_cod_data_source_block           simon
_cod_original_cell_volume        1368.6(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7150000
_diffrn_standards_decay_corr_max 1.017
_diffrn_standards_decay_corr_min 0.919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1' C 0.3903(15) 0.2891(4) 0.2544(8) 0.051(2) Uani 1 1 d . . .
H1' H 0.2662 0.3037 0.2933 0.061 Uiso 1 1 calc R . .
C1 C 0.2853(15) 0.1071(3) 0.4603(7) 0.049(2) Uani 1 1 d . . .
H1 H 0.1222 0.1083 0.4035 0.058 Uiso 1 1 calc R . .
C2' C 0.5719(15) 0.3368(3) 0.2559(7) 0.047(2) Uani 1 1 d . . .
H2' H 0.7108 0.3201 0.2322 0.056 Uiso 1 1 calc R . .
C2 C 0.4449(15) 0.1446(3) 0.4002(7) 0.047(2) Uani 1 1 d . . .
H2 H 0.6089 0.1439 0.4562 0.056 Uiso 1 1 calc R . .
C3' C 0.4710(15) 0.3872(3) 0.1691(7) 0.042(2) Uani 1 1 d . . .
H3' H 0.3649 0.4104 0.2074 0.051 Uiso 1 1 calc R . .
C3 C 0.3581(15) 0.2079(3) 0.3849(7) 0.047(2) Uani 1 1 d . . .
H3 H 0.1926 0.2084 0.3308 0.056 Uiso 1 1 calc R . .
C4 C 0.3613(16) 0.2336(4) 0.5123(8) 0.058(2) Uani 1 1 d . . .
H4A H 0.3055 0.2741 0.5018 0.07 Uiso 1 1 calc R . .
H4B H 0.5244 0.2335 0.5669 0.07 Uiso 1 1 calc R . .
C4' C 0.3271(15) 0.3648(3) 0.0388(7) 0.048(2) Uani 1 1 d . . .
H4' H 0.4355 0.3483 -0.0082 0.058 Uiso 1 1 calc R . .
C5 C 0.2022(18) 0.1980(4) 0.5739(8) 0.067(3) Uani 1 1 d . . .
H5A H 0.0373 0.2001 0.5193 0.08 Uiso 1 1 calc R . .
C5' C 0.1491(17) 0.3187(3) 0.0544(8) 0.054(2) Uani 1 1 d . . .
H5' H 0.0415 0.3356 0.1014 0.065 Uiso 1 1 calc R . .
C6 C 0.2771(16) 0.1343(3) 0.5887(7) 0.059(3) Uani 1 1 d . . .
H6A H 0.1647 0.1123 0.6233 0.071 Uiso 1 1 calc R . .
H6B H 0.4347 0.1313 0.6486 0.071 Uiso 1 1 calc R . .
C6' C 0.0023(18) 0.2938(5) -0.0711(9) 0.084(3) Uani 1 1 d . . .
H61' H -0.0803 0.3251 -0.1264 0.1 Uiso 1 1 calc R . .
H62' H 0.1046 0.2728 -0.1143 0.1 Uiso 1 1 calc R . .
C7 C 0.3582(19) 0.0445(4) 0.4788(7) 0.051(2) Uani 1 1 d . . .
C7' C 0.874(2) 0.3590(4) 0.4496(10) 0.065(3) Uani 1 1 d . . .
C8 C 0.6788(19) -0.0240(4) 0.5137(10) 0.093(3) Uani 1 1 d . . .
H8A H 0.8481 -0.0245 0.5208 0.139 Uiso 1 1 calc R . .
H8B H 0.597 -0.0488 0.444 0.139 Uiso 1 1 calc R . .
H8C H 0.6505 -0.0384 0.5916 0.139 Uiso 1 1 calc R . .
C8' C 0.9153(18) 0.3659(4) 0.5901(8) 0.079(3) Uani 1 1 d . . .
H81' H 0.7634 0.3677 0.6103 0.118 Uiso 1 1 calc R . .
H82' H 1.0033 0.4016 0.6175 0.118 Uiso 1 1 calc R . .
H83' H 1.0055 0.3328 0.6329 0.118 Uiso 1 1 calc R . .
C9' C 0.6415(19) 0.4834(4) 0.1663(8) 0.060(3) Uani 1 1 d . . .
C10' C 0.8535(17) 0.5147(4) 0.1395(10) 0.085(3) Uani 1 1 d . . .
H10A H 0.9612 0.4862 0.1197 0.128 Uiso 1 1 calc R . .
H10B H 0.9361 0.5369 0.2135 0.128 Uiso 1 1 calc R . .
H10C H 0.7983 0.541 0.0684 0.128 Uiso 1 1 calc R . .
C11' C 0.271(2) 0.4395(5) -0.1269(10) 0.079(4) Uani 1 1 d . . .
C12' C 0.133(3) 0.4926(4) -0.1715(9) 0.123(5) Uani 1 1 d . . .
H12A H 0.0109 0.4972 -0.1268 0.185 Uiso 1 1 calc R . .
H12B H 0.0582 0.4893 -0.2615 0.185 Uiso 1 1 calc R . .
H12C H 0.2371 0.5263 -0.1558 0.185 Uiso 1 1 calc R . .
C13' C -0.199(2) 0.2005(5) -0.0942(9) 0.077(3) Uani 1 1 d . . .
C14' C -0.3600(19) 0.1630(5) -0.0398(9) 0.102(4) Uani 1 1 d . . .
H14A H -0.4028 0.184 0.0277 0.154 Uiso 1 1 calc R . .
H14B H -0.2779 0.1271 -0.0066 0.154 Uiso 1 1 calc R . .
H14C H -0.5027 0.1536 -0.1056 0.154 Uiso 1 1 calc R . .
N1 N 0.449(2) 0.1216(3) 0.2722(9) 0.077(3) Uani 1 1 d . . .
O2' O 0.6439(11) 0.3574(2) 0.3850(5) 0.0520(15) Uani 1 1 d . . .
O2A O 0.2655(19) 0.1098(4) 0.1961(7) 0.125(4) Uani 1 1 d . . .
O2B O 0.6516(16) 0.1167(4) 0.2562(7) 0.116(3) Uani 1 1 d . . .
O3' O 0.6655(10) 0.4242(2) 0.1549(4) 0.0532(15) Uani 1 1 d . . .
O3 O 0.5065(10) 0.2406(2) 0.3226(5) 0.0552(15) Uani 1 1 d . . .
O4' O 0.1967(11) 0.4141(2) -0.0298(5) 0.0653(17) Uani 1 1 d . . .
O5' O 0.2843(10) 0.2718(2) 0.1266(5) 0.0525(16) Uani 1 1 d . . .
O5 O 0.2094(14) 0.2262(2) 0.6929(6) 0.104(3) Uani 1 1 d . . .
H5 H 0.2553 0.2025 0.7514 0.155 Uiso 1 1 calc R . .
O6' O -0.1704(11) 0.2534(3) -0.0388(5) 0.075(2) Uani 1 1 d . . .
O7' O 1.0345(13) 0.3552(4) 0.3984(7) 0.103(2) Uani 1 1 d . . .
O7A O 0.2255(12) 0.0054(3) 0.4879(7) 0.088(2) Uani 1 1 d . . .
O7B O 0.5884(12) 0.0364(2) 0.4906(6) 0.0663(17) Uani 1 1 d . . .
O9' O 0.4776(13) 0.5067(3) 0.1924(7) 0.095(3) Uani 1 1 d . . .
O11' O 0.4393(17) 0.4202(4) -0.1596(7) 0.118(3) Uani 1 1 d . . .
O13' O -0.1160(16) 0.1878(3) -0.1789(7) 0.129(3) Uani 1 1 d . . .
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 0 '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 0.006 '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
-1 -1 1
-1 -2 1
1 2 -1
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_3
_geom_angle_publ_flag
O3 C1' O5' 108.9(7) . . ?
O3 C1' C2' 108.9(6) . . ?
O5' C1' C2' 109.2(6) . . ?
O3 C1' H1' 109.9 . . ?
O5' C1' H1' 109.9 . . ?
C2' C1' H1' 109.9 . . ?
C7 C1 C2 114.2(7) . . ?
C7 C1 C6 109.7(6) . . ?
C2 C1 C6 109.5(6) . . ?
C7 C1 H1 107.7 . . ?
C2 C1 H1 107.7 . . ?
C6 C1 H1 107.7 . . ?
O2' C2' C3' 109.4(6) . . ?
O2' C2' C1' 105.4(7) . . ?
C3' C2' C1' 112.8(6) . . ?
O2' C2' H2' 109.7 . . ?
C3' C2' H2' 109.7 . . ?
C1' C2' H2' 109.7 . . ?
N1 C2 C3 108.4(6) . . ?
N1 C2 C1 111.5(7) . . ?
C3 C2 C1 110.8(6) . . ?
N1 C2 H2 108.7 . . ?
C3 C2 H2 108.7 . . ?
C1 C2 H2 108.7 . . ?
O3' C3' C2' 109.1(6) . . ?
O3' C3' C4' 110.0(6) . . ?
C2' C3' C4' 110.8(6) . . ?
O3' C3' H3' 109 . . ?
C2' C3' H3' 109 . . ?
C4' C3' H3' 109 . . ?
O3 C3 C4 111.9(7) . . ?
O3 C3 C2 108.7(6) . . ?
C4 C3 C2 110.1(6) . . ?
O3 C3 H3 108.7 . . ?
C4 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C3 C4 C5 110.1(7) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
O4' C4' C5' 108.5(7) . . ?
O4' C4' C3' 107.6(6) . . ?
C5' C4' C3' 110.2(6) . . ?
O4' C4' H4' 110.2 . . ?
C5' C4' H4' 110.2 . . ?
C3' C4' H4' 110.2 . . ?
O5 C5 C6 113.1(7) . . ?
O5 C5 C4 106.8(7) . . ?
C6 C5 C4 111.6(7) . . ?
O5 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
O5' C5' C4' 106.7(7) . . ?
O5' C5' C6' 108.2(7) . . ?
C4' C5' C6' 113.2(7) . . ?
O5' C5' H5' 109.5 . . ?
C4' C5' H5' 109.5 . . ?
C6' C5' H5' 109.5 . . ?
C5 C6 C1 111.4(7) . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
O6' C6' C5' 105.8(7) . . ?
O6' C6' H61' 110.6 . . ?
C5' C6' H61' 110.6 . . ?
O6' C6' H62' 110.6 . . ?
C5' C6' H62' 110.6 . . ?
H61' C6' H62' 108.7 . . ?
O7A C7 O7B 122.9(8) . . ?
O7A C7 C1 124.0(10) . . ?
O7B C7 C1 113.1(8) . . ?
O7' C7' O2' 122.6(9) . . ?
O7' C7' C8' 123.3(10) . . ?
O2' C7' C8' 114.1(10) . . ?
O7B C8 H8A 109.5 . . ?
O7B C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O7B C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7' C8' H81' 109.5 . . ?
C7' C8' H82' 109.5 . . ?
H81' C8' H82' 109.5 . . ?
C7' C8' H83' 109.5 . . ?
H81' C8' H83' 109.5 . . ?
H82' C8' H83' 109.5 . . ?
O9' C9' O3' 124.8(9) . . ?
O9' C9' C10' 125.3(9) . . ?
O3' C9' C10' 109.8(9) . . ?
C9' C10' H10A 109.5 . . ?
C9' C10' H10B 109.5 . . ?
H10A C10' H10B 109.5 . . ?
C9' C10' H10C 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
O11' C11' O4' 121.2(11) . . ?
O11' C11' C12' 128.3(12) . . ?
O4' C11' C12' 110.3(11) . . ?
C11' C12' H12A 109.5 . . ?
C11' C12' H12B 109.5 . . ?
H12A C12' H12B 109.5 . . ?
C11' C12' H12C 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
O13' C13' O6' 122.9(10) . . ?
O13' C13' C14' 126.5(11) . . ?
O6' C13' C14' 110.5(9) . . ?
C13' C14' H14A 109.5 . . ?
C13' C14' H14B 109.5 . . ?
H14A C14' H14B 109.5 . . ?
C13' C14' H14C 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
O2A N1 O2B 125.9(10) . . ?
O2A N1 C2 119.6(10) . . ?
O2B N1 C2 114.5(10) . . ?
C7' O2' C2' 121.0(7) . . ?
C9' O3' C3' 117.6(7) . . ?
C1' O3 C3 113.3(6) . . ?
C11' O4' C4' 119.8(8) . . ?
C1' O5' C5' 111.4(6) . . ?
C5 O5 H5 109.5 . . ?
C13' O6' C6' 117.7(8) . . ?
C7 O7B C8 117.0(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1' O3 1.393(9) . ?
C1' O5' 1.416(8) . ?
C1' C2' 1.502(10) . ?
C1' H1' 0.98 . ?
C1 C7 1.476(11) . ?
C1 C2 1.521(10) . ?
C1 C6 1.536(9) . ?
C1 H1 0.98 . ?
C2' O2' 1.431(8) . ?
C2' C3' 1.496(10) . ?
C2' H2' 0.98 . ?
C2 N1 1.491(10) . ?
C2 C3 1.512(9) . ?
C2 H2 0.98 . ?
C3' O3' 1.442(8) . ?
C3' C4' 1.526(10) . ?
C3' H3' 0.98 . ?
C3 O3 1.432(8) . ?
C3 C4 1.497(10) . ?
C3 H3 0.98 . ?
C4 C5 1.504(10) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C4' O4' 1.439(9) . ?
C4' C5' 1.505(10) . ?
C4' H4' 0.98 . ?
C5 O5 1.432(9) . ?
C5 C6 1.503(10) . ?
C5 H5A 0.98 . ?
C5' O5' 1.424(8) . ?
C5' C6' 1.510(10) . ?
C5' H5' 0.98 . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C6' O6' 1.461(9) . ?
C6' H61' 0.97 . ?
C6' H62' 0.97 . ?
C7 O7A 1.193(9) . ?
C7 O7B 1.314(9) . ?
C7' O7' 1.202(10) . ?
C7' O2' 1.330(11) . ?
C7' C8' 1.489(11) . ?
C8 O7B 1.462(9) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C8' H81' 0.96 . ?
C8' H82' 0.96 . ?
C8' H83' 0.96 . ?
C9' O9' 1.181(10) . ?
C9' O3' 1.356(9) . ?
C9' C10' 1.508(11) . ?
C10' H10A 0.96 . ?
C10' H10B 0.96 . ?
C10' H10C 0.96 . ?
C11' O11' 1.200(11) . ?
C11' O4' 1.368(11) . ?
C11' C12' 1.453(13) . ?
C12' H12A 0.96 . ?
C12' H12B 0.96 . ?
C12' H12C 0.96 . ?
C13' O13' 1.180(10) . ?
C13' O6' 1.333(11) . ?
C13' C14' 1.490(12) . ?
C14' H14A 0.96 . ?
C14' H14B 0.96 . ?
C14' H14C 0.96 . ?
N1 O2A 1.190(10) . ?
N1 O2B 1.230(10) . ?
O5 H5 0.82 . ?
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
O3 C1' C2' O2' -69.2(7) . . . . ?
O5' C1' C2' O2' 171.9(6) . . . . ?
O3 C1' C2' C3' 171.5(6) . . . . ?
O5' C1' C2' C3' 52.7(8) . . . . ?
C7 C1 C2 N1 59.2(9) . . . . ?
C6 C1 C2 N1 -177.3(7) . . . . ?
C7 C1 C2 C3 -180.0(7) . . . . ?
C6 C1 C2 C3 -56.5(9) . . . . ?
O2' C2' C3' O3' 75.4(8) . . . . ?
C1' C2' C3' O3' -167.7(6) . . . . ?
O2' C2' C3' C4' -163.4(6) . . . . ?
C1' C2' C3' C4' -46.5(8) . . . . ?
N1 C2 C3 O3 -54.6(9) . . . . ?
C1 C2 C3 O3 -177.3(6) . . . . ?
N1 C2 C3 C4 -177.5(8) . . . . ?
C1 C2 C3 C4 59.8(8) . . . . ?
O3 C3 C4 C5 179.7(6) . . . . ?
C2 C3 C4 C5 -59.3(9) . . . . ?
O3' C3' C4' O4' -70.8(7) . . . . ?
C2' C3' C4' O4' 168.5(6) . . . . ?
O3' C3' C4' C5' 171.1(7) . . . . ?
C2' C3' C4' C5' 50.4(9) . . . . ?
C3 C4 C5 O5 -178.4(7) . . . . ?
C3 C4 C5 C6 57.6(10) . . . . ?
O4' C4' C5' O5' -177.8(6) . . . . ?
C3' C4' C5' O5' -60.2(8) . . . . ?
O4' C4' C5' C6' 63.2(9) . . . . ?
C3' C4' C5' C6' -179.2(7) . . . . ?
O5 C5 C6 C1 -175.7(7) . . . . ?
C4 C5 C6 C1 -55.3(9) . . . . ?
C7 C1 C6 C5 -179.7(8) . . . . ?
C2 C1 C6 C5 54.2(9) . . . . ?
O5' C5' C6' O6' 65.9(9) . . . . ?
C4' C5' C6' O6' -176.1(7) . . . . ?
C2 C1 C7 O7A -157.0(8) . . . . ?
C6 C1 C7 O7A 79.6(10) . . . . ?
C2 C1 C7 O7B 26.2(10) . . . . ?
C6 C1 C7 O7B -97.2(8) . . . . ?
C3 C2 N1 O2A -73.9(11) . . . . ?
C1 C2 N1 O2A 48.3(11) . . . . ?
C3 C2 N1 O2B 106.0(9) . . . . ?
C1 C2 N1 O2B -131.8(8) . . . . ?
O7' C7' O2' C2' 15.4(14) . . . . ?
C8' C7' O2' C2' -164.5(7) . . . . ?
C3' C2' O2' C7' -112.4(8) . . . . ?
C1' C2' O2' C7' 126.1(8) . . . . ?
O9' C9' O3' C3' 3.4(13) . . . . ?
C10' C9' O3' C3' -176.1(7) . . . . ?
C2' C3' O3' C9' -133.5(7) . . . . ?
C4' C3' O3' C9' 104.7(8) . . . . ?
O5' C1' O3 C3 -92.3(7) . . . . ?
C2' C1' O3 C3 148.7(6) . . . . ?
C4 C3 O3 C1' -84.9(8) . . . . ?
C2 C3 O3 C1' 153.3(6) . . . . ?
O11' C11' O4' C4' 2.8(14) . . . . ?
C12' C11' O4' C4' -173.0(8) . . . . ?
C5' C4' O4' C11' -135.4(8) . . . . ?
C3' C4' O4' C11' 105.4(7) . . . . ?
O3 C1' O5' C5' 176.1(6) . . . . ?
C2' C1' O5' C5' -65.1(8) . . . . ?
C4' C5' O5' C1' 69.2(7) . . . . ?
C6' C5' O5' C1' -168.7(6) . . . . ?
O13' C13' O6' C6' -9.9(15) . . . . ?
C14' C13' O6' C6' 173.7(8) . . . . ?
C5' C6' O6' C13' -133.9(8) . . . . ?
O7A C7 O7B C8 1.1(13) . . . . ?
C1 C7 O7B C8 178.0(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9528287
