#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/10/2221082.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_2221082
loop_
_publ_author_name
'Han, Lu-Na'
'Lu, Ran-Zhe'
'Zhang, Min'
'Wang, Hai-bo'
_publ_section_title
2-{3,4-Dibutoxy-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl}-5-(3-methylphenyl)-1,3,4-oxadiazole
_journal_coeditor_code           HB2914
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o622
_journal_paper_doi               10.1107/S1600536809006539
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H32 N4 O4 S'
_chemical_formula_moiety         'C30 H32 N4 O4 S'
_chemical_formula_sum            'C30 H32 N4 O4 S'
_chemical_formula_weight         544.67
_chemical_melting_point          440
_chemical_name_systematic
;
2-{3,4-Dibutoxy-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl}-
5-(3-methylphenyl)-1,3,4-oxadiazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.421(3)
_cell_length_b                   14.432(3)
_cell_length_c                   12.338(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     2892.9(11)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5526
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.04P)²+1.2P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                2161
_reflns_number_total             5260
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2914.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221082
_cod_database_fobs_code          2221082
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'
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 S 0.26175(7) 0.22411(9) 0.70173(9) 0.0957(4) Uani d U 1 . .
N N1 0.4127(2) 0.2826(3) 1.0254(3) 0.1009(12) Uani d . 1 . .
O O1 0.36204(17) 0.4067(2) 0.9317(3) 0.1033(10) Uani d . 1 . .
C C1 0.5391(3) 0.4136(3) 1.4095(3) 0.1134(16) Uani d . 1 . .
H H1B 0.5566 0.4622 1.4607 0.170 Uiso calc R 1 . .
H H1C 0.5854 0.3751 1.4004 0.170 Uiso calc R 1 . .
H H1D 0.4977 0.3768 1.4366 0.170 Uiso calc R 1 . .
O O2 0.28937(19) 0.4885(3) 0.7289(2) 0.1031(10) Uani d U 1 . .
N N2 0.3700(2) 0.2498(3) 0.9236(3) 0.1017(12) Uani d . 1 . .
C C2 0.5029(3) 0.4566(4) 1.2971(4) 0.0997(15) Uani d . 1 . .
O O3 0.1942(2) 0.4382(2) 0.5174(2) 0.1087(10) Uani d . 1 . .
N N3 0.1668(3) 0.1439(4) 0.4892(3) 0.1150(14) Uani d . 1 . .
C C3 0.5001(3) 0.5472(5) 1.2837(4) 0.1192(18) Uani d . 1 . .
H H3B 0.5219 0.5845 1.3423 0.143 Uiso calc R 1 . .
O O4 0.12985(18) 0.2718(2) 0.4131(3) 0.1015(9) Uani d . 1 . .
C C4 0.4659(3) 0.5907(4) 1.1849(4) 0.1109(16) Uani d . 1 . .
H H4A 0.4644 0.6543 1.1722 0.133 Uiso calc R 1 . .
N N4 0.1195(3) 0.1222(3) 0.3878(4) 0.1079(13) Uani d . 1 . .
C C5 0.4329(3) 0.5193(5) 1.1053(5) 0.122(2) Uani d . 1 . .
H H5A 0.4060 0.5421 1.0391 0.147 Uiso calc R 1 . .
C C6 0.4354(3) 0.4324(5) 1.1124(4) 0.1071(17) Uani d . 1 . .
C C7 0.4737(3) 0.4002(4) 1.2129(4) 0.1107(16) Uani d . 1 . .
H H7A 0.4796 0.3366 1.2228 0.133 Uiso calc R 1 . .
C C8 0.4034(3) 0.3681(5) 1.0312(4) 0.1074(16) Uani d . 1 . .
C C9 0.3451(3) 0.3246(4) 0.8750(4) 0.1014(15) Uani d . 1 . .
C C10 0.2980(3) 0.3296(4) 0.7657(4) 0.0948(13) Uani d . 1 . .
C C11 0.2710(3) 0.4006(4) 0.7014(4) 0.0964(13) Uani d . 1 . .
C C12 0.2256(3) 0.5477(4) 0.7441(4) 0.1291(18) Uani d U 1 . .
H H12A 0.2030 0.5311 0.8099 0.155 Uiso calc R 1 . .
H H12B 0.1820 0.5445 0.6821 0.155 Uiso calc R 1 . .
C C13 0.2629(3) 0.6454(4) 0.7548(5) 0.1299(19) Uani d . 1 . .
H H13A 0.3086 0.6504 0.7134 0.156 Uiso calc R 1 . .
H H13B 0.2219 0.6915 0.7281 0.156 Uiso calc R 1 . .
C C14 0.2906(3) 0.6583(4) 0.8693(5) 0.133(2) Uani d U 1 . .
H H14A 0.3325 0.6114 0.8882 0.160 Uiso calc R 1 . .
H H14B 0.2444 0.6398 0.9054 0.160 Uiso calc R 1 . .
C C15 0.3226(3) 0.7401(4) 0.9256(4) 0.1344(19) Uani d U 1 . .
H H15A 0.3366 0.7269 1.0024 0.202 Uiso calc R 1 . .
H H15B 0.2818 0.7882 0.9156 0.202 Uiso calc R 1 . .
H H15C 0.3709 0.7602 0.8967 0.202 Uiso calc R 1 . .
C C16 0.2334(3) 0.3697(4) 0.5944(4) 0.1108(16) Uani d . 1 . .
C C17 0.2452(3) 0.4653(4) 0.4567(4) 0.1100(15) Uani d U 1 . .
H H17A 0.2766 0.4122 0.4378 0.132 Uiso calc R 1 . .
H H17B 0.2834 0.5080 0.4980 0.132 Uiso calc R 1 . .
C C18 0.2077(3) 0.5116(4) 0.3538(4) 0.1224(17) Uani d U 1 . .
H H18A 0.1648 0.4709 0.3184 0.147 Uiso calc R 1 . .
H H18B 0.1807 0.5672 0.3745 0.147 Uiso calc R 1 . .
C C19 0.2573(3) 0.5376(4) 0.2730(4) 0.1191(17) Uani d . 1 . .
H H19A 0.2880 0.4842 0.2534 0.143 Uiso calc R 1 . .
H H19B 0.2964 0.5847 0.3027 0.143 Uiso calc R 1 . .
C C20 0.2018(4) 0.5762(4) 0.1680(5) 0.161(2) Uani d . 1 . .
H H20A 0.2358 0.5920 0.1137 0.242 Uiso calc R 1 . .
H H20B 0.1732 0.6305 0.1871 0.242 Uiso calc R 1 . .
H H20C 0.1626 0.5298 0.1393 0.242 Uiso calc R 1 . .
C C21 0.2166(3) 0.2781(4) 0.5906(3) 0.0928(12) Uani d U 1 . .
C C22 0.1734(3) 0.2329(4) 0.4973(4) 0.0921(13) Uani d . 1 . .
C C23 0.0989(3) 0.1984(5) 0.3461(5) 0.1063(16) Uani d . 1 . .
C C24 0.0474(3) 0.2255(6) 0.2409(5) 0.1150(17) Uani d . 1 . .
C C25 0.0259(3) 0.3153(5) 0.2097(5) 0.1220(19) Uani d . 1 . .
H H25A 0.0438 0.3633 0.2577 0.146 Uiso calc R 1 . .
C C26 -0.0201(3) 0.3368(4) 0.1127(6) 0.1280(19) Uani d . 1 . .
H H26A -0.0336 0.3980 0.0948 0.154 Uiso calc R 1 . .
C C27 -0.0465(4) 0.2655(6) 0.0408(5) 0.130(2) Uani d . 1 . .
H H27A -0.0788 0.2768 -0.0263 0.156 Uiso calc R 1 . .
C C28 -0.0232(4) 0.1798(6) 0.0728(5) 0.126(2) Uani d . 1 . .
C C29 0.0204(3) 0.1594(4) 0.1728(5) 0.1141(17) Uani d . 1 . .
H H29A 0.0310 0.0979 0.1926 0.137 Uiso calc R 1 . .
C C30 -0.0652(4) 0.1206(4) -0.0041(5) 0.150(2) Uani d . 1 . .
H H30A -0.0751 0.0645 0.0335 0.225 Uiso d R 1 . .
H H30B -0.0290 0.1080 -0.0568 0.225 Uiso d R 1 . .
H H30C -0.1164 0.1446 -0.0409 0.225 Uiso d 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
C21 S C10 . . 92.6(3) ?
C8 N1 N2 . . 109.3(5) ?
C9 O1 C8 . . 97.8(4) ?
C2 C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C2 C1 H1D . . 109.5 ?
H1B C1 H1D . . 109.5 ?
H1C C1 H1D . . 109.5 ?
C11 O2 C12 . . 118.1(4) ?
C9 N2 N1 . . 102.5(4) ?
C3 C2 C7 . . 119.9(5) ?
C3 C2 C1 . . 120.7(5) ?
C7 C2 C1 . . 119.4(5) ?
C17 O3 C16 . . 109.2(4) ?
C22 N3 N4 . . 108.6(4) ?
C2 C3 C4 . . 123.5(5) ?
C2 C3 H3B . . 118.3 ?
C4 C3 H3B . . 118.3 ?
C22 O4 C23 . . 104.8(4) ?
C3 C4 C5 . . 109.0(5) ?
C3 C4 H4A . . 125.5 ?
C5 C4 H4A . . 125.5 ?
C23 N4 N3 . . 104.7(5) ?
C6 C5 C4 . . 130.3(6) ?
C6 C5 H5A . . 114.8 ?
C4 C5 H5A . . 114.8 ?
C5 C6 C7 . . 113.7(6) ?
C5 C6 C8 . . 127.1(6) ?
C7 C6 C8 . . 119.2(6) ?
C2 C7 C6 . . 123.4(6) ?
C2 C7 H7A . . 118.3 ?
C6 C7 H7A . . 118.3 ?
N1 C8 C6 . . 131.1(6) ?
N1 C8 O1 . . 112.6(5) ?
C6 C8 O1 . . 115.8(6) ?
N2 C9 O1 . . 117.4(4) ?
N2 C9 C10 . . 124.7(5) ?
O1 C9 C10 . . 117.9(5) ?
C11 C10 C9 . . 132.5(5) ?
C11 C10 S . . 109.5(4) ?
C9 C10 S . . 117.9(4) ?
C10 C11 O2 . . 122.4(5) ?
C10 C11 C16 . . 111.6(5) ?
O2 C11 C16 . . 125.2(5) ?
O2 C12 C13 . . 106.1(5) ?
O2 C12 H12A . . 110.5 ?
C13 C12 H12A . . 110.5 ?
O2 C12 H12B . . 110.5 ?
C13 C12 H12B . . 110.5 ?
H12A C12 H12B . . 108.7 ?
C14 C13 C12 . . 105.6(5) ?
C14 C13 H13A . . 110.6 ?
C12 C13 H13A . . 110.6 ?
C14 C13 H13B . . 110.6 ?
C12 C13 H13B . . 110.6 ?
H13A C13 H13B . . 108.7 ?
C13 C14 C15 . . 128.9(6) ?
C13 C14 H14A . . 105.1 ?
C15 C14 H14A . . 105.1 ?
C13 C14 H14B . . 105.1 ?
C15 C14 H14B . . 105.1 ?
H14A C14 H14B . . 105.9 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C21 C16 C11 . . 113.1(5) ?
C21 C16 O3 . . 125.0(5) ?
C11 C16 O3 . . 118.5(5) ?
O3 C17 C18 . . 114.7(4) ?
O3 C17 H17A . . 108.6 ?
C18 C17 H17A . . 108.6 ?
O3 C17 H17B . . 108.6 ?
C18 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
C19 C18 C17 . . 120.5(5) ?
C19 C18 H18A . . 107.2 ?
C17 C18 H18A . . 107.2 ?
C19 C18 H18B . . 107.2 ?
C17 C18 H18B . . 107.2 ?
H18A C18 H18B . . 106.8 ?
C18 C19 C20 . . 110.3(5) ?
C18 C19 H19A . . 109.6 ?
C20 C19 H19A . . 109.6 ?
C18 C19 H19B . . 109.6 ?
C20 C19 H19B . . 109.6 ?
H19A C19 H19B . . 108.1 ?
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 ?
C16 C21 C22 . . 123.6(5) ?
C16 C21 S . . 111.6(4) ?
C22 C21 S . . 124.5(4) ?
N3 C22 O4 . . 109.7(5) ?
N3 C22 C21 . . 123.1(5) ?
O4 C22 C21 . . 127.0(5) ?
N4 C23 O4 . . 112.0(5) ?
N4 C23 C24 . . 132.7(6) ?
O4 C23 C24 . . 115.3(6) ?
C29 C24 C25 . . 117.2(6) ?
C29 C24 C23 . . 117.6(7) ?
C25 C24 C23 . . 125.2(6) ?
C26 C25 C24 . . 123.1(6) ?
C26 C25 H25A . . 118.4 ?
C24 C25 H25A . . 118.4 ?
C25 C26 C27 . . 118.6(7) ?
C25 C26 H26A . . 120.7 ?
C27 C26 H26A . . 120.7 ?
C28 C27 C26 . . 116.6(7) ?
C28 C27 H27A . . 121.7 ?
C26 C27 H27A . . 121.7 ?
C27 C28 C29 . . 123.7(7) ?
C27 C28 C30 . . 106.0(7) ?
C29 C28 C30 . . 129.1(8) ?
C24 C29 C28 . . 120.5(7) ?
C24 C29 H29A . . 119.7 ?
C28 C29 H29A . . 119.7 ?
C28 C30 H30A . . 107.0 ?
C28 C30 H30B . . 106.6 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 114.7 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 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
S C21 . 1.655(4) ?
S C10 . 1.777(5) ?
N1 C8 . 1.246(6) ?
N1 N2 . 1.427(5) ?
O1 C9 . 1.384(5) ?
O1 C8 . 1.427(5) ?
C1 C2 . 1.556(6) ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C1 H1D . 0.9600 ?
O2 C11 . 1.337(5) ?
O2 C12 . 1.385(5) ?
N2 C9 . 1.274(6) ?
C2 C3 . 1.318(6) ?
C2 C7 . 1.352(6) ?
O3 C17 . 1.264(4) ?
O3 C16 . 1.456(5) ?
N3 C22 . 1.292(5) ?
N3 N4 . 1.409(5) ?
C3 C4 . 1.413(6) ?
C3 H3B . 0.9300 ?
O4 C22 . 1.300(5) ?
O4 C23 . 1.394(6) ?
C4 C5 . 1.472(7) ?
C4 H4A . 0.9300 ?
N4 C23 . 1.240(6) ?
C5 C6 . 1.257(7) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.387(6) ?
C6 C8 . 1.410(7) ?
C7 H7A . 0.9300 ?
C9 C10 . 1.456(6) ?
C10 C11 . 1.332(6) ?
C11 C16 . 1.444(6) ?
C12 C13 . 1.536(6) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.431(6) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.432(6) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 C21 . 1.350(6) ?
C17 C18 . 1.486(6) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.426(6) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.574(6) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 C22 . 1.420(6) ?
C23 C24 . 1.496(7) ?
C24 C29 . 1.306(7) ?
C24 C25 . 1.383(7) ?
C25 C26 . 1.355(7) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.386(7) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.338(8) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.366(7) ?
C28 C30 . 1.383(7) ?
C29 H29A . 0.9300 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
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
C8 N1 N2 C9 . . . . 5.5(6) ?
C7 C2 C3 C4 . . . . 1.6(9) ?
C1 C2 C3 C4 . . . . -178.1(4) ?
C2 C3 C4 C5 . . . . 1.9(7) ?
C22 N3 N4 C23 . . . . -2.9(6) ?
C3 C4 C5 C6 . . . . -3.9(9) ?
C4 C5 C6 C7 . . . . 1.8(10) ?
C4 C5 C6 C8 . . . . -178.8(5) ?
C3 C2 C7 C6 . . . . -4.2(8) ?
C1 C2 C7 C6 . . . . 175.5(4) ?
C5 C6 C7 C2 . . . . 2.5(8) ?
C8 C6 C7 C2 . . . . -177.0(5) ?
N2 N1 C8 C6 . . . . -177.4(5) ?
N2 N1 C8 O1 . . . . -6.6(6) ?
C5 C6 C8 N1 . . . . 168.7(6) ?
C7 C6 C8 N1 . . . . -11.9(9) ?
C5 C6 C8 O1 . . . . -1.8(9) ?
C7 C6 C8 O1 . . . . 177.6(4) ?
C9 O1 C8 N1 . . . . 4.7(5) ?
C9 O1 C8 C6 . . . . 177.0(4) ?
N1 N2 C9 O1 . . . . -2.5(6) ?
N1 N2 C9 C10 . . . . 179.4(4) ?
C8 O1 C9 N2 . . . . -0.9(5) ?
C8 O1 C9 C10 . . . . 177.2(4) ?
N2 C9 C10 C11 . . . . -176.1(5) ?
O1 C9 C10 C11 . . . . 5.9(8) ?
N2 C9 C10 S . . . . 8.1(7) ?
O1 C9 C10 S . . . . -169.9(3) ?
C21 S C10 C11 . . . . 2.7(4) ?
C21 S C10 C9 . . . . 179.4(4) ?
C9 C10 C11 O2 . . . . 4.4(8) ?
S C10 C11 O2 . . . . -179.6(3) ?
C9 C10 C11 C16 . . . . 174.3(5) ?
S C10 C11 C16 . . . . -9.7(5) ?
C12 O2 C11 C10 . . . . -116.6(5) ?
C12 O2 C11 C16 . . . . 74.9(6) ?
C11 O2 C12 C13 . . . . -170.5(4) ?
O2 C12 C13 C14 . . . . -90.1(5) ?
C12 C13 C14 C15 . . . . -173.2(6) ?
C10 C11 C16 C21 . . . . 14.5(6) ?
O2 C11 C16 C21 . . . . -176.0(4) ?
C10 C11 C16 O3 . . . . 174.7(4) ?
O2 C11 C16 O3 . . . . -15.8(7) ?
C17 O3 C16 C21 . . . . -108.3(6) ?
C17 O3 C16 C11 . . . . 94.0(5) ?
C16 O3 C17 C18 . . . . 161.7(4) ?
O3 C17 C18 C19 . . . . -174.0(5) ?
C17 C18 C19 C20 . . . . 174.6(4) ?
C11 C16 C21 C22 . . . . 174.4(4) ?
O3 C16 C21 C22 . . . . 15.8(8) ?
C11 C16 C21 S . . . . -12.2(6) ?
O3 C16 C21 S . . . . -170.9(4) ?
C10 S C21 C16 . . . . 5.6(4) ?
C10 S C21 C22 . . . . 178.9(4) ?
N4 N3 C22 O4 . . . . 4.3(5) ?
N4 N3 C22 C21 . . . . 179.2(4) ?
C23 O4 C22 N3 . . . . -3.9(5) ?
C23 O4 C22 C21 . . . . -178.5(4) ?
C16 C21 C22 N3 . . . . 170.8(5) ?
S C21 C22 N3 . . . . -1.6(7) ?
C16 C21 C22 O4 . . . . -15.3(8) ?
S C21 C22 O4 . . . . 172.3(3) ?
N3 N4 C23 O4 . . . . 0.4(6) ?
N3 N4 C23 C24 . . . . -178.7(5) ?
C22 O4 C23 N4 . . . . 2.1(6) ?
C22 O4 C23 C24 . . . . -178.6(4) ?
N4 C23 C24 C29 . . . . -4.4(9) ?
O4 C23 C24 C29 . . . . 176.6(4) ?
N4 C23 C24 C25 . . . . 175.6(6) ?
O4 C23 C24 C25 . . . . -3.4(8) ?
C29 C24 C25 C26 . . . . -0.9(8) ?
C23 C24 C25 C26 . . . . 179.1(5) ?
C24 C25 C26 C27 . . . . -0.4(8) ?
C25 C26 C27 C28 . . . . -0.9(8) ?
C26 C27 C28 C29 . . . . 3.6(9) ?
C26 C27 C28 C30 . . . . 172.3(5) ?
C25 C24 C29 C28 . . . . 3.5(8) ?
C23 C24 C29 C28 . . . . -176.5(5) ?
C27 C28 C29 C24 . . . . -5.2(9) ?
C30 C28 C29 C24 . . . . -171.1(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24741826
