#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/69/2206992.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_2206992
loop_
_publ_author_name
'Hörger, Rolf'
'Marsch, Michael'
'Geyer, Armin'
'Harms, Klaus'
_publ_section_title
;(3aS,4S,4aS,7R,9S,9aS)-Methyl
 4-benzyloxy-9-methylsulfonyloxy-2,2-dimethyl-8-oxooctahydro-1,3-dioxa-5-thia-7a-azacyclopenta[f]azulene-7-carboxylate
 toluene solvate
;
_journal_coeditor_code           IS6126
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3447
_journal_page_last               o3448
_journal_paper_doi               10.1107/S160053680503031X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H27 N O9 S2 , C7 H8'
_chemical_formula_moiety         'C21 H27 N O9 S2 , C7 H8'
_chemical_formula_sum            'C28 H35 N O9 S2'
_chemical_formula_weight         593.69
_chemical_name_systematic
;
(3aS,4S,4aS,7R,9S,9aS)-Methyl
4-benzyloxy-9-methanesulfonyloxy-2,2-dimethyl-8-oxo-
octahydro-1,3-dioxa-5-thia-7a-aza-cyclopenta[f]azulene-7-carboxylate
toluene solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1251(6)
_cell_length_b                   11.4082(5)
_cell_length_c                   25.4972(15)
_cell_measurement_reflns_used    21120
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      1.6
_cell_volume                     2945.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29561
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details 'Flack (1983), with 2479 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.89
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.89
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0245P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                4668
_reflns_number_total             5724
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is6126.cif
_cod_data_source_block           I
_cod_database_code               2206992
_cod_database_fobs_code          2206992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_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_type_symbol
C2 0.85020(18) 0.77782(18) 0.95213(7) 0.0327(4) Uani d . 1 C
C3 0.77303(18) 0.81284(15) 1.00038(6) 0.0284(4) Uani d . 1 C
C5 0.66584(16) 0.99122(15) 1.02784(6) 0.0274(4) Uani d . 1 C
C6 0.65173(15) 1.12417(16) 1.03027(6) 0.0257(4) Uani d . 1 C
C7 0.65328(16) 1.18138(15) 0.97693(7) 0.0258(4) Uani d . 1 C
C8 0.78920(15) 1.19366(14) 0.95286(7) 0.0260(4) Uani d . 1 C
C9 0.84404(15) 1.08227(14) 0.92964(6) 0.0240(4) Uani d . 1 C
C9A 0.87964(15) 0.99958(15) 0.97450(7) 0.0254(4) Uani d . 1 C
C10 0.84174(16) 0.77455(16) 1.05094(7) 0.0309(4) Uani d . 1 C
C11 0.9268(2) 0.6090(2) 1.09615(8) 0.0554(6) Uani d . 1 C
H11A 1.021 0.6278 1.0937 0.083 Uiso calc R 1 H
H11B 0.9152 0.5237 1.0961 0.083 Uiso calc R 1 H
H11C 0.8908 0.6417 1.1287 0.083 Uiso calc R 1 H
C12 0.7384(2) 1.07822(18) 1.15471(7) 0.0494(5) Uani d . 1 C
H12A 0.8265 1.044 1.1501 0.074 Uiso calc R 1 H
H12B 0.6717 1.0242 1.1408 0.074 Uiso calc R 1 H
H12C 0.722 1.0917 1.1921 0.074 Uiso calc R 1 H
C13 0.68236(15) 1.36643(16) 0.94038(6) 0.0310(4) Uani d . 1 C
C14 0.59257(19) 1.41538(19) 0.89905(8) 0.0451(5) Uani d . 1 C
H14A 0.6454 1.4545 0.872 0.068 Uiso calc R 1 H
H14B 0.532 1.4721 0.915 0.068 Uiso calc R 1 H
H14C 0.5417 1.3516 0.8831 0.068 Uiso calc R 1 H
C15 0.76028(19) 1.45711(16) 0.96994(8) 0.0481(5) Uani d . 1 C
H15A 0.8127 1.4187 0.9973 0.072 Uiso calc R 1 H
H15B 0.6996 1.5135 0.9861 0.072 Uiso calc R 1 H
H15C 0.8193 1.4983 0.9457 0.072 Uiso calc R 1 H
C16 0.7629(2) 1.0592(2) 0.84192(7) 0.0407(5) Uani d . 1 C
C17 0.67606(17) 0.97882(16) 0.81073(6) 0.0317(4) Uani d . 1 C
C18 0.7155(2) 0.86566(19) 0.79949(7) 0.0438(5) Uani d . 1 C
C19 0.6336(2) 0.7906(2) 0.77242(9) 0.0529(6) Uani d . 1 C
C20 0.5112(2) 0.8287(2) 0.75569(8) 0.0500(6) Uani d . 1 C
C21 0.4712(2) 0.9403(2) 0.76620(8) 0.0490(5) Uani d . 1 C
C22 0.5527(2) 1.0145(2) 0.79395(8) 0.0420(5) Uani d . 1 C
C30 0.89040(19) 0.4904(2) 0.78038(9) 0.0551(6) Uani d . 1 C
C31 0.8776(2) 0.3675(2) 0.78532(10) 0.0592(7) Uani d . 1 C
H31 0.8773 0.3325 0.8191 0.071 Uiso calc R 1 H
C32 0.8657(2) 0.2987(3) 0.74165(11) 0.0697(7) Uani d . 1 C
H32 0.8581 0.2162 0.7457 0.084 Uiso calc R 1 H
C33 0.8646(2) 0.3454(3) 0.69237(11) 0.0694(7) Uani d . 1 C
H33 0.8559 0.2965 0.6624 0.083 Uiso calc R 1 H
C34 0.8763(2) 0.4653(2) 0.68713(10) 0.0573(6) Uani d . 1 C
H34 0.8753 0.4987 0.653 0.069 Uiso calc R 1 H
C35 0.88932(19) 0.5379(2) 0.72985(9) 0.0522(6) Uani d . 1 C
H35 0.8976 0.6202 0.725 0.063 Uiso calc R 1 H
C36 0.9004(3) 0.5663(3) 0.82670(10) 0.0774(8) Uani d . 1 C
H36A 0.9671 0.6269 0.8205 0.116 Uiso calc R 1 H
H36B 0.926 0.5192 0.8572 0.116 Uiso calc R 1 H
H36C 0.8147 0.6034 0.8334 0.116 Uiso calc R 1 H
N4 0.76355(12) 0.94071(11) 0.99905(5) 0.0260(3) Uani d . 1 N
O1 0.85730(13) 0.65943(11) 1.05137(5) 0.0436(3) Uani d . 1 O
O2 0.87554(15) 0.83954(12) 1.08513(6) 0.0547(4) Uani d . 1 O
O3 0.58434(11) 0.93119(11) 1.05154(5) 0.0393(3) Uani d . 1 O
O4 0.75838(11) 1.17361(9) 1.06204(4) 0.0297(3) Uani d . 1 O
O5 0.83811(13) 1.28422(13) 1.13417(5) 0.0481(3) Uani d . 1 O
O6 0.59851(13) 1.25617(13) 1.12440(5) 0.0504(4) Uani d . 1 O
O7 0.76835(11) 1.28370(10) 0.91533(4) 0.0297(2) Uani d . 1 O
O8 0.60683(10) 1.29935(11) 0.97846(4) 0.0311(3) Uani d . 1 O
O9 0.75513(10) 1.02311(10) 0.89575(4) 0.0276(3) Uani d . 1 O
S1 0.98560(4) 0.88067(4) 0.951666(19) 0.03503(11) Uani d . 1 S
S2 0.72970(4) 1.21124(4) 1.120997(17) 0.03626(11) Uani d . 1 S
H2A 0.7945(15) 0.7885(15) 0.9224(6) 0.029(4) Uiso d . 1 H
H2B 0.8819(15) 0.7044(16) 0.9560(6) 0.025(4) Uiso d . 1 H
H3 0.6866(15) 0.7838(15) 1.0003(6) 0.021(4) Uiso d . 1 H
H6 0.5732(15) 1.1390(13) 1.0478(6) 0.019(4) Uiso d . 1 H
H7 0.5990(14) 1.1384(14) 0.9551(6) 0.018(4) Uiso d . 1 H
H8 0.8501(15) 1.2212(14) 0.9781(6) 0.017(4) Uiso d . 1 H
H9 0.9279(15) 1.1005(14) 0.9112(6) 0.019(4) Uiso d . 1 H
H9A 0.9303(14) 1.0440(15) 1.0018(6) 0.026(4) Uiso d . 1 H
H16A 0.725(2) 1.146(2) 0.8388(8) 0.069(7) Uiso d . 1 H
H16B 0.8536(19) 1.0503(17) 0.8334(8) 0.044(6) Uiso d . 1 H
H18 0.800(2) 0.8411(18) 0.8093(8) 0.053(6) Uiso d . 1 H
H19 0.6686(19) 0.715(2) 0.7642(7) 0.052(6) Uiso d . 1 H
H20 0.455(2) 0.778(2) 0.7372(9) 0.064(7) Uiso d . 1 H
H21 0.385(2) 0.968(2) 0.7547(9) 0.071(7) Uiso d . 1 H
H22 0.528(2) 1.086(2) 0.8011(8) 0.057(7) Uiso d . 1 H
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'
S S 0.1246 0.1234 '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
C3 C2 S1 103.08(12) y
C3 C2 H2A 107.9(10) ?
S1 C2 H2A 111.2(10) ?
C3 C2 H2B 109.9(10) ?
S1 C2 H2B 109.5(10) ?
H2A C2 H2B 114.6(15) ?
N4 C3 C2 106.19(14) y
N4 C3 C10 109.55(14) ?
C2 C3 C10 112.07(14) ?
N4 C3 H3 106.9(10) ?
C2 C3 H3 112.9(10) ?
C10 C3 H3 109.0(10) ?
O3 C5 N4 121.13(15) ?
O3 C5 C6 118.07(15) ?
N4 C5 C6 120.77(14) y
O4 C6 C7 108.94(13) ?
O4 C6 C5 109.68(13) ?
C7 C6 C5 113.13(14) y
O4 C6 H6 107.2(9) ?
C7 C6 H6 111.4(9) ?
C5 C6 H6 106.3(10) ?
O8 C7 C6 112.34(14) y
O8 C7 C8 102.92(13) y
C6 C7 C8 114.53(14) y
O8 C7 H7 108.8(9) ?
C6 C7 H7 107.9(10) ?
C8 C7 H7 110.3(9) ?
O7 C8 C9 113.58(13) y
O7 C8 C7 101.84(12) y
C9 C8 C7 114.59(14) y
O7 C8 H8 108.4(10) ?
C9 C8 H8 107.9(10) ?
C7 C8 H8 110.3(9) ?
O9 C9 C8 113.98(13) ?
O9 C9 C9A 108.20(13) ?
C8 C9 C9A 108.29(13) y
O9 C9 H9 110.8(9) ?
C8 C9 H9 108.9(10) ?
C9A C9 H9 106.4(9) ?
N4 C9A C9 114.01(12) y
N4 C9A S1 105.22(11) y
C9 C9A S1 111.06(11) y
N4 C9A H9A 109.9(9) ?
C9 C9A H9A 109.2(10) ?
S1 C9A H9A 107.2(9) ?
O2 C10 O1 125.18(17) ?
O2 C10 C3 124.65(16) ?
O1 C10 C3 110.18(15) ?
O1 C11 H11A 109.5 ?
O1 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
O1 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
S2 C12 H12A 109.5 ?
S2 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
S2 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
O7 C13 O8 105.69(13) y
O7 C13 C14 107.47(14) ?
O8 C13 C14 110.27(13) ?
O7 C13 C15 110.95(13) ?
O8 C13 C15 107.65(14) ?
C14 C13 C15 114.47(17) ?
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 ?
C13 C15 H15A 109.5 ?
C13 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C13 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
O9 C16 C17 107.45(15) ?
O9 C16 H16A 108.5(12) ?
C17 C16 H16A 108.4(12) ?
O9 C16 H16B 103.9(12) ?
C17 C16 H16B 112.4(12) ?
H16A C16 H16B 115.8(18) ?
C18 C17 C22 118.20(18) ?
C18 C17 C16 120.85(18) ?
C22 C17 C16 120.92(19) ?
C19 C18 C17 120.7(2) ?
C19 C18 H18 120.0(13) ?
C17 C18 H18 119.3(13) ?
C18 C19 C20 120.0(2) ?
C18 C19 H19 116.6(12) ?
C20 C19 H19 123.3(12) ?
C21 C20 C19 120.0(2) ?
C21 C20 H20 119.6(14) ?
C19 C20 H20 120.4(14) ?
C20 C21 C22 119.9(2) ?
C20 C21 H21 120.6(15) ?
C22 C21 H21 119.5(15) ?
C21 C22 C17 121.2(2) ?
C21 C22 H22 120.5(14) ?
C17 C22 H22 118.2(14) ?
C35 C30 C31 117.8(2) ?
C35 C30 C36 120.9(2) ?
C31 C30 C36 121.3(2) ?
C32 C31 C30 120.3(2) ?
C32 C31 H31 119.8 ?
C30 C31 H31 119.8 ?
C33 C32 C31 121.8(3) ?
C33 C32 H32 119.1 ?
C31 C32 H32 119.1 ?
C32 C33 C34 118.4(3) ?
C32 C33 H33 120.8 ?
C34 C33 H33 120.8 ?
C35 C34 C33 121.9(2) ?
C35 C34 H34 119 ?
C33 C34 H34 119 ?
C34 C35 C30 119.8(2) ?
C34 C35 H35 120.1 ?
C30 C35 H35 120.1 ?
C30 C36 H36A 109.5 ?
C30 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C30 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
C5 N4 C3 117.25(14) y
C5 N4 C9A 127.52(14) y
C3 N4 C9A 114.03(13) y
C10 O1 C11 117.07(16) ?
C6 O4 S2 119.52(10) ?
C8 O7 C13 105.45(11) y
C7 O8 C13 107.76(12) y
C9 O9 C16 114.29(13) ?
C2 S1 C9A 91.98(8) y
O5 S2 O6 119.70(9) ?
O5 S2 O4 103.95(7) ?
O6 S2 O4 108.94(7) ?
O5 S2 C12 110.77(10) ?
O6 S2 C12 109.23(10) ?
O4 S2 C12 102.80(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C2 C3 1.511(2) y
C2 S1 1.8046(19) y
C2 H2A 0.953(16) ?
C2 H2B 0.902(18) ?
C3 N4 1.462(2) y
C3 C10 1.529(2) ?
C3 H3 0.936(16) ?
C5 O3 1.2309(19) ?
C5 N4 1.360(2) y
C5 C6 1.525(2) y
C6 O4 1.4629(18) ?
C6 C7 1.509(2) y
C6 H6 0.928(15) ?
C7 O8 1.426(2) y
C7 C8 1.513(2) y
C7 H7 0.923(16) ?
C8 O7 1.4195(19) y
C8 C9 1.508(2) y
C8 H8 0.946(16) ?
C9 O9 1.4187(18) ?
C9 C9A 1.526(2) y
C9 H9 0.992(16) ?
C9A N4 1.491(2) y
C9A S1 1.8249(17) y
C9A H9A 1.002(17) ?
C10 O2 1.194(2) ?
C10 O1 1.323(2) ?
C11 O1 1.459(2) ?
C11 H11A 0.98 ?
C11 H11B 0.98 ?
C11 H11C 0.98 ?
C12 S2 1.746(2) ?
C12 H12A 0.98 ?
C12 H12B 0.98 ?
C12 H12C 0.98 ?
C13 O7 1.434(2) ?
C13 O8 1.4537(19) ?
C13 C14 1.500(2) ?
C13 C15 1.504(2) ?
C14 H14A 0.98 ?
C14 H14B 0.98 ?
C14 H14C 0.98 ?
C15 H15A 0.98 ?
C15 H15B 0.98 ?
C15 H15C 0.98 ?
C16 O9 1.435(2) ?
C16 C17 1.499(3) ?
C16 H16A 1.07(2) ?
C16 H16B 0.949(19) ?
C17 C18 1.381(3) ?
C17 C22 1.382(3) ?
C18 C19 1.377(3) ?
C18 H18 0.93(2) ?
C19 C20 1.381(3) ?
C19 H19 0.96(2) ?
C20 C21 1.362(3) ?
C20 H20 0.93(2) ?
C21 C22 1.378(3) ?
C21 H21 0.98(2) ?
C22 H22 0.87(2) ?
C30 C35 1.398(3) ?
C30 C31 1.413(3) ?
C30 C36 1.468(4) ?
C31 C32 1.368(4) ?
C31 H31 0.95 ?
C32 C33 1.365(3) ?
C32 H32 0.95 ?
C33 C34 1.380(3) ?
C33 H33 0.95 ?
C34 C35 1.375(3) ?
C34 H34 0.95 ?
C35 H35 0.95 ?
C36 H36A 0.98 ?
C36 H36B 0.98 ?
C36 H36C 0.98 ?
O4 S2 1.5902(11) ?
O5 S2 1.4180(14) ?
O6 S2 1.4265(13) ?
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_publ_flag
S1 C2 C3 N4 44.96(15) y
S1 C2 C3 C10 -74.62(16) ?
O3 C5 C6 O4 109.63(16) ?
N4 C5 C6 O4 -72.22(18) ?
O3 C5 C6 C7 -128.53(16) ?
N4 C5 C6 C7 49.6(2) y
O4 C6 C7 O8 -72.79(16) ?
C5 C6 C7 O8 164.96(13) y
O4 C6 C7 C8 44.17(19) ?
C5 C6 C7 C8 -78.08(18) y
O8 C7 C8 O7 -37.25(15) y
C6 C7 C8 O7 -159.49(14) y
O8 C7 C8 C9 -160.31(14) y
C6 C7 C8 C9 77.46(18) y
O7 C8 C9 O9 -67.30(17) y
C7 C8 C9 O9 49.18(18) ?
O7 C8 C9 C9A 172.24(13) y
C7 C8 C9 C9A -71.28(17) y
O9 C9 C9A N4 -47.55(17) ?
C8 C9 C9A N4 76.45(17) y
O9 C9 C9A S1 71.10(14) ?
C8 C9 C9A S1 -164.90(11) y
N4 C3 C10 O2 3.7(2) ?
C2 C3 C10 O2 121.3(2) ?
N4 C3 C10 O1 -176.67(14) ?
C2 C3 C10 O1 -59.08(19) ?
O9 C16 C17 C18 -75.3(2) ?
O9 C16 C17 C22 102.5(2) ?
C22 C17 C18 C19 -0.2(3) ?
C16 C17 C18 C19 177.69(18) ?
C17 C18 C19 C20 0.7(3) ?
C18 C19 C20 C21 -0.3(3) ?
C19 C20 C21 C22 -0.6(3) ?
C20 C21 C22 C17 1.2(3) ?
C18 C17 C22 C21 -0.8(3) ?
C16 C17 C22 C21 -178.62(18) ?
C35 C30 C31 C32 0.5(3) ?
C36 C30 C31 C32 178.6(2) ?
C30 C31 C32 C33 -0.6(3) ?
C31 C32 C33 C34 0.2(4) ?
C32 C33 C34 C35 0.2(4) ?
C33 C34 C35 C30 -0.3(3) ?
C31 C30 C35 C34 -0.1(3) ?
C36 C30 C35 C34 -178.2(2) ?
O3 C5 N4 C3 -4.1(2) ?
C6 C5 N4 C3 177.82(14) y
O3 C5 N4 C9A -170.73(15) ?
C6 C5 N4 C9A 11.2(2) y
C2 C3 N4 C5 159.54(14) y
C10 C3 N4 C5 -79.24(18) ?
C2 C3 N4 C9A -32.03(18) y
C10 C3 N4 C9A 89.18(16) ?
C9 C9A N4 C5 -67.5(2) y
S1 C9A N4 C5 170.54(13) y
C9 C9A N4 C3 125.47(15) y
S1 C9A N4 C3 3.54(16) y
O2 C10 O1 C11 -3.0(3) ?
C3 C10 O1 C11 177.43(15) ?
C7 C6 O4 S2 134.56(12) ?
C5 C6 O4 S2 -101.13(13) ?
C9 C8 O7 C13 163.38(13) y
C7 C8 O7 C13 39.64(15) y
O8 C13 O7 C8 -27.26(15) y
C14 C13 O7 C8 -145.01(14) ?
C15 C13 O7 C8 89.15(16) ?
C6 C7 O8 C13 144.76(13) y
C8 C7 O8 C13 21.06(16) y
O7 C13 O8 C7 2.65(16) y
C14 C13 O8 C7 118.51(15) ?
C15 C13 O8 C7 -115.97(15) ?
C8 C9 O9 C16 89.06(17) ?
C9A C9 O9 C16 -150.42(15) ?
C17 C16 O9 C9 173.04(15) ?
C3 C2 S1 C9A -37.91(13) y
N4 C9A S1 C2 20.48(12) y
C9 C9A S1 C2 -103.33(12) y
C6 O4 S2 O5 -163.57(12) ?
C6 O4 S2 O6 -34.90(14) ?
C6 O4 S2 C12 80.89(13) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21180241
