#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207874.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_2207874
loop_
_publ_author_name
'Chen, He-Lian'
'He, Hong-Wu'
_publ_section_title
5-Methyl-2-(2-nitrophenyloxy)-3-p-tolyl-8,9,10,11-tetrahydrobenzo[4',5']thieno[3',4':5,6]pyrido[4,3-d]pyrimidin-4(3H)-one
_journal_coeditor_code           SG6045
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o195
_journal_page_last               o197
_journal_paper_doi               10.1107/S1600536805040870
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H22 N4 O4 S'
_chemical_formula_moiety         'C27 H22 N4 O4 S'
_chemical_formula_sum            'C27 H22 N4 O4 S'
_chemical_formula_weight         498.55
_chemical_name_systematic
;
5-Methyl-2-(2-nitrophenyloxy)-3-p-tolyl-8,9,10,11-
tetrahydrobenzo[4',5']thieno[3',4':5,6]pyrido[4,3-d]pyrimidin-4(3H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1381(8)
_cell_length_b                   17.0819(14)
_cell_length_c                   16.0332(14)
_cell_measurement_reflns_used    4220
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.78
_cell_volume                     2403.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0911P)²+0.0243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                2922
_reflns_number_total             4220
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sg6045.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     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207874
_cod_database_fobs_code          2207874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.6811(3) 1.08955(16) 0.00892(19) 0.0485(7) Uani d . 1 A . C
C2 0.6153(4) 1.13871(18) 0.0669(2) 0.0654(9) Uani d . 1 . . C
H2A 0.5185 1.1603 0.0336 0.078 Uiso calc PR 0.590(9) A 1 H
H2B 0.6836 1.1819 0.0898 0.078 Uiso calc PR 0.590(9) A 1 H
H2C 0.5051 1.1395 0.0448 0.078 Uiso d PR 0.410(9) A 2 H
H2D 0.6519 1.1921 0.0673 0.078 Uiso d PR 0.410(9) A 2 H
C3 0.5918(9) 1.0907(5) 0.1413(6) 0.0579(17) Uani d PD 0.590(9) A 1 C
H3A 0.5030 1.0575 0.1204 0.069 Uiso calc PR 0.590(9) A 1 H
H3B 0.5734 1.1253 0.1853 0.069 Uiso calc PR 0.590(9) A 1 H
C4 0.7306(10) 1.0403(5) 0.1811(5) 0.063(2) Uani d PD 0.590(9) A 1 C
H4A 0.7161 1.0128 0.2311 0.076 Uiso calc PR 0.590(9) A 1 H
H4B 0.8195 1.0737 0.2009 0.076 Uiso calc PR 0.590(9) A 1 H
C3' 0.6611(16) 1.1074(6) 0.1584(10) 0.0579(17) Uani d PD 0.410(9) A 2 C
H3'1 0.5986 1.1318 0.1911 0.069 Uiso calc PR 0.410(9) A 2 H
H3'2 0.7664 1.1214 0.1860 0.069 Uiso calc PR 0.410(9) A 2 H
C4' 0.6439(15) 1.0192(5) 0.1612(7) 0.060(3) Uani d PD 0.410(9) A 2 C
H4'1 0.5403 1.0042 0.1311 0.071 Uiso calc PR 0.410(9) A 2 H
H4'2 0.6662 1.0016 0.2210 0.071 Uiso calc PR 0.410(9) A 2 H
C5 0.7584(4) 0.98094(17) 0.11597(18) 0.0537(8) Uani d . 1 . . C
H5A 0.8595 0.9586 0.1383 0.064 Uiso calc PR 0.590(9) A 1 H
H5B 0.6848 0.9388 0.1088 0.064 Uiso calc PR 0.590(9) A 1 H
H5C 0.8616 0.9868 0.1532 0.064 Uiso d PR 0.410(9) A 2 H
H5D 0.7370 0.9254 0.1076 0.064 Uiso d PR 0.410(9) A 2 H
C6 0.7450(3) 1.01849(15) 0.02944(18) 0.0420(7) Uani d . 1 A . C
C7 0.7913(3) 0.98478(15) -0.04161(17) 0.0392(6) Uani d . 1 . . C
C8 0.7583(3) 1.03251(16) -0.11436(18) 0.0439(7) Uani d . 1 A . C
C9 0.8375(3) 0.94591(17) -0.20102(18) 0.0492(7) Uani d . 1 A . C
C10 0.8544(4) 0.9291(2) -0.2906(2) 0.0772(11) Uani d . 1 . . C
H10A 0.7804 0.8907 -0.3189 0.116 Uiso calc R 1 . . H
H10B 0.9550 0.9095 -0.2854 0.116 Uiso calc R 1 . . H
H10C 0.8385 0.9764 -0.3242 0.116 Uiso calc R 1 . . H
C11 0.8766(3) 0.89081(16) -0.13141(17) 0.0418(7) Uani d . 1 . . C
C12 0.8546(3) 0.91090(15) -0.05080(17) 0.0400(6) Uani d . 1 A . C
C13 0.9419(3) 0.79335(16) 0.00820(17) 0.0415(7) Uani d . 1 A . C
C14 0.9392(3) 0.81355(17) -0.14083(18) 0.0491(7) Uani d . 1 A . C
C15 0.9293(3) 0.76422(15) 0.14670(17) 0.0419(7) Uani d . 1 A . C
C16 1.0389(4) 0.7919(2) 0.2169(2) 0.0648(9) Uani d . 1 . . C
H16 1.1396 0.7951 0.2150 0.078 Uiso calc R 1 . . H
C17 1.0014(5) 0.8152(2) 0.2903(2) 0.0792(11) Uani d . 1 . . C
H17 1.0769 0.8346 0.3373 0.095 Uiso calc R 1 . . H
C18 0.8568(5) 0.81018(19) 0.2950(2) 0.0731(11) Uani d . 1 . . C
H18 0.8330 0.8269 0.3449 0.088 Uiso calc R 1 . . H
C19 0.7444(4) 0.78056(17) 0.2267(2) 0.0588(9) Uani d . 1 . . C
H19 0.6448 0.7764 0.2302 0.071 Uiso calc R 1 . . H
C20 0.7814(3) 0.75691(15) 0.15218(18) 0.0419(7) Uani d . 1 . . C
C21 1.0369(3) 0.68896(15) -0.06756(17) 0.0417(7) Uani d . 1 A . C
C22 1.1801(3) 0.67276(15) -0.01515(17) 0.0413(7) Uani d . 1 . . C
H22 1.2360 0.7112 0.0212 0.050 Uiso calc R 1 . . H
C23 1.2406(3) 0.59914(16) -0.01683(19) 0.0500(7) Uani d . 1 . . C
H23 1.3380 0.5884 0.0184 0.060 Uiso calc R 1 . . H
C24 1.1602(4) 0.54114(17) -0.0695(2) 0.0578(8) Uani d . 1 . . C
C25 1.0196(4) 0.55942(18) -0.1235(2) 0.0664(9) Uani d . 1 . . C
H25 0.9659 0.5216 -0.1617 0.080 Uiso calc R 1 . . H
C26 0.9556(4) 0.63282(19) -0.1226(2) 0.0612(9) Uani d . 1 . . C
H26 0.8590 0.6439 -0.1587 0.073 Uiso calc R 1 . . H
C27 1.2263(5) 0.4596(2) -0.0695(3) 0.0980(14) Uani d . 1 . . C
H27A 1.2789 0.4564 -0.1135 0.147 Uiso calc R 1 . . H
H27B 1.1454 0.4218 -0.0812 0.147 Uiso calc R 1 . . H
H27C 1.2964 0.4491 -0.0137 0.147 Uiso calc R 1 . . H
N1 0.7821(3) 1.01640(14) -0.19220(15) 0.0500(6) Uani d . 1 . . N
N2 0.9710(2) 0.76622(13) -0.06493(14) 0.0418(6) Uani d . 1 . . N
N3 0.8878(2) 0.86076(13) 0.01921(14) 0.0423(6) Uani d . 1 . . N
N4 0.6588(3) 0.72550(14) 0.0809(2) 0.0581(7) Uani d . 1 . . N
O1 0.9648(3) 0.78730(13) -0.20563(13) 0.0699(7) Uani d . 1 . . O
O2 0.9731(2) 0.74083(11) 0.07406(12) 0.0476(5) Uani d . 1 . . O
O3 0.6752(3) 0.71979(13) 0.00909(15) 0.0685(7) Uani d . 1 . . O
O4 0.5418(3) 0.7051(2) 0.0978(2) 0.1148(11) Uani d . 1 . . O
S1 0.67454(10) 1.11959(4) -0.09621(5) 0.0577(3) Uani d . 1 . . S
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
_geom_angle_publ_flag
C6 C1 C2 125.1(3) ?
C6 C1 S1 113.4(2) ?
C2 C1 S1 121.5(2) ?
C1 C2 C3' 110.8(5) ?
C1 C2 C3 110.9(4) ?
C3' C2 C3 26.0(4) ?
C1 C2 H2A 109.5 ?
C3' C2 H2A 129.4 ?
C3 C2 H2A 109.5 ?
C1 C2 H2B 109.5 ?
C3' C2 H2B 85.9 ?
C3 C2 H2B 109.5 ?
H2A C2 H2B 108.1 ?
C1 C2 H2C 109.6 ?
C3' C2 H2C 109.9 ?
C3 C2 H2C 86.3 ?
H2A C2 H2C 25.7 ?
H2B C2 H2C 128.4 ?
C1 C2 H2D 109.4 ?
C3' C2 H2D 109.1 ?
C3 C2 H2D 129.1 ?
H2A C2 H2D 84.5 ?
H2B C2 H2D 25.7 ?
H2C C2 H2D 108.1 ?
C2 C3 C4 110.6(7) ?
C2 C3 H3A 109.5 ?
C4 C3 H3A 109.5 ?
C2 C3 H3B 109.5 ?
C4 C3 H3B 109.5 ?
H3A C3 H3B 108.1 ?
C3 C4 C5 111.6(7) ?
C3 C4 H4A 109.3 ?
C5 C4 H4A 109.3 ?
C3 C4 H4B 109.3 ?
C5 C4 H4B 109.3 ?
H4A C4 H4B 108.0 ?
C2 C3' C4' 112.2(10) ?
C2 C3' H3'1 109.2 ?
C4' C3' H3'1 109.2 ?
C2 C3' H3'2 109.2 ?
C4' C3' H3'2 109.2 ?
H3'1 C3' H3'2 107.9 ?
C3' C4' C5 108.1(9) ?
C3' C4' H4'1 110.1 ?
C5 C4' H4'1 110.1 ?
C3' C4' H4'2 110.1 ?
C5 C4' H4'2 110.1 ?
H4'1 C4' H4'2 108.4 ?
C6 C5 C4 111.2(3) ?
C6 C5 C4' 110.8(5) ?
C4 C5 C4' 31.7(3) ?
C6 C5 H5A 109.4 ?
C4 C5 H5A 109.4 ?
C4' C5 H5A 132.9 ?
C6 C5 H5B 109.4 ?
C4 C5 H5B 109.4 ?
C4' C5 H5B 80.5 ?
H5A C5 H5B 108.0 ?
C6 C5 H5C 109.9 ?
C4 C5 H5C 80.1 ?
C4' C5 H5C 109.3 ?
H5A C5 H5C 32.1 ?
H5B C5 H5C 132.2 ?
C6 C5 H5D 109.2 ?
C4 C5 H5D 132.7 ?
C4' C5 H5D 109.6 ?
H5A C5 H5D 78.6 ?
H5B C5 H5D 31.9 ?
H5C C5 H5D 108.1 ?
C1 C6 C7 111.7(2) ?
C1 C6 C5 121.9(3) ?
C7 C6 C5 126.4(2) ?
C8 C7 C12 115.9(2) ?
C8 C7 C6 112.8(2) ?
C12 C7 C6 131.2(2) ?
N1 C8 C7 127.1(3) ?
N1 C8 S1 121.4(2) ?
C7 C8 S1 111.5(2) ?
N1 C9 C11 122.3(3) ?
N1 C9 C10 114.6(3) ?
C11 C9 C10 123.1(3) ?
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 ?
C12 C11 C9 119.3(2) ?
C12 C11 C14 118.4(2) ?
C9 C11 C14 122.3(2) ?
N3 C12 C11 122.8(2) ?
N3 C12 C7 118.3(2) ?
C11 C12 C7 118.8(2) ?
N3 C13 O2 119.5(2) ?
N3 C13 N2 127.0(2) ?
O2 C13 N2 113.5(2) ?
O1 C14 N2 118.7(3) ?
O1 C14 C11 126.6(3) ?
N2 C14 C11 114.7(2) ?
C16 C15 C20 118.9(3) ?
C16 C15 O2 118.2(3) ?
C20 C15 O2 122.8(3) ?
C15 C16 C17 120.4(3) ?
C15 C16 H16 119.8 ?
C17 C16 H16 119.8 ?
C18 C17 C16 120.9(3) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C17 C18 C19 120.3(3) ?
C17 C18 H18 119.9 ?
C19 C18 H18 119.8 ?
C18 C19 C20 119.1(3) ?
C18 C19 H19 120.4 ?
C20 C19 H19 120.4 ?
C15 C20 C19 120.3(3) ?
C15 C20 N4 122.2(3) ?
C19 C20 N4 117.5(3) ?
C22 C21 C26 120.4(3) ?
C22 C21 N2 119.8(2) ?
C26 C21 N2 119.8(2) ?
C21 C22 C23 119.5(3) ?
C21 C22 H22 120.3 ?
C23 C22 H22 120.3 ?
C24 C23 C22 121.4(3) ?
C24 C23 H23 119.3 ?
C22 C23 H23 119.3 ?
C25 C24 C23 118.1(3) ?
C25 C24 C27 120.8(3) ?
C23 C24 C27 121.1(3) ?
C24 C25 C26 121.6(3) ?
C24 C25 H25 119.2 ?
C26 C25 H25 119.2 ?
C21 C26 C25 119.0(3) ?
C21 C26 H26 120.5 ?
C25 C26 H26 120.5 ?
C24 C27 H27A 109.5 ?
C24 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C24 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C9 N1 C8 116.5(2) ?
C13 N2 C14 120.2(2) ?
C13 N2 C21 121.2(2) ?
C14 N2 C21 118.6(2) ?
C13 N3 C12 116.8(2) ?
O3 N4 O4 122.5(3) ?
O3 N4 C20 120.3(3) ?
O4 N4 C20 117.3(3) ?
C13 O2 C15 114.5(2) ?
C8 S1 C1 90.68(13) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 1.347(4) ?
C1 C2 1.498(4) ?
C1 S1 1.747(3) y
C2 C3' 1.506(15) ?
C2 C3 1.511(10) ?
C2 H2A 0.9700 ?
C2 H2B 0.9700 ?
C2 H2C 0.9700 ?
C2 H2D 0.9701 ?
C3 C4 1.518(9) ?
C3 H3A 0.9700 ?
C3 H3B 0.9700 ?
C4 C5 1.527(7) ?
C4 H4A 0.9700 ?
C4 H4B 0.9700 ?
C3' C4' 1.517(12) ?
C3' H3'1 0.9700 ?
C3' H3'2 0.9700 ?
C4' C5 1.572(11) ?
C4' H4'1 0.9700 ?
C4' H4'2 0.9700 ?
C5 C6 1.502(4) ?
C5 H5A 0.9700 ?
C5 H5B 0.9700 ?
C5 H5C 0.9700 ?
C5 H5D 0.9700 ?
C6 C7 1.442(4) ?
C7 C8 1.386(4) ?
C7 C12 1.413(4) ?
C8 N1 1.354(3) ?
C8 S1 1.734(3) y
C9 N1 1.329(3) ?
C9 C11 1.427(4) ?
C9 C10 1.514(4) ?
C10 H10A 0.9600 ?
C10 H10B 0.9600 ?
C10 H10C 0.9600 ?
C11 C12 1.405(4) ?
C11 C14 1.463(4) ?
C12 N3 1.377(3) ?
C13 N3 1.285(3) ?
C13 O2 1.354(3) ?
C13 N2 1.354(3) ?
C14 O1 1.213(3) ?
C14 N2 1.422(3) ?
C15 C16 1.366(4) ?
C15 C20 1.384(4) ?
C15 O2 1.392(3) ?
C16 C17 1.371(4) ?
C16 H16 0.9300 ?
C17 C18 1.348(5) ?
C17 H17 0.9300 ?
C18 C19 1.373(5) ?
C18 H18 0.9300 ?
C19 C20 1.389(4) ?
C19 H19 0.9300 ?
C20 N4 1.461(4) ?
C21 C22 1.372(4) ?
C21 C26 1.373(4) ?
C21 N2 1.456(3) ?
C22 C23 1.377(4) ?
C22 H22 0.9300 ?
C23 C24 1.374(4) ?
C23 H23 0.9300 ?
C24 C25 1.370(5) ?
C24 C27 1.518(4) ?
C25 C26 1.386(4) ?
C25 H25 0.9300 ?
C26 H26 0.9300 ?
C27 H27A 0.9600 ?
C27 H27B 0.9600 ?
C27 H27C 0.9600 ?
N4 O3 1.206(3) ?
N4 O4 1.225(3) ?
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
_geom_hbond_publ_flag
C19 H19 O1 4_576 0.93 2.43 3.256(4) 148 yes
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
C6 C1 C2 C3' 13.0(6) ?
S1 C1 C2 C3' -169.5(5) ?
C6 C1 C2 C3 -14.9(6) ?
S1 C1 C2 C3 162.7(4) ?
C1 C2 C3 C4 45.2(9) y
C3' C2 C3 C4 -49.6(13) ?
C2 C3 C4 C5 -62.9(11) ?
C1 C2 C3' C4' -45.2(12) y
C3 C2 C3' C4' 50.0(12) ?
C2 C3' C4' C5 64.4(14) ?
C3 C4 C5 C6 45.6(9) ?
C3 C4 C5 C4' -50.0(9) ?
C3' C4' C5 C6 -49.3(12) ?
C3' C4' C5 C4 47.7(10) ?
C2 C1 C6 C7 177.4(3) ?
S1 C1 C6 C7 -0.3(3) ?
C2 C1 C6 C5 -0.8(5) ?
S1 C1 C6 C5 -178.5(2) ?
C4 C5 C6 C1 -14.6(5) ?
C4' C5 C6 C1 19.5(6) ?
C4 C5 C6 C7 167.5(5) ?
C4' C5 C6 C7 -158.5(5) ?
C1 C6 C7 C8 -0.6(3) ?
C5 C6 C7 C8 177.5(3) ?
C1 C6 C7 C12 -176.2(3) ?
C5 C6 C7 C12 1.9(5) ?
C12 C7 C8 N1 -1.0(4) ?
C6 C7 C8 N1 -177.3(3) y
C12 C7 C8 S1 177.61(19) ?
C6 C7 C8 S1 1.3(3) ?
N1 C9 C11 C12 0.8(4) ?
C10 C9 C11 C12 -178.8(3) ?
N1 C9 C11 C14 -179.3(3) ?
C10 C9 C11 C14 1.1(5) ?
C9 C11 C12 N3 179.2(2) ?
C14 C11 C12 N3 -0.7(4) ?
C9 C11 C12 C7 1.2(4) ?
C14 C11 C12 C7 -178.7(2) y
C8 C7 C12 N3 -179.2(2) ?
C6 C7 C12 N3 -3.8(4) ?
C8 C7 C12 C11 -1.1(4) ?
C6 C7 C12 C11 174.4(3) ?
C12 C11 C14 O1 179.9(3) ?
C9 C11 C14 O1 0.0(5) ?
C12 C11 C14 N2 0.1(4) ?
C9 C11 C14 N2 -179.8(2) ?
C20 C15 C16 C17 -2.7(5) ?
O2 C15 C16 C17 -179.5(3) ?
C15 C16 C17 C18 0.9(6) ?
C16 C17 C18 C19 0.9(6) ?
C17 C18 C19 C20 -0.9(5) ?
C16 C15 C20 C19 2.7(4) ?
O2 C15 C20 C19 179.4(2) ?
C16 C15 C20 N4 -178.1(3) ?
O2 C15 C20 N4 -1.4(4) ?
C18 C19 C20 C15 -0.9(4) ?
C18 C19 C20 N4 179.8(3) ?
C26 C21 C22 C23 -1.3(4) ?
N2 C21 C22 C23 178.8(3) ?
C21 C22 C23 C24 -0.5(4) ?
C22 C23 C24 C25 2.8(5) ?
C22 C23 C24 C27 -178.6(3) ?
C23 C24 C25 C26 -3.3(5) ?
C27 C24 C25 C26 178.1(3) ?
C22 C21 C26 C25 0.8(5) ?
N2 C21 C26 C25 -179.4(3) ?
C24 C25 C26 C21 1.5(5) ?
C11 C9 N1 C8 -2.7(4) ?
C10 C9 N1 C8 177.0(3) ?
C7 C8 N1 C9 2.9(4) ?
S1 C8 N1 C9 -175.6(2) ?
N3 C13 N2 C14 -1.1(4) ?
O2 C13 N2 C14 177.8(2) ?
N3 C13 N2 C21 178.2(3) ?
O2 C13 N2 C21 -2.9(4) ?
O1 C14 N2 C13 -179.1(3) ?
C11 C14 N2 C13 0.7(4) ?
O1 C14 N2 C21 1.6(4) ?
C11 C14 N2 C21 -178.6(2) ?
C22 C21 N2 C13 -63.3(4) ?
C26 C21 N2 C13 116.9(3) ?
C22 C21 N2 C14 116.0(3) ?
C26 C21 N2 C14 -63.8(4) ?
O2 C13 N3 C12 -178.3(2) ?
N2 C13 N3 C12 0.5(4) ?
C11 C12 N3 C13 0.4(4) ?
C7 C12 N3 C13 178.4(2) ?
C15 C20 N4 O3 -15.2(4) ?
C19 C20 N4 O3 164.1(3) ?
C15 C20 N4 O4 164.2(3) ?
C19 C20 N4 O4 -16.5(4) ?
N3 C13 O2 C15 5.4(4) ?
N2 C13 O2 C15 -173.6(2) ?
C16 C15 O2 C13 -101.7(3) ?
C20 C15 O2 C13 81.5(3) ?
N1 C8 S1 C1 177.5(2) ?
C7 C8 S1 C1 -1.3(2) ?
C6 C1 S1 C8 0.9(2) ?
C2 C1 S1 C8 -176.9(3) ?
