#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/07/2220788.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_2220788
loop_
_publ_author_name
'Hou, Zhao-Hui'
_publ_section_title
;(2Z)-Ethyl
 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(3,4,5-trimethoxybenzylidene)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
;
_journal_coeditor_code           HB2872
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o235
_journal_paper_doi               10.1107/S1600536808041019
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H28 N2 O7 S'
_chemical_formula_moiety         'C27 H28 N2 O7 S'
_chemical_formula_sum            'C27 H28 N2 O7 S'
_chemical_formula_weight         524.57
_chemical_melting_point_gt       448
_chemical_melting_point_lt       449
_chemical_name_systematic
;
(2Z)-Ethyl
5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(3,4,5-trimethoxybenzylidene)-3,5-
dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.42(3)
_cell_angle_beta                 77.65(3)
_cell_angle_gamma                89.00(3)
_cell_formula_units_Z            2
_cell_length_a                   10.485(2)
_cell_length_b                   10.854(2)
_cell_length_c                   11.318(2)
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     1249.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11123
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.057P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                4018
_reflns_number_total             5632
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2872.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1250.0(4)
_cod_database_code               2220788
_cod_database_fobs_code          2220788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
S S1 1.07890(3) 0.91459(4) 0.32208(3) 0.01833(11) Uani d . 1 . .
N N1 0.86811(11) 1.04443(13) 0.32885(11) 0.0150(3) Uani d . 1 . .
N N2 1.04753(12) 1.11583(13) 0.17148(12) 0.0199(3) Uani d . 1 . .
O O1 0.72626(10) 0.95600(11) 0.49886(9) 0.0221(3) Uani d . 1 . .
O O2 0.79838(11) 1.43070(12) 0.09675(10) 0.0278(3) Uani d . 1 . .
O O3 0.64354(10) 1.32735(11) 0.23970(10) 0.0205(3) Uani d . 1 . .
O O4 0.42971(11) 0.82312(12) 0.11235(10) 0.0255(3) Uani d . 1 . .
O O5 1.35655(9) 0.56820(11) 0.49941(10) 0.0214(3) Uani d . 1 . .
O O6 1.24509(10) 0.37222(11) 0.62307(10) 0.0225(3) Uani d . 1 . .
O O7 0.98144(10) 0.37091(11) 0.73924(10) 0.0225(3) Uani d . 1 . .
C C1 0.94447(13) 0.87479(16) 0.44286(13) 0.0166(3) Uani d . 1 . .
C C2 0.83361(14) 0.95891(15) 0.43168(13) 0.0154(3) Uani d . 1 . .
C C3 0.99406(13) 1.03930(15) 0.26268(13) 0.0161(3) Uani d . 1 . .
C C4 0.97211(14) 1.22004(16) 0.14268(13) 0.0177(3) Uani d . 1 . .
C C5 0.84306(14) 1.23011(15) 0.19470(13) 0.0156(3) Uani d . 1 . .
C C6 0.77098(13) 1.12589(15) 0.28340(13) 0.0148(3) Uani d . 1 . .
H H6 0.7168 1.1634 0.3541 0.018 Uiso calc R 1 . .
C C7 0.92965(14) 0.78128(15) 0.53324(13) 0.0174(3) Uani d . 1 . .
H H7 0.8471 0.7793 0.5881 0.021 Uiso calc R 1 . .
C C8 1.01696(14) 0.68271(15) 0.56224(13) 0.0161(3) Uani d . 1 . .
C C9 1.15188(13) 0.68154(15) 0.51196(13) 0.0156(3) Uani d . 1 . .
H H9 1.1927 0.7507 0.4592 0.019 Uiso calc R 1 . .
C C10 1.22455(13) 0.57908(15) 0.53991(13) 0.0163(3) Uani d . 1 . .
C C11 1.16642(14) 0.47343(15) 0.61507(13) 0.0158(3) Uani d . 1 . .
C C12 1.03251(14) 0.47620(16) 0.66753(13) 0.0165(3) Uani d . 1 . .
C C13 0.96062(14) 0.58019(15) 0.64275(13) 0.0166(3) Uani d . 1 . .
H H13 0.8708 0.5825 0.6811 0.020 Uiso calc R 1 . .
C C14 1.42504(14) 0.67531(16) 0.43143(15) 0.0223(4) Uani d . 1 . .
H H14A 1.3988 0.6921 0.3531 0.033 Uiso calc R 1 . .
H H14B 1.5192 0.6603 0.4172 0.033 Uiso calc R 1 . .
H H14C 1.4040 0.7469 0.4774 0.033 Uiso calc R 1 . .
C C15 1.23394(15) 0.29536(17) 0.73613(15) 0.0261(4) Uani d . 1 . .
H H15A 1.2244 0.3476 0.8026 0.039 Uiso calc R 1 . .
H H15B 1.3125 0.2447 0.7339 0.039 Uiso calc R 1 . .
H H15C 1.1572 0.2411 0.7495 0.039 Uiso calc R 1 . .
C C16 0.84708(14) 0.37320(17) 0.80105(15) 0.0232(4) Uani d . 1 . .
H H16A 0.8338 0.4411 0.8525 0.035 Uiso calc R 1 . .
H H16B 0.8239 0.2942 0.8519 0.035 Uiso calc R 1 . .
H H16C 0.7918 0.3859 0.7411 0.035 Uiso calc R 1 . .
C C17 1.05115(15) 1.31680(18) 0.05259(15) 0.0262(4) Uani d . 1 . .
H H17A 1.0379 1.3080 -0.0292 0.039 Uiso calc R 1 . .
H H17B 1.1439 1.3061 0.0539 0.039 Uiso calc R 1 . .
H H17C 1.0233 1.3995 0.0742 0.039 Uiso calc R 1 . .
C C18 0.76540(14) 1.34015(16) 0.16950(13) 0.0182(3) Uani d . 1 . .
C C19 0.55395(15) 1.42883(17) 0.22755(17) 0.0269(4) Uani d . 1 . .
H H19A 0.5610 1.4598 0.1406 0.032 Uiso calc R 1 . .
H H19B 0.5742 1.4980 0.2706 0.032 Uiso calc R 1 . .
C C20 0.41855(16) 1.37926(19) 0.28279(17) 0.0324(5) Uani d . 1 . .
H H20A 0.3995 1.3115 0.2389 0.049 Uiso calc R 1 . .
H H20B 0.3550 1.4457 0.2769 0.049 Uiso calc R 1 . .
H H20C 0.4131 1.3483 0.3686 0.049 Uiso calc R 1 . .
C C21 0.68099(14) 1.05058(15) 0.23002(13) 0.0150(3) Uani d . 1 . .
C C22 0.72323(14) 1.00178(15) 0.12062(13) 0.0168(3) Uani d . 1 . .
H H22 0.8091 1.0202 0.0749 0.020 Uiso calc R 1 . .
C C23 0.64275(15) 0.92636(16) 0.07619(13) 0.0187(3) Uani d . 1 . .
H H23 0.6736 0.8927 0.0015 0.022 Uiso calc R 1 . .
C C24 0.51625(15) 0.90098(16) 0.14285(14) 0.0188(3) Uani d . 1 . .
C C25 0.47053(14) 0.95390(16) 0.25009(14) 0.0193(4) Uani d . 1 . .
H H25 0.3829 0.9397 0.2933 0.023 Uiso calc R 1 . .
C C26 0.55228(14) 1.02701(15) 0.29392(13) 0.0174(3) Uani d . 1 . .
H H26 0.5210 1.0616 0.3680 0.021 Uiso calc R 1 . .
C C27 0.47355(17) 0.76215(18) 0.00619(15) 0.0294(4) Uani d . 1 . .
H H27A 0.4963 0.8241 -0.0652 0.044 Uiso calc R 1 . .
H H27B 0.4039 0.7080 -0.0042 0.044 Uiso calc R 1 . .
H H27C 0.5506 0.7124 0.0149 0.044 Uiso calc R 1 . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
C3 S1 C1 . . 91.65(8) ?
C3 N1 C2 . . 116.73(14) ?
C3 N1 C6 . . 120.95(12) ?
C2 N1 C6 . . 121.87(11) ?
C3 N2 C4 . . 116.26(12) ?
C18 O3 C19 . . 117.21(13) ?
C24 O4 C27 . . 117.49(12) ?
C10 O5 C14 . . 116.92(13) ?
C11 O6 C15 . . 120.08(12) ?
C12 O7 C16 . . 117.54(13) ?
C7 C1 C2 . . 119.69(13) ?
C7 C1 S1 . . 129.97(13) ?
C2 C1 S1 . . 110.26(11) ?
O1 C2 N1 . . 122.85(15) ?
O1 C2 C1 . . 127.13(15) ?
N1 C2 C1 . . 110.02(12) ?
N2 C3 N1 . . 126.15(15) ?
N2 C3 S1 . . 122.60(11) ?
N1 C3 S1 . . 111.22(11) ?
C5 C4 N2 . . 122.62(14) ?
C5 C4 C17 . . 124.96(16) ?
N2 C4 C17 . . 112.40(13) ?
C4 C5 C18 . . 123.03(14) ?
C4 C5 C6 . . 121.00(15) ?
C18 C5 C6 . . 115.96(12) ?
N1 C6 C5 . . 108.39(12) ?
N1 C6 C21 . . 110.15(13) ?
C5 C6 C21 . . 114.06(12) ?
N1 C6 H6 . . 108.0 ?
C5 C6 H6 . . 108.0 ?
C21 C6 H6 . . 108.0 ?
C1 C7 C8 . . 131.59(13) ?
C1 C7 H7 . . 114.2 ?
C8 C7 H7 . . 114.2 ?
C13 C8 C9 . . 118.62(15) ?
C13 C8 C7 . . 116.98(13) ?
C9 C8 C7 . . 124.36(14) ?
C10 C9 C8 . . 119.55(14) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
O5 C10 C9 . . 125.01(14) ?
O5 C10 C11 . . 113.31(14) ?
C9 C10 C11 . . 121.69(13) ?
O6 C11 C12 . . 125.18(14) ?
O6 C11 C10 . . 116.08(12) ?
C12 C11 C10 . . 118.54(15) ?
O7 C12 C13 . . 124.32(13) ?
O7 C12 C11 . . 115.93(15) ?
C13 C12 C11 . . 119.73(14) ?
C12 C13 C8 . . 121.71(13) ?
C12 C13 H13 . . 119.1 ?
C8 C13 H13 . . 119.1 ?
O5 C14 H14A . . 109.5 ?
O5 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O5 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O6 C15 H15A . . 109.5 ?
O6 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O6 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O7 C16 H16A . . 109.5 ?
O7 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O7 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C4 C17 H17A . . 109.5 ?
C4 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C4 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O2 C18 O3 . . 122.02(15) ?
O2 C18 C5 . . 128.08(14) ?
O3 C18 C5 . . 109.89(13) ?
O3 C19 C20 . . 107.07(15) ?
O3 C19 H19A . . 110.3 ?
C20 C19 H19A . . 110.3 ?
O3 C19 H19B . . 110.3 ?
C20 C19 H19B . . 110.3 ?
H19A C19 H19B . . 108.6 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C26 . . 118.61(14) ?
C22 C21 C6 . . 121.88(12) ?
C26 C21 C6 . . 119.49(13) ?
C21 C22 C23 . . 121.50(13) ?
C21 C22 H22 . . 119.2 ?
C23 C22 H22 . . 119.2 ?
C22 C23 C24 . . 119.01(14) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
O4 C24 C25 . . 115.17(13) ?
O4 C24 C23 . . 124.71(14) ?
C25 C24 C23 . . 120.10(15) ?
C26 C25 C24 . . 120.12(13) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C21 . . 120.55(14) ?
C25 C26 H26 . . 119.7 ?
C21 C26 H26 . . 119.7 ?
O4 C27 H27A . . 109.5 ?
O4 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O4 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
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
S1 C3 . 1.7552(18) ?
S1 C1 . 1.7616(15) ?
N1 C3 . 1.3754(17) ?
N1 C2 . 1.390(2) ?
N1 C6 . 1.474(2) ?
N2 C3 . 1.281(2) ?
N2 C4 . 1.416(2) ?
O1 C2 . 1.2147(17) ?
O2 C18 . 1.212(2) ?
O3 C18 . 1.3526(17) ?
O3 C19 . 1.449(2) ?
O4 C24 . 1.3727(19) ?
O4 C27 . 1.424(2) ?
O5 C10 . 1.3693(17) ?
O5 C14 . 1.431(2) ?
O6 C11 . 1.3686(19) ?
O6 C15 . 1.429(2) ?
O7 C12 . 1.369(2) ?
O7 C16 . 1.4338(16) ?
C1 C7 . 1.342(2) ?
C1 C2 . 1.483(2) ?
C4 C5 . 1.3632(19) ?
C4 C17 . 1.501(2) ?
C5 C18 . 1.469(2) ?
C5 C6 . 1.518(2) ?
C6 C21 . 1.519(2) ?
C6 H6 . 1.0000 ?
C7 C8 . 1.451(2) ?
C7 H7 . 0.9500 ?
C8 C13 . 1.406(2) ?
C8 C9 . 1.4078(19) ?
C9 C10 . 1.382(2) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.410(2) ?
C11 C12 . 1.4039(19) ?
C12 C13 . 1.382(2) ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C19 C20 . 1.505(2) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C22 . 1.385(2) ?
C21 C26 . 1.4006(19) ?
C22 C23 . 1.391(2) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.393(2) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.391(2) ?
C25 C26 . 1.381(2) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
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
C3 S1 C1 C7 . . . . 178.36(16) ?
C3 S1 C1 C2 . . . . 1.65(12) ?
C3 N1 C2 O1 . . . . 178.34(15) ?
C6 N1 C2 O1 . . . . -9.4(2) ?
C3 N1 C2 C1 . . . . -2.69(19) ?
C6 N1 C2 C1 . . . . 169.60(13) ?
C7 C1 C2 O1 . . . . 2.0(3) ?
S1 C1 C2 O1 . . . . 179.09(14) ?
C7 C1 C2 N1 . . . . -176.92(14) ?
S1 C1 C2 N1 . . . . 0.18(16) ?
C4 N2 C3 N1 . . . . 5.0(2) ?
C4 N2 C3 S1 . . . . -172.73(11) ?
C2 N1 C3 N2 . . . . -173.96(15) ?
C6 N1 C3 N2 . . . . 13.7(2) ?
C2 N1 C3 S1 . . . . 3.99(17) ?
C6 N1 C3 S1 . . . . -168.38(11) ?
C1 S1 C3 N2 . . . . 174.90(14) ?
C1 S1 C3 N1 . . . . -3.13(12) ?
C3 N2 C4 C5 . . . . -10.3(2) ?
C3 N2 C4 C17 . . . . 168.19(14) ?
N2 C4 C5 C18 . . . . 177.23(14) ?
C17 C4 C5 C18 . . . . -1.1(3) ?
N2 C4 C5 C6 . . . . -2.8(2) ?
C17 C4 C5 C6 . . . . 178.91(14) ?
C3 N1 C6 C5 . . . . -23.72(19) ?
C2 N1 C6 C5 . . . . 164.31(13) ?
C3 N1 C6 C21 . . . . 101.71(16) ?
C2 N1 C6 C21 . . . . -70.26(17) ?
C4 C5 C6 N1 . . . . 18.5(2) ?
C18 C5 C6 N1 . . . . -161.48(13) ?
C4 C5 C6 C21 . . . . -104.57(17) ?
C18 C5 C6 C21 . . . . 75.42(17) ?
C2 C1 C7 C8 . . . . 176.39(16) ?
S1 C1 C7 C8 . . . . -0.1(3) ?
C1 C7 C8 C13 . . . . -162.98(17) ?
C1 C7 C8 C9 . . . . 14.6(3) ?
C13 C8 C9 C10 . . . . 1.8(2) ?
C7 C8 C9 C10 . . . . -175.79(15) ?
C14 O5 C10 C9 . . . . 5.4(2) ?
C14 O5 C10 C11 . . . . -174.66(13) ?
C8 C9 C10 O5 . . . . -178.22(14) ?
C8 C9 C10 C11 . . . . 1.9(2) ?
C15 O6 C11 C12 . . . . -42.5(2) ?
C15 O6 C11 C10 . . . . 142.70(15) ?
O5 C10 C11 O6 . . . . -8.2(2) ?
C9 C10 C11 O6 . . . . 171.73(14) ?
O5 C10 C11 C12 . . . . 176.62(13) ?
C9 C10 C11 C12 . . . . -3.5(2) ?
C16 O7 C12 C13 . . . . -5.8(2) ?
C16 O7 C12 C11 . . . . 175.85(13) ?
O6 C11 C12 O7 . . . . 5.1(2) ?
C10 C11 C12 O7 . . . . 179.79(13) ?
O6 C11 C12 C13 . . . . -173.40(14) ?
C10 C11 C12 C13 . . . . 1.3(2) ?
O7 C12 C13 C8 . . . . -175.95(14) ?
C11 C12 C13 C8 . . . . 2.4(2) ?
C9 C8 C13 C12 . . . . -4.0(2) ?
C7 C8 C13 C12 . . . . 173.80(14) ?
C19 O3 C18 O2 . . . . -2.0(2) ?
C19 O3 C18 C5 . . . . 179.21(13) ?
C4 C5 C18 O2 . . . . 5.3(3) ?
C6 C5 C18 O2 . . . . -174.66(16) ?
C4 C5 C18 O3 . . . . -175.97(14) ?
C6 C5 C18 O3 . . . . 4.04(19) ?
C18 O3 C19 C20 . . . . 163.14(14) ?
N1 C6 C21 C22 . . . . -71.70(18) ?
C5 C6 C21 C22 . . . . 50.4(2) ?
N1 C6 C21 C26 . . . . 106.86(16) ?
C5 C6 C21 C26 . . . . -131.01(15) ?
C26 C21 C22 C23 . . . . -2.7(2) ?
C6 C21 C22 C23 . . . . 175.85(15) ?
C21 C22 C23 C24 . . . . 0.9(2) ?
C27 O4 C24 C25 . . . . -177.30(15) ?
C27 O4 C24 C23 . . . . 1.3(2) ?
C22 C23 C24 O4 . . . . -176.48(15) ?
C22 C23 C24 C25 . . . . 2.1(2) ?
O4 C24 C25 C26 . . . . 175.59(15) ?
C23 C24 C25 C26 . . . . -3.1(3) ?
C24 C25 C26 C21 . . . . 1.2(3) ?
C22 C21 C26 C25 . . . . 1.7(2) ?
C6 C21 C26 C25 . . . . -176.93(15) ?
loop_
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1 ChemSpider 4861466
