#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/53/2205350.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_2205350
loop_
_publ_author_name
'Liang-Zhong Xu'
'Guo-Dong Si'
'Zai-Feng Li'
'Guan-Ping Yu'
'Yong-Wei Huang'
_publ_section_title
2-(4-Methylbenzoyl)-N-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanethioamide
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o571
_journal_page_last               o572
_journal_paper_doi               10.1107/S1600536805003417
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H16 N4 O S'
_chemical_formula_moiety         'C18 H16 N4 O S'
_chemical_formula_sum            'C18 H16 N4 O S'
_chemical_formula_weight         336.41
_chemical_name_systematic
;
2-(4-Methylbenzoyl)-N-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanethioamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.261(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.151(2)
_cell_length_b                   11.9923(14)
_cell_length_c                   18.094(2)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.24
_cell_volume                     3308.4(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21974
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7912
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0485
_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)+(0.0569P)²+0.1446P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                4310
_reflns_number_total             7912
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz6046.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_H-M      'P 21/n'
_cod_database_code               2205350
_cod_database_fobs_code          2205350
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_type_symbol
S1 0.25440(4) 0.27319(5) 0.05376(3) 0.05119(18) Uani d . 1 S
S2 0.77344(5) 0.74516(5) 0.42701(4) 0.0678(2) Uani d . 1 S
N1 0.19506(11) 0.08085(13) 0.08867(9) 0.0405(4) Uani d D 1 N
H1A 0.1972 0.0323 0.1242 0.049 Uiso calc RD 1 H
N2 0.28225(11) 0.23888(13) 0.24092(9) 0.0380(4) Uani d . 1 N
N3 0.23013(14) 0.20193(16) 0.28155(11) 0.0560(5) Uani d . 1 N
N4 0.25617(13) 0.38567(15) 0.30060(10) 0.0525(5) Uani d . 1 N
N5 0.78836(11) 0.96571(13) 0.41745(9) 0.0419(4) Uani d D 1 N
H5A 0.7698 1.0233 0.3884 0.050 Uiso calc RD 1 H
N6 0.72729(12) 0.81247(14) 0.25013(9) 0.0419(4) Uani d . 1 N
N7 0.77865(13) 0.86357(15) 0.21373(11) 0.0506(5) Uani d . 1 N
N8 0.76513(13) 0.67998(16) 0.18473(10) 0.0524(5) Uani d . 1 N
O1 0.44756(10) 0.25815(12) 0.23789(8) 0.0517(4) Uani d . 1 O
O2 0.56867(11) 0.75659(13) 0.25828(9) 0.0608(5) Uani d . 1 O
C1 0.24934(13) 0.16721(16) 0.10858(10) 0.0351(5) Uani d . 1 C
C2 0.31102(13) 0.16090(15) 0.19357(10) 0.0345(5) Uani d . 1 C
H2A 0.3064 0.0857 0.2131 0.041 Uiso calc R 1 H
C3 0.40723(14) 0.18020(16) 0.20028(11) 0.0381(5) Uani d . 1 C
C4 0.44924(14) 0.09846(16) 0.16245(11) 0.0377(5) Uani d . 1 C
C5 0.53344(14) 0.11935(18) 0.16203(12) 0.0449(6) Uani d . 1 C
H5B 0.5616 0.1849 0.1840 0.054 Uiso calc R 1 H
C6 0.57582(15) 0.04458(19) 0.12958(12) 0.0505(6) Uani d . 1 C
H6A 0.6324 0.0603 0.1301 0.061 Uiso calc R 1 H
C7 0.53599(16) -0.05361(19) 0.09608(12) 0.0480(6) Uani d . 1 C
C8 0.45255(17) -0.07446(19) 0.09703(13) 0.0546(6) Uani d . 1 C
H8B 0.4246 -0.1403 0.0752 0.066 Uiso calc R 1 H
C9 0.40956(15) -0.00041(18) 0.12946(13) 0.0489(6) Uani d . 1 C
H9A 0.3532 -0.0168 0.1293 0.059 Uiso calc R 1 H
C10 0.58182(18) -0.1351(2) 0.05979(14) 0.0722(8) Uani d . 1 C
H10A 0.5442 -0.1978 0.0398 0.108 Uiso calc R 1 H
H10B 0.6350 -0.1600 0.0986 0.108 Uiso calc R 1 H
H10C 0.5956 -0.0994 0.0178 0.108 Uiso calc R 1 H
C11 0.13328(14) 0.06283(17) 0.01222(11) 0.0416(5) Uani d . 1 C
C12 0.14852(19) -0.0203(2) -0.03311(15) 0.0748(8) Uani d . 1 C
H12A 0.1990 -0.0635 -0.0149 0.090 Uiso calc R 1 H
C13 0.0881(2) -0.0399(3) -0.10642(15) 0.0885(10) Uani d . 1 C
H13A 0.0979 -0.0967 -0.1375 0.106 Uiso calc R 1 H
C14 0.01511(19) 0.0230(2) -0.13313(14) 0.0696(8) Uani d . 1 C
H14A -0.0250 0.0096 -0.1826 0.084 Uiso calc R 1 H
C15 -0.00012(17) 0.1056(2) -0.08821(14) 0.0628(7) Uani d . 1 C
H15A -0.0506 0.1488 -0.1069 0.075 Uiso calc R 1 H
C16 0.05900(16) 0.12590(18) -0.01484(13) 0.0521(6) Uani d . 1 C
H16A 0.0484 0.1823 0.0161 0.063 Uiso calc R 1 H
C17 0.29512(15) 0.34813(17) 0.25236(12) 0.0461(6) Uani d . 1 C
H17A 0.3274 0.3919 0.2293 0.055 Uiso calc R 1 H
C18 0.21785(19) 0.2921(2) 0.31598(14) 0.0646(7) Uani d . 1 C
H18A 0.1846 0.2926 0.3493 0.077 Uiso calc R 1 H
C19 0.75441(14) 0.86863(16) 0.38622(11) 0.0395(5) Uani d . 1 C
C20 0.69285(14) 0.87730(16) 0.30100(11) 0.0377(5) Uani d . 1 C
H20A 0.6905 0.9556 0.2849 0.045 Uiso calc R 1 H
C21 0.59956(15) 0.84036(18) 0.29436(11) 0.0431(5) Uani d . 1 C
C22 0.54914(14) 0.90784(18) 0.33302(11) 0.0429(5) Uani d . 1 C
C23 0.47627(16) 0.8597(2) 0.34470(13) 0.0597(7) Uani d . 1 C
H23A 0.4617 0.7861 0.3296 0.072 Uiso calc R 1 H
C24 0.42560(17) 0.9192(3) 0.37814(15) 0.0691(8) Uani d . 1 C
H24A 0.3773 0.8851 0.3857 0.083 Uiso calc R 1 H
C25 0.44465(17) 1.0297(3) 0.40103(13) 0.0611(7) Uani d . 1 C
C26 0.51689(17) 1.0765(2) 0.38920(13) 0.0577(6) Uani d . 1 C
H26A 0.5313 1.1501 0.4041 0.069 Uiso calc R 1 H
C27 0.56858(15) 1.01741(18) 0.35584(12) 0.0485(6) Uani d . 1 C
H27A 0.6170 1.0516 0.3486 0.058 Uiso calc R 1 H
C28 0.38870(19) 1.0933(3) 0.43883(16) 0.0872(10) Uani d . 1 C
H28A 0.4112 1.1677 0.4507 0.131 Uiso calc R 1 H
H28B 0.3899 1.0564 0.4862 0.131 Uiso calc R 1 H
H28C 0.3294 1.0964 0.4036 0.131 Uiso calc R 1 H
C29 0.85139(14) 0.98753(17) 0.49252(12) 0.0430(5) Uani d . 1 C
C30 0.85542(18) 0.9280(2) 0.55868(13) 0.0658(7) Uani d . 1 C
H30A 0.8154 0.8713 0.5564 0.079 Uiso calc R 1 H
C31 0.9199(2) 0.9539(2) 0.62844(14) 0.0804(9) Uani d . 1 C
H31A 0.9237 0.9132 0.6732 0.096 Uiso calc R 1 H
C32 0.97824(19) 1.0381(2) 0.63309(15) 0.0721(8) Uani d . 1 C
H32A 1.0222 1.0535 0.6802 0.086 Uiso calc R 1 H
C33 0.97124(17) 1.0992(2) 0.56793(15) 0.0639(7) Uani d . 1 C
H33A 1.0093 1.1585 0.5710 0.077 Uiso calc R 1 H
C34 0.90808(15) 1.07387(18) 0.49731(13) 0.0509(6) Uani d . 1 C
H34A 0.9041 1.1156 0.4530 0.061 Uiso calc R 1 H
C35 0.72196(16) 0.70379(18) 0.23242(12) 0.0500(6) Uani d . 1 C
H35A 0.6914 0.6518 0.2516 0.060 Uiso calc R 1 H
C36 0.79850(16) 0.7806(2) 0.17549(14) 0.0559(6) Uani d . 1 C
H36A 0.8333 0.7903 0.1440 0.067 Uiso calc R 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 0.0000 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
C1 N1 C11 124.61(16) yes
C1 N1 H1A 117.7 ?
C11 N1 H1A 117.7 ?
C17 N2 N3 109.20(18) ?
C17 N2 C2 131.66(19) ?
N3 N2 C2 119.12(16) ?
C18 N3 N2 102.00(19) ?
C17 N4 C18 101.79(19) ?
C19 N5 C29 128.97(17) yes
C19 N5 H5A 115.5 ?
C29 N5 H5A 115.5 ?
C35 N6 N7 108.88(18) ?
C35 N6 C20 131.83(19) ?
N7 N6 C20 119.22(16) ?
C36 N7 N6 102.00(18) ?
C35 N8 C36 101.98(19) ?
N1 C1 C2 112.71(16) ?
N1 C1 S1 127.15(15) yes
C2 C1 S1 120.13(14) yes
N2 C2 C1 109.46(15) ?
N2 C2 C3 111.75(15) ?
C1 C2 C3 112.17(16) ?
N2 C2 H2A 107.8 ?
C1 C2 H2A 107.8 ?
C3 C2 H2A 107.8 ?
O1 C3 C4 121.8(2) ?
O1 C3 C2 120.20(19) ?
C4 C3 C2 117.99(17) ?
C5 C4 C9 117.9(2) ?
C5 C4 C3 118.87(18) ?
C9 C4 C3 123.2(2) ?
C6 C5 C4 120.9(2) ?
C6 C5 H5B 119.6 ?
C4 C5 H5B 119.6 ?
C5 C6 C7 121.2(2) ?
C5 C6 H6A 119.4 ?
C7 C6 H6A 119.4 ?
C8 C7 C6 117.7(2) ?
C8 C7 C10 120.9(2) ?
C6 C7 C10 121.4(2) ?
C9 C8 C7 121.6(2) ?
C9 C8 H8B 119.2 ?
C7 C8 H8B 119.2 ?
C8 C9 C4 120.7(2) ?
C8 C9 H9A 119.7 ?
C4 C9 H9A 119.7 ?
C7 C10 H10A 109.5 ?
C7 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C7 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
C12 C11 C16 120.1(2) ?
C12 C11 N1 119.0(2) ?
C16 C11 N1 120.89(19) ?
C11 C12 C13 119.4(3) ?
C11 C12 H12A 120.3 ?
C13 C12 H12A 120.3 ?
C14 C13 C12 120.4(3) ?
C14 C13 H13A 119.8 ?
C12 C13 H13A 119.8 ?
C13 C14 C15 120.3(2) ?
C13 C14 H14A 119.8 ?
C15 C14 H14A 119.8 ?
C14 C15 C16 120.1(2) ?
C14 C15 H15A 119.9 ?
C16 C15 H15A 119.9 ?
C11 C16 C15 119.7(2) ?
C11 C16 H16A 120.1 ?
C15 C16 H16A 120.1 ?
N4 C17 N2 110.9(2) ?
N4 C17 H17A 124.6 ?
N2 C17 H17A 124.6 ?
N3 C18 N4 116.1(2) ?
N3 C18 H18A 121.9 ?
N4 C18 H18A 121.9 ?
N5 C19 C20 113.95(16) ?
N5 C19 S2 127.58(16) yes
C20 C19 S2 118.43(14) yes
N6 C20 C21 111.57(16) ?
N6 C20 C19 110.12(16) ?
C21 C20 C19 110.60(16) ?
N6 C20 H20A 108.1 ?
C21 C20 H20A 108.1 ?
C19 C20 H20A 108.1 ?
O2 C21 C22 121.0(2) ?
O2 C21 C20 120.0(2) ?
C22 C21 C20 118.97(18) ?
C27 C22 C23 118.1(2) ?
C27 C22 C21 123.8(2) ?
C23 C22 C21 118.1(2) ?
C24 C23 C22 120.7(2) ?
C24 C23 H23A 119.7 ?
C22 C23 H23A 119.7 ?
C23 C24 C25 121.5(3) ?
C23 C24 H24A 119.2 ?
C25 C24 H24A 119.2 ?
C26 C25 C24 117.3(2) ?
C26 C25 C28 122.1(3) ?
C24 C25 C28 120.7(3) ?
C25 C26 C27 121.8(2) ?
C25 C26 H26A 119.1 ?
C27 C26 H26A 119.1 ?
C26 C27 C22 120.6(2) ?
C26 C27 H27A 119.7 ?
C22 C27 H27A 119.7 ?
C25 C28 H28A 109.5 ?
C25 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C25 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C34 C29 C30 120.0(2) ?
C34 C29 N5 116.87(19) ?
C30 C29 N5 123.2(2) ?
C29 C30 C31 118.9(3) ?
C29 C30 H30A 120.6 ?
C31 C30 H30A 120.6 ?
C32 C31 C30 121.3(3) ?
C32 C31 H31A 119.3 ?
C30 C31 H31A 119.3 ?
C33 C32 C31 119.1(2) ?
C33 C32 H32A 120.4 ?
C31 C32 H32A 120.4 ?
C32 C33 C34 120.6(3) ?
C32 C33 H33A 119.7 ?
C34 C33 H33A 119.7 ?
C29 C34 C33 120.0(2) ?
C29 C34 H34A 120.0 ?
C33 C34 H34A 120.0 ?
N8 C35 N6 111.4(2) ?
N8 C35 H35A 124.3 ?
N6 C35 H35A 124.3 ?
N7 C36 N8 115.8(2) ?
N7 C36 H36A 122.1 ?
N8 C36 H36A 122.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 1.6308(19) yes
S2 C19 1.638(2) yes
N1 C1 1.328(2) yes
N1 C11 1.430(2) yes
N1 H1A 0.8600 ?
N2 C17 1.332(2) ?
N2 N3 1.362(2) ?
N2 C2 1.445(2) ?
N3 C18 1.296(3) ?
N4 C17 1.313(3) ?
N4 C18 1.354(3) ?
N5 C19 1.331(2) yes
N5 C29 1.428(3) yes
N5 H5A 0.8600 ?
N6 C35 1.338(3) ?
N6 N7 1.363(2) ?
N6 C20 1.449(2) ?
N7 C36 1.311(3) ?
N8 C35 1.308(3) ?
N8 C36 1.354(3) ?
O1 C3 1.212(2) yes
O2 C21 1.212(2) yes
C1 C2 1.534(2) ?
C2 C3 1.536(3) ?
C2 H2A 0.9800 ?
C3 C4 1.482(3) ?
C4 C5 1.385(3) ?
C4 C9 1.386(3) ?
C5 C6 1.372(3) ?
C5 H5B 0.9300 ?
C6 C7 1.382(3) ?
C6 H6A 0.9300 ?
C7 C8 1.376(3) ?
C7 C10 1.501(3) ?
C8 C9 1.373(3) ?
C8 H8B 0.9300 ?
C9 H9A 0.9300 ?
C10 H10A 0.9600 ?
C10 H10B 0.9600 ?
C10 H10C 0.9600 ?
C11 C12 1.364(3) ?
C11 C16 1.365(3) ?
C12 C13 1.383(3) ?
C12 H12A 0.9300 ?
C13 C14 1.348(4) ?
C13 H13A 0.9300 ?
C14 C15 1.355(3) ?
C14 H14A 0.9300 ?
C15 C16 1.377(3) ?
C15 H15A 0.9300 ?
C16 H16A 0.9300 ?
C17 H17A 0.9300 ?
C18 H18A 0.9300 ?
C19 C20 1.538(3) ?
C20 C21 1.537(3) ?
C20 H20A 0.9800 ?
C21 C22 1.478(3) ?
C22 C27 1.382(3) ?
C22 C23 1.388(3) ?
C23 C24 1.369(3) ?
C23 H23A 0.9300 ?
C24 C25 1.392(4) ?
C24 H24A 0.9300 ?
C25 C26 1.373(4) ?
C25 C28 1.508(3) ?
C26 C27 1.377(3) ?
C26 H26A 0.9300 ?
C27 H27A 0.9300 ?
C28 H28A 0.9600 ?
C28 H28B 0.9600 ?
C28 H28C 0.9600 ?
C29 C34 1.366(3) ?
C29 C30 1.377(3) ?
C30 C31 1.381(3) ?
C30 H30A 0.9300 ?
C31 C32 1.364(4) ?
C31 H31A 0.9300 ?
C32 C33 1.361(4) ?
C32 H32A 0.9300 ?
C33 C34 1.380(3) ?
C33 H33A 0.9300 ?
C34 H34A 0.9300 ?
C35 H35A 0.9300 ?
C36 H36A 0.9300 ?
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
N1 H1A N4 2_545 0.86 2.20 3.012(2) 158 yes
C2 H2A N4 2_545 0.98 2.58 3.487(3) 153 yes
N5 H5A N8 2_655 0.86 2.26 3.117(2) 174 yes
C20 H20A N8 2_655 0.98 2.79 3.686(3) 152 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
C17 N2 N3 C18 -1.7(2) ?
C2 N2 N3 C18 -179.91(18) ?
C35 N6 N7 C36 1.3(2) ?
C20 N6 N7 C36 178.58(18) ?
C11 N1 C1 C2 -177.16(18) yes
C11 N1 C1 S1 3.6(3) yes
C17 N2 C2 C1 -82.0(2) ?
N3 N2 C2 C1 95.8(2) ?
C17 N2 C2 C3 42.9(3) ?
N3 N2 C2 C3 -139.37(17) ?
N1 C1 C2 N2 -104.97(19) ?
S1 C1 C2 N2 74.3(2) ?
N1 C1 C2 C3 130.40(18) ?
S1 C1 C2 C3 -50.3(2) ?
N2 C2 C3 O1 -4.5(2) ?
C1 C2 C3 O1 118.85(19) ?
N2 C2 C3 C4 172.97(15) ?
C1 C2 C3 C4 -63.7(2) ?
O1 C3 C4 C5 -8.0(3) ?
C2 C3 C4 C5 174.53(17) ?
O1 C3 C4 C9 169.74(19) ?
C2 C3 C4 C9 -7.7(3) ?
C9 C4 C5 C6 0.3(3) ?
C3 C4 C5 C6 178.21(18) ?
C4 C5 C6 C7 0.2(3) ?
C5 C6 C7 C8 -0.6(3) ?
C5 C6 C7 C10 179.4(2) ?
C6 C7 C8 C9 0.5(3) ?
C10 C7 C8 C9 -179.5(2) ?
C7 C8 C9 C4 0.1(3) ?
C5 C4 C9 C8 -0.5(3) ?
C3 C4 C9 C8 -178.26(19) ?
C1 N1 C11 C12 108.1(3) ?
C1 N1 C11 C16 -73.3(3) ?
C16 C11 C12 C13 0.0(4) ?
N1 C11 C12 C13 178.6(3) ?
C11 C12 C13 C14 0.4(5) ?
C12 C13 C14 C15 -0.4(5) ?
C13 C14 C15 C16 0.0(4) ?
C12 C11 C16 C15 -0.4(4) ?
N1 C11 C16 C15 -179.0(2) ?
C14 C15 C16 C11 0.4(4) ?
C18 N4 C17 N2 -1.1(2) ?
N3 N2 C17 N4 1.8(2) ?
C2 N2 C17 N4 179.79(18) ?
N2 N3 C18 N4 1.0(3) ?
C17 N4 C18 N3 0.0(3) ?
C29 N5 C19 C20 -175.75(19) ?
C29 N5 C19 S2 2.2(3) yes
C35 N6 C20 C21 -40.3(3) yes
N7 N6 C20 C21 143.16(17) ?
C35 N6 C20 C19 82.9(3) ?
N7 N6 C20 C19 -93.6(2) ?
N5 C19 C20 N6 118.4(2) ?
S2 C19 C20 N6 -59.7(2) ?
N5 C19 C20 C21 -117.8(2) ?
S2 C19 C20 C21 64.1(2) ?
N6 C20 C21 O2 9.5(3) ?
C19 C20 C21 O2 -113.5(2) ?
N6 C20 C21 C22 -171.06(16) ?
C19 C20 C21 C22 66.0(2) ?
O2 C21 C22 C27 -161.3(2) ?
C20 C21 C22 C27 19.2(3) ?
O2 C21 C22 C23 16.4(3) ?
C20 C21 C22 C23 -163.09(19) ?
C27 C22 C23 C24 -0.2(3) ?
C21 C22 C23 C24 -178.1(2) ?
C22 C23 C24 C25 0.4(4) ?
C23 C24 C25 C26 -0.4(4) ?
C23 C24 C25 C28 -179.1(2) ?
C24 C25 C26 C27 0.3(3) ?
C28 C25 C26 C27 178.9(2) ?
C25 C26 C27 C22 -0.1(3) ?
C23 C22 C27 C26 0.1(3) ?
C21 C22 C27 C26 177.77(19) ?
C19 N5 C29 C34 146.7(2) ?
C19 N5 C29 C30 -34.9(3) ?
C34 C29 C30 C31 -2.9(4) ?
N5 C29 C30 C31 178.7(2) ?
C29 C30 C31 C32 1.1(4) ?
C30 C31 C32 C33 1.5(4) ?
C31 C32 C33 C34 -2.4(4) ?
C30 C29 C34 C33 2.1(3) ?
N5 C29 C34 C33 -179.5(2) ?
C32 C33 C34 C29 0.6(4) ?
C36 N8 C35 N6 1.0(2) ?
N7 N6 C35 N8 -1.5(2) ?
C20 N6 C35 N8 -178.37(19) ?
N6 N7 C36 N8 -0.7(3) ?
C35 N8 C36 N7 -0.2(3) ?
