#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201978 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/45/2224591.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_2224591
loop_
_publ_author_name
'Guo, Qingliang'
_publ_section_title
;(E)-4-(2-Chlorobenzylideneamino)-3-(2-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione--(E)-1,5-bis(2-chlorobenzylidene)thiocarbonohydrazide--methanol
 (1/1/1)
;
_journal_coeditor_code           CI2984
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o141
_journal_paper_doi               10.1107/S1600536809053203
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H10 Cl2 N4 S, C15 H12 Cl2 N4 S, C2 H6 O'
_chemical_formula_moiety         'C15 H10 Cl2 N4 S, C15 H12 Cl2 N4 S, C2 H6 O'
_chemical_formula_sum            'C32 H28 Cl4 N8 O S2'
_chemical_formula_weight         746.54
_chemical_name_systematic
;
(E)-4-(2-Chlorobenzylideneamino)-3-(2-chlorophenyl)-1H-1,2,4-
triazole-5(4H)-thione--(E)-1,5-bis(2-
chlorobenzylidene)thiocarbonohydrazide--methanol (1/1/1)
;
_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                94.6780(10)
_cell_angle_beta                 92.0830(10)
_cell_angle_gamma                99.8510(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7086(6)
_cell_length_b                   10.9999(9)
_cell_length_c                   20.9827(16)
_cell_measurement_reflns_used    1667
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.543
_cell_measurement_theta_min      2.200
_cell_volume                     1744.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9324
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+0.4564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3724
_reflns_number_total             6154
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2984.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_database_code               2224591
_cod_database_fobs_code          2224591
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 0.25610(13) 1.26698(8) 0.43362(4) 0.0574(3) Uani d . 1 . .
S S2 0.40630(12) 0.14705(9) 0.24096(4) 0.0614(3) Uani d . 1 . .
Cl Cl1 0.15231(15) 0.94451(10) 0.71997(4) 0.0836(3) Uani d . 1 . .
Cl Cl2 0.48468(13) 0.77336(9) 0.21104(4) 0.0738(3) Uani d . 1 . .
Cl Cl3 0.21316(12) 0.52305(8) 0.10925(5) 0.0689(3) Uani d . 1 . .
Cl Cl4 0.22413(15) -0.15631(9) 0.07317(5) 0.0861(3) Uani d . 1 . .
O O1 0.1682(4) 0.7954(3) 0.52080(14) 0.0837(8) Uani d . 1 . .
H H1 0.0608 0.7901 0.5211 0.126 Uiso calc R 1 . .
N N1 0.1820(3) 1.1229(2) 0.54344(12) 0.0487(7) Uani d . 1 . .
N N2 0.2441(3) 1.0597(2) 0.49247(11) 0.0472(7) Uani d . 1 . .
H H2 0.2608 0.9847 0.4944 0.057 Uiso calc R 1 . .
N N3 0.3341(3) 1.0539(2) 0.39024(11) 0.0506(7) Uani d . 1 . .
H H3 0.3534 1.0877 0.3550 0.061 Uiso calc R 1 . .
N N4 0.3618(3) 0.9349(2) 0.39441(11) 0.0468(6) Uani d . 1 . .
N N5 0.0553(4) 0.3611(2) 0.26242(12) 0.0529(7) Uani d . 1 . .
N N6 0.1796(3) 0.2949(2) 0.28209(11) 0.0542(7) Uani d . 1 . .
H H6 0.2121 0.2943 0.3217 0.065 Uiso calc R 1 . .
N N7 0.1565(3) 0.2589(2) 0.18135(11) 0.0459(6) Uani d . 1 . .
N N8 0.1743(3) 0.2251(2) 0.11665(11) 0.0463(6) Uani d . 1 . .
C C1 0.0902(4) 1.0862(3) 0.70951(15) 0.0566(9) Uani d . 1 . .
C C2 0.1044(4) 1.1357(3) 0.65067(14) 0.0463(8) Uani d . 1 . .
C C3 0.0605(4) 1.2523(3) 0.64682(16) 0.0607(9) Uani d . 1 . .
H H3A 0.0690 1.2880 0.6081 0.073 Uiso calc R 1 . .
C C4 0.0045(5) 1.3162(4) 0.6992(2) 0.0762(11) Uani d . 1 . .
H H4 -0.0224 1.3948 0.6960 0.091 Uiso calc R 1 . .
C C5 -0.0114(5) 1.2632(5) 0.7562(2) 0.0841(13) Uani d . 1 . .
H H5 -0.0512 1.3057 0.7913 0.101 Uiso calc R 1 . .
C C6 0.0306(5) 1.1495(4) 0.76173(17) 0.0767(12) Uani d . 1 . .
H H6A 0.0192 1.1141 0.8005 0.092 Uiso calc R 1 . .
C C7 0.1671(4) 1.0702(3) 0.59493(14) 0.0480(8) Uani d . 1 . .
H H7 0.1953 0.9918 0.5973 0.058 Uiso calc R 1 . .
C C8 0.2777(4) 1.1187(3) 0.43966(14) 0.0434(7) Uani d . 1 . .
C C9 0.4020(4) 0.8808(3) 0.34211(15) 0.0499(8) Uani d . 1 . .
H H9 0.4075 0.9231 0.3054 0.060 Uiso calc R 1 . .
C C10 0.4389(4) 0.7564(3) 0.33816(14) 0.0455(8) Uani d . 1 . .
C C11 0.4785(4) 0.6972(3) 0.28059(15) 0.0515(8) Uani d . 1 . .
C C12 0.5155(5) 0.5792(3) 0.27706(19) 0.0674(10) Uani d . 1 . .
H H12 0.5434 0.5420 0.2383 0.081 Uiso calc R 1 . .
C C13 0.5112(5) 0.5166(4) 0.3307(2) 0.0785(12) Uani d . 1 . .
H H13 0.5351 0.4364 0.3283 0.094 Uiso calc R 1 . .
C C14 0.4719(5) 0.5714(3) 0.3881(2) 0.0758(11) Uani d . 1 . .
H H14 0.4688 0.5284 0.4245 0.091 Uiso calc R 1 . .
C C15 0.4369(4) 0.6898(3) 0.39182(16) 0.0596(9) Uani d . 1 . .
H H15 0.4114 0.7265 0.4311 0.072 Uiso calc R 1 . .
C C16 -0.0109(4) 0.4711(3) 0.11266(15) 0.0498(8) Uani d . 1 . .
C C17 -0.0726(4) 0.3890(3) 0.15659(14) 0.0444(8) Uani d . 1 . .
C C18 -0.2529(5) 0.3556(3) 0.16078(16) 0.0599(9) Uani d . 1 . .
H H18 -0.2967 0.3019 0.1907 0.072 Uiso calc R 1 . .
C C19 -0.3681(5) 0.4010(4) 0.12104(19) 0.0719(11) Uani d . 1 . .
H H19 -0.4891 0.3765 0.1235 0.086 Uiso calc R 1 . .
C C20 -0.3039(6) 0.4819(4) 0.07809(18) 0.0759(12) Uani d . 1 . .
H H20 -0.3819 0.5130 0.0516 0.091 Uiso calc R 1 . .
C C21 -0.1245(5) 0.5180(3) 0.07351(16) 0.0667(10) Uani d . 1 . .
H H21 -0.0814 0.5735 0.0443 0.080 Uiso calc R 1 . .
C C22 0.0461(4) 0.3399(3) 0.20069(14) 0.0443(8) Uani d . 1 . .
C C23 0.2465(4) 0.2311(3) 0.23466(14) 0.0460(8) Uani d . 1 . .
C C24 0.2022(4) 0.1161(3) 0.10273(14) 0.0486(8) Uani d . 1 . .
H H24 0.2049 0.0624 0.1346 0.058 Uiso calc R 1 . .
C C25 0.2301(4) 0.0749(3) 0.03672(14) 0.0479(8) Uani d . 1 . .
C C26 0.2425(4) -0.0464(3) 0.01809(15) 0.0561(9) Uani d . 1 . .
C C27 0.2720(5) -0.0836(4) -0.0444(2) 0.0790(12) Uani d . 1 . .
H H27 0.2803 -0.1657 -0.0561 0.095 Uiso calc R 1 . .
C C28 0.2890(6) 0.0012(5) -0.08861(19) 0.0903(14) Uani d . 1 . .
H H28 0.3108 -0.0233 -0.1306 0.108 Uiso calc R 1 . .
C C29 0.2744(6) 0.1223(5) -0.07193(18) 0.0872(13) Uani d . 1 . .
H H29 0.2839 0.1789 -0.1027 0.105 Uiso calc R 1 . .
C C30 0.2458(5) 0.1594(3) -0.00994(15) 0.0651(10) Uani d . 1 . .
H H30 0.2366 0.2415 0.0013 0.078 Uiso calc R 1 . .
C C31 0.1607(8) 0.5962(6) 0.5595(4) 0.192(4) Uani d . 1 . .
H H31A 0.0341 0.5822 0.5574 0.288 Uiso calc R 1 . .
H H31B 0.2023 0.5618 0.5966 0.288 Uiso calc R 1 . .
H H31C 0.2014 0.5572 0.5217 0.288 Uiso calc R 1 . .
C C32 0.2229(7) 0.7192(6) 0.5636(3) 0.137(2) Uani d . 1 . .
H H32A 0.3501 0.7290 0.5621 0.164 Uiso calc R 1 . .
H H32B 0.1986 0.7524 0.6060 0.164 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'
Cl Cl 0.1484 0.1585 '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
C32 O1 H1 . . 109.5 ?
C7 N1 N2 . . 116.9(2) ?
C8 N2 N1 . . 117.8(2) ?
C8 N2 H2 . . 121.1 ?
N1 N2 H2 . . 121.1 ?
C8 N3 N4 . . 121.6(2) ?
C8 N3 H3 . . 119.2 ?
N4 N3 H3 . . 119.2 ?
C9 N4 N3 . . 114.8(2) ?
C22 N5 N6 . . 103.9(2) ?
C23 N6 N5 . . 114.6(2) ?
C23 N6 H6 . . 122.7 ?
N5 N6 H6 . . 122.7 ?
C23 N7 C22 . . 108.6(2) ?
C23 N7 N8 . . 129.7(2) ?
C22 N7 N8 . . 121.5(2) ?
C24 N8 N7 . . 116.3(2) ?
C6 C1 C2 . . 121.3(3) ?
C6 C1 Cl1 . . 118.1(3) ?
C2 C1 Cl1 . . 120.6(2) ?
C3 C2 C1 . . 117.3(3) ?
C3 C2 C7 . . 120.6(3) ?
C1 C2 C7 . . 122.1(3) ?
C4 C3 C2 . . 121.3(3) ?
C4 C3 H3A . . 119.3 ?
C2 C3 H3A . . 119.3 ?
C5 C4 C3 . . 119.6(4) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C6 C5 C4 . . 120.6(4) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C1 . . 119.8(4) ?
C5 C6 H6A . . 120.1 ?
C1 C6 H6A . . 120.1 ?
N1 C7 C2 . . 118.5(3) ?
N1 C7 H7 . . 120.8 ?
C2 C7 H7 . . 120.8 ?
N3 C8 N2 . . 116.5(3) ?
N3 C8 S1 . . 119.8(2) ?
N2 C8 S1 . . 123.7(2) ?
N4 C9 C10 . . 122.2(3) ?
N4 C9 H9 . . 118.9 ?
C10 C9 H9 . . 118.9 ?
C15 C10 C11 . . 116.9(3) ?
C15 C10 C9 . . 121.4(3) ?
C11 C10 C9 . . 121.7(3) ?
C12 C11 C10 . . 121.6(3) ?
C12 C11 Cl2 . . 118.3(3) ?
C10 C11 Cl2 . . 120.1(2) ?
C13 C12 C11 . . 119.8(3) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C12 C13 C14 . . 120.3(4) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C13 C14 C15 . . 120.0(4) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C14 C15 C10 . . 121.4(3) ?
C14 C15 H15 . . 119.3 ?
C10 C15 H15 . . 119.3 ?
C21 C16 C17 . . 121.3(3) ?
C21 C16 Cl3 . . 118.6(3) ?
C17 C16 Cl3 . . 120.0(2) ?
C16 C17 C18 . . 118.5(3) ?
C16 C17 C22 . . 122.6(3) ?
C18 C17 C22 . . 118.9(3) ?
C19 C18 C17 . . 120.7(3) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C20 C19 C18 . . 119.7(4) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C21 . . 120.8(4) ?
C19 C20 H20 . . 119.6 ?
C21 C20 H20 . . 119.6 ?
C16 C21 C20 . . 119.1(3) ?
C16 C21 H21 . . 120.5 ?
C20 C21 H21 . . 120.5 ?
N5 C22 N7 . . 110.7(3) ?
N5 C22 C17 . . 125.3(3) ?
N7 C22 C17 . . 123.9(3) ?
N6 C23 N7 . . 102.1(2) ?
N6 C23 S2 . . 127.3(2) ?
N7 C23 S2 . . 130.5(2) ?
N8 C24 C25 . . 119.9(3) ?
N8 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C26 C25 C30 . . 118.0(3) ?
C26 C25 C24 . . 122.0(3) ?
C30 C25 C24 . . 120.0(3) ?
C27 C26 C25 . . 121.4(3) ?
C27 C26 Cl4 . . 118.0(3) ?
C25 C26 Cl4 . . 120.6(2) ?
C28 C27 C26 . . 119.3(4) ?
C28 C27 H27 . . 120.3 ?
C26 C27 H27 . . 120.3 ?
C27 C28 C29 . . 120.8(4) ?
C27 C28 H28 . . 119.6 ?
C29 C28 H28 . . 119.6 ?
C30 C29 C28 . . 119.9(4) ?
C30 C29 H29 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C29 C30 C25 . . 120.6(4) ?
C29 C30 H30 . . 119.7 ?
C25 C30 H30 . . 119.7 ?
C32 C31 H31A . . 109.5 ?
C32 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C32 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C31 C32 O1 . . 122.3(6) ?
C31 C32 H32A . . 106.8 ?
O1 C32 H32A . . 106.8 ?
C31 C32 H32B . . 106.8 ?
O1 C32 H32B . . 106.8 ?
H32A C32 H32B . . 106.6 ?
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 C8 . 1.682(3) ?
S2 C23 . 1.669(3) ?
Cl1 C1 . 1.735(4) ?
Cl2 C11 . 1.739(3) ?
Cl3 C16 . 1.730(3) ?
Cl4 C26 . 1.732(3) ?
O1 C32 . 1.380(5) ?
O1 H1 . 0.82 ?
N1 C7 . 1.267(3) ?
N1 N2 . 1.373(3) ?
N2 C8 . 1.341(3) ?
N2 H2 . 0.86 ?
N3 C8 . 1.338(3) ?
N3 N4 . 1.372(3) ?
N3 H3 . 0.86 ?
N4 C9 . 1.279(3) ?
N5 C22 . 1.294(3) ?
N5 N6 . 1.370(3) ?
N6 C23 . 1.340(3) ?
N6 H6 . 0.86 ?
N7 C23 . 1.378(3) ?
N7 C22 . 1.382(3) ?
N7 N8 . 1.396(3) ?
N8 C24 . 1.267(3) ?
C1 C6 . 1.385(4) ?
C1 C2 . 1.389(4) ?
C2 C3 . 1.390(4) ?
C2 C7 . 1.463(4) ?
C3 C4 . 1.379(4) ?
C3 H3A . 0.93 ?
C4 C5 . 1.372(5) ?
C4 H4 . 0.93 ?
C5 C6 . 1.358(5) ?
C5 H5 . 0.93 ?
C6 H6A . 0.93 ?
C7 H7 . 0.93 ?
C9 C10 . 1.441(4) ?
C9 H9 . 0.93 ?
C10 C15 . 1.391(4) ?
C10 C11 . 1.394(4) ?
C11 C12 . 1.373(4) ?
C12 C13 . 1.364(5) ?
C12 H12 . 0.93 ?
C13 C14 . 1.370(5) ?
C13 H13 . 0.93 ?
C14 C15 . 1.371(4) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C21 . 1.371(4) ?
C16 C17 . 1.383(4) ?
C17 C18 . 1.383(4) ?
C17 C22 . 1.474(4) ?
C18 C19 . 1.378(5) ?
C18 H18 . 0.93 ?
C19 C20 . 1.365(5) ?
C19 H19 . 0.93 ?
C20 C21 . 1.381(5) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C24 C25 . 1.457(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.380(4) ?
C25 C30 . 1.398(4) ?
C26 C27 . 1.379(5) ?
C27 C28 . 1.363(5) ?
C27 H27 . 0.93 ?
C28 C29 . 1.374(6) ?
C28 H28 . 0.93 ?
C29 C30 . 1.368(5) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C31 C32 . 1.350(7) ?
C31 H31A . 0.96 ?
C31 H31B . 0.96 ?
C31 H31C . 0.96 ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
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
N2 H2 O1 . 0.86 2.20 2.978(4) 150
N6 H6 S1 1_545 0.86 2.41 3.261(3) 170
N3 H3 S2 1_565 0.86 2.56 3.410(2) 169
O1 H1 S1 2_576 0.82 2.65 3.413(3) 156
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
C7 N1 N2 C8 . . . . -173.4(3) ?
C8 N3 N4 C9 . . . . 174.7(3) ?
C22 N5 N6 C23 . . . . -1.1(4) ?
C23 N7 N8 C24 . . . . 38.7(4) ?
C22 N7 N8 C24 . . . . -147.1(3) ?
C6 C1 C2 C3 . . . . 1.5(5) ?
Cl1 C1 C2 C3 . . . . -176.9(2) ?
C6 C1 C2 C7 . . . . -180.0(3) ?
Cl1 C1 C2 C7 . . . . 1.6(4) ?
C1 C2 C3 C4 . . . . -0.2(5) ?
C7 C2 C3 C4 . . . . -178.8(3) ?
C2 C3 C4 C5 . . . . -1.1(6) ?
C3 C4 C5 C6 . . . . 1.2(6) ?
C4 C5 C6 C1 . . . . 0.1(6) ?
C2 C1 C6 C5 . . . . -1.5(6) ?
Cl1 C1 C6 C5 . . . . 176.9(3) ?
N2 N1 C7 C2 . . . . 178.9(3) ?
C3 C2 C7 N1 . . . . 0.7(5) ?
C1 C2 C7 N1 . . . . -177.7(3) ?
N4 N3 C8 N2 . . . . -2.2(4) ?
N4 N3 C8 S1 . . . . 176.7(2) ?
N1 N2 C8 N3 . . . . -178.5(3) ?
N1 N2 C8 S1 . . . . 2.6(4) ?
N3 N4 C9 C10 . . . . 178.8(3) ?
N4 C9 C10 C15 . . . . -1.7(5) ?
N4 C9 C10 C11 . . . . 178.5(3) ?
C15 C10 C11 C12 . . . . -0.6(5) ?
C9 C10 C11 C12 . . . . 179.3(3) ?
C15 C10 C11 Cl2 . . . . -179.8(2) ?
C9 C10 C11 Cl2 . . . . 0.1(4) ?
C10 C11 C12 C13 . . . . 1.0(5) ?
Cl2 C11 C12 C13 . . . . -179.8(3) ?
C11 C12 C13 C14 . . . . -0.6(6) ?
C12 C13 C14 C15 . . . . -0.1(6) ?
C13 C14 C15 C10 . . . . 0.6(6) ?
C11 C10 C15 C14 . . . . -0.2(5) ?
C9 C10 C15 C14 . . . . 179.9(3) ?
C21 C16 C17 C18 . . . . -0.5(5) ?
Cl3 C16 C17 C18 . . . . 175.9(2) ?
C21 C16 C17 C22 . . . . -178.1(3) ?
Cl3 C16 C17 C22 . . . . -1.6(4) ?
C16 C17 C18 C19 . . . . 1.4(5) ?
C22 C17 C18 C19 . . . . 179.0(3) ?
C17 C18 C19 C20 . . . . -1.4(5) ?
C18 C19 C20 C21 . . . . 0.6(6) ?
C17 C16 C21 C20 . . . . -0.3(5) ?
Cl3 C16 C21 C20 . . . . -176.8(3) ?
C19 C20 C21 C16 . . . . 0.3(6) ?
N6 N5 C22 N7 . . . . 2.1(3) ?
N6 N5 C22 C17 . . . . 178.9(3) ?
C23 N7 C22 N5 . . . . -2.5(4) ?
N8 N7 C22 N5 . . . . -177.7(3) ?
C23 N7 C22 C17 . . . . -179.3(3) ?
N8 N7 C22 C17 . . . . 5.5(4) ?
C16 C17 C22 N5 . . . . 115.1(4) ?
C18 C17 C22 N5 . . . . -62.5(4) ?
C16 C17 C22 N7 . . . . -68.6(4) ?
C18 C17 C22 N7 . . . . 113.9(3) ?
N5 N6 C23 N7 . . . . -0.4(3) ?
N5 N6 C23 S2 . . . . 176.6(2) ?
C22 N7 C23 N6 . . . . 1.6(3) ?
N8 N7 C23 N6 . . . . 176.4(3) ?
C22 N7 C23 S2 . . . . -175.2(3) ?
N8 N7 C23 S2 . . . . -0.5(5) ?
N7 N8 C24 C25 . . . . -177.3(3) ?
N8 C24 C25 C26 . . . . -173.1(3) ?
N8 C24 C25 C30 . . . . 7.1(5) ?
C30 C25 C26 C27 . . . . 1.0(5) ?
C24 C25 C26 C27 . . . . -178.8(3) ?
C30 C25 C26 Cl4 . . . . -179.9(3) ?
C24 C25 C26 Cl4 . . . . 0.3(4) ?
C25 C26 C27 C28 . . . . -0.2(6) ?
Cl4 C26 C27 C28 . . . . -179.3(3) ?
C26 C27 C28 C29 . . . . -1.0(7) ?
C27 C28 C29 C30 . . . . 1.3(7) ?
C28 C29 C30 C25 . . . . -0.4(6) ?
C26 C25 C30 C29 . . . . -0.7(5) ?
C24 C25 C30 C29 . . . . 179.1(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655968
