#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/93/2229323.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_2229323
loop_
_publ_author_name
'Gowda, B. Thimme'
'Foro, Sabine'
'Rodrigues, Vinola Z.'
'Spandana, H. S.'
'Fuess, Hartmut'
_publ_section_title
;
 1,8-Bis(3-chloroanilino)-N,N'-bis(3-chlorophenyl)octane-1,8-diimine
;
_journal_coeditor_code           BQ2276
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o609
_journal_paper_doi               10.1107/S1600536811004612
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C32 H30 Cl4 N4'
_chemical_formula_moiety         'C32 H30 Cl4 N4'
_chemical_formula_sum            'C32 H30 Cl4 N4'
_chemical_formula_weight         612.40
_chemical_name_systematic
;
1,8-Bis(3-chloroanilino)-N,N'-bis(3-chlorophenyl)octane-
1,8-diimine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(3)
_cell_angle_beta                 108.790(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   22.349(3)
_cell_length_b                   13.223(2)
_cell_length_c                   22.644(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      18.28
_cell_measurement_theta_min      4.13
_cell_volume                     6335.1(16)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11300
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.94
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  0.4660
_exptl_absorpt_correction_T_min  0.3651
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1192P)²+8.1108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                3976
_reflns_number_total             5657
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bq2276.cif
_cod_data_source_block           I
_cod_original_cell_volume        6335.1(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229323
_cod_database_fobs_code          2229323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C C1 0.63535(16) 0.8110(3) 0.10493(18) 0.0540(9) Uani d . 1 . .
C C2 0.61041(18) 0.7419(4) 0.0579(2) 0.0638(11) Uani d . 1 . .
H H2 0.6206 0.6737 0.0650 0.077 Uiso calc R 1 . .
C C3 0.57069(19) 0.7723(5) 0.0006(2) 0.0774(14) Uani d . 1 . .
C C4 0.5548(2) 0.8728(5) -0.0114(3) 0.0926(18) Uani d . 1 . .
H H4 0.5283 0.8933 -0.0504 0.111 Uiso calc R 1 . .
C C5 0.5787(2) 0.9407(5) 0.0347(3) 0.0955(19) Uani d . 1 . .
H H5 0.5678 1.0085 0.0272 0.115 Uiso calc R 1 . .
C C6 0.6187(2) 0.9125(4) 0.0929(3) 0.0751(13) Uani d . 1 . .
H H6 0.6344 0.9609 0.1238 0.090 Uiso calc R 1 . .
C C7 0.66481(15) 0.7380(3) 0.20450(18) 0.0492(8) Uani d . 1 . .
C C8 0.77434(16) 0.6888(3) 0.26857(18) 0.0478(8) Uani d . 1 . .
C C9 0.80067(18) 0.6761(3) 0.2217(2) 0.0620(10) Uani d . 1 A .
H H9 0.7756 0.6764 0.1799 0.074 Uiso calc R 1 . .
C C10 0.8655(2) 0.6627(4) 0.2385(3) 0.0802(14) Uani d D 1 . .
C C11 0.9041(2) 0.6637(5) 0.2994(3) 0.0901(17) Uani d . 1 A .
H H11 0.9477 0.6566 0.3095 0.108 Uiso calc R 1 . .
C C12 0.8765(2) 0.6757(4) 0.3453(3) 0.0830(15) Uani d . 1 . .
H H12 0.9015 0.6754 0.3870 0.100 Uiso calc R 1 A .
C C13 0.8120(2) 0.6880(3) 0.3298(2) 0.0657(11) Uani d . 1 A .
H H13 0.7939 0.6958 0.3611 0.079 Uiso calc R 1 . .
C C14 0.59767(18) 0.7315(4) 0.2054(2) 0.0710(13) Uani d . 1 . .
H H14A 0.5928 0.6712 0.2278 0.085 Uiso calc R 1 . .
H H14B 0.5690 0.7264 0.1631 0.085 Uiso calc R 1 . .
C C15 0.5809(3) 0.8240(6) 0.2367(3) 0.117(2) Uani d . 1 . .
H H15A 0.5921 0.8852 0.2190 0.140 Uiso calc R 1 . .
H H15B 0.6038 0.8231 0.2810 0.140 Uiso calc R 1 . .
C C16 0.5112(4) 0.8207(10) 0.2255(3) 0.199(4) Uani d DU 1 . .
H H16A 0.4926 0.8784 0.1996 0.238 Uiso calc R 1 . .
H H16B 0.4949 0.7606 0.2011 0.238 Uiso calc R 1 . .
C C17 0.63312(17) 0.6138(3) 0.38310(17) 0.0518(9) Uani d . 1 . .
C C18 0.6569(2) 0.7033(4) 0.4113(2) 0.0776(14) Uani d . 1 B .
H H18 0.6913 0.7335 0.4038 0.093 Uiso calc R 1 . .
C C19 0.6292(3) 0.7482(4) 0.4511(3) 0.0897(16) Uani d D 1 . .
C C20 0.5771(2) 0.7112(5) 0.4608(2) 0.0844(15) Uani d . 1 B .
H H20 0.5567 0.7467 0.4842 0.101 Uiso calc R 1 . .
C C21 0.5554(3) 0.6213(5) 0.4355(3) 0.0998(19) Uani d . 1 . .
H H21 0.5220 0.5910 0.4449 0.120 Uiso calc R 1 B .
C C22 0.5819(3) 0.5725(4) 0.3954(3) 0.0885(17) Uani d . 1 B .
H H22 0.5649 0.5117 0.3769 0.106 Uiso calc R 1 . .
C C23 0.69546(16) 0.4917(3) 0.35604(16) 0.0447(8) Uani d . 1 . .
C C24 0.68501(19) 0.4508(3) 0.24635(17) 0.0528(9) Uani d . 1 . .
C C25 0.7241(2) 0.4475(3) 0.21015(19) 0.0644(11) Uani d . 1 . .
H H25 0.7677 0.4434 0.2285 0.077 Uiso calc R 1 . .
C C26 0.6968(4) 0.4506(4) 0.1452(2) 0.0906(18) Uani d . 1 . .
C C27 0.6336(4) 0.4577(5) 0.1182(3) 0.104(2) Uani d U 1 . .
H H27 0.6162 0.4606 0.0750 0.125 Uiso calc R 1 . .
C C28 0.5958(3) 0.4607(5) 0.1543(3) 0.110(2) Uani d . 1 . .
H H28 0.5522 0.4660 0.1356 0.132 Uiso calc R 1 . .
C C29 0.6208(2) 0.4560(4) 0.2186(2) 0.0784(13) Uani d . 1 . .
H H29 0.5942 0.4564 0.2429 0.094 Uiso calc R 1 . .
C C30 0.72564(18) 0.4535(3) 0.42161(16) 0.0509(8) Uani d . 1 . .
H H30A 0.7085 0.4913 0.4492 0.061 Uiso calc R 1 . .
H H30B 0.7706 0.4673 0.4342 0.061 Uiso calc R 1 . .
C C31 0.71619(18) 0.3416(3) 0.43018(17) 0.0526(9) Uani d . 1 . .
H H31A 0.7307 0.3034 0.4008 0.063 Uiso calc R 1 . .
H H31B 0.6715 0.3281 0.4211 0.063 Uiso calc R 1 . .
C C32 0.75182(19) 0.3065(3) 0.49619(17) 0.0524(9) Uani d . 1 . .
H H32A 0.7958 0.3263 0.5067 0.063 Uiso calc R 1 . .
H H32B 0.7344 0.3400 0.5251 0.063 Uiso calc R 1 . .
Cl Cl1 0.53949(8) 0.68487(18) -0.05730(8) 0.1244(7) Uani d . 1 . .
Cl Cl2A 0.8972(3) 0.6372(10) 0.1775(3) 0.125(2) Uani d PDU 0.79(2) A 1
Cl Cl2B 0.9069(5) 0.695(2) 0.1895(8) 0.092(6) Uani d PDU 0.21(2) A 2
Cl Cl3 0.74629(14) 0.44327(16) 0.10060(9) 0.1560(10) Uani d . 1 . .
Cl Cl4A 0.6688(3) 0.8514(4) 0.4962(3) 0.123(2) Uani d PDU 0.677(14) B 3
Cl Cl4B 0.6346(7) 0.8849(7) 0.4577(9) 0.154(4) Uani d PDU 0.323(14) B 4
N N1 0.68110(12) 0.7822(2) 0.16139(14) 0.0510(7) Uani d . 1 . .
N N2 0.70837(13) 0.6998(2) 0.25587(14) 0.0508(7) Uani d D 1 . .
H H2A 0.6941 0.6794 0.2848 0.061 Uiso calc RD 1 . .
N N3 0.65826(15) 0.5678(2) 0.33991(14) 0.0522(7) Uani d . 1 . .
N N4 0.71358(15) 0.4416(2) 0.31194(13) 0.0519(7) Uani d D 1 . .
H H4A 0.7451 0.4009 0.3250 0.062 Uiso calc RD 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C2 C1 C6 . . 118.1(4) ?
C2 C1 N1 . . 121.1(4) ?
C6 C1 N1 . . 120.5(4) ?
C3 C2 C1 . . 120.8(5) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C2 C3 C4 . . 121.0(5) ?
C2 C3 Cl1 . . 120.2(5) ?
C4 C3 Cl1 . . 118.8(4) ?
C5 C4 C3 . . 118.3(5) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
C4 C5 C6 . . 122.0(5) ?
C4 C5 H5 . . 119.0 ?
C6 C5 H5 . . 119.0 ?
C5 C6 C1 . . 119.7(5) ?
C5 C6 H6 . . 120.1 ?
C1 C6 H6 . . 120.1 ?
N1 C7 N2 . . 121.4(3) ?
N1 C7 C14 . . 124.2(3) ?
N2 C7 C14 . . 114.2(3) ?
C13 C8 C9 . . 120.1(3) ?
C13 C8 N2 . . 117.8(3) ?
C9 C8 N2 . . 122.0(3) ?
C8 C9 C10 . . 118.1(4) ?
C8 C9 H9 . . 121.0 ?
C10 C9 H9 . . 121.0 ?
C11 C10 C9 . . 122.7(5) ?
C11 C10 Cl2B . . 110.7(7) ?
C9 C10 Cl2B . . 121.7(5) ?
C11 C10 Cl2A . . 120.3(4) ?
C9 C10 Cl2A . . 116.9(5) ?
C10 C11 C12 . . 118.0(4) ?
C10 C11 H11 . . 121.0 ?
C12 C11 H11 . . 121.0 ?
C13 C12 C11 . . 120.5(5) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C8 C13 C12 . . 120.7(4) ?
C8 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C7 C14 C15 . . 110.9(4) ?
C7 C14 H14A . . 109.5 ?
C15 C14 H14A . . 109.5 ?
C7 C14 H14B . . 109.5 ?
C15 C14 H14B . . 109.5 ?
H14A C14 H14B . . 108.1 ?
C14 C15 C16 . . 107.3(7) ?
C14 C15 H15A . . 110.3 ?
C16 C15 H15A . . 110.3 ?
C14 C15 H15B . . 110.3 ?
C16 C15 H15B . . 110.3 ?
H15A C15 H15B . . 108.5 ?
C16 C16 C15 2_655 . 120.0(11) ?
C16 C16 H16A 2_655 . 107.3 ?
C15 C16 H16A . . 107.3 ?
C16 C16 H16B 2_655 . 107.3 ?
C15 C16 H16B . . 107.3 ?
H16A C16 H16B . . 106.9 ?
C18 C17 C22 . . 118.2(4) ?
C18 C17 N3 . . 120.9(4) ?
C22 C17 N3 . . 120.8(4) ?
C17 C18 C19 . . 119.2(4) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
C20 C19 C18 . . 122.9(5) ?
C20 C19 Cl4A . . 119.2(4) ?
C18 C19 Cl4A . . 117.6(4) ?
C20 C19 Cl4B . . 112.8(5) ?
C18 C19 Cl4B . . 116.7(5) ?
C21 C20 C19 . . 117.8(5) ?
C21 C20 H20 . . 121.1 ?
C19 C20 H20 . . 121.1 ?
C20 C21 C22 . . 121.3(5) ?
C20 C21 H21 . . 119.4 ?
C22 C21 H21 . . 119.4 ?
C17 C22 C21 . . 120.3(5) ?
C17 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
N3 C23 N4 . . 119.4(3) ?
N3 C23 C30 . . 126.0(3) ?
N4 C23 C30 . . 114.5(3) ?
C29 C24 C25 . . 120.0(4) ?
C29 C24 N4 . . 122.3(4) ?
C25 C24 N4 . . 117.5(4) ?
C24 C25 C26 . . 118.6(5) ?
C24 C25 H25 . . 120.7 ?
C26 C25 H25 . . 120.7 ?
C27 C26 C25 . . 121.1(5) ?
C27 C26 Cl3 . . 120.9(5) ?
C25 C26 Cl3 . . 117.9(5) ?
C26 C27 C28 . . 119.7(5) ?
C26 C27 H27 . . 120.2 ?
C28 C27 H27 . . 120.2 ?
C27 C28 C29 . . 121.0(6) ?
C27 C28 H28 . . 119.5 ?
C29 C28 H28 . . 119.5 ?
C24 C29 C28 . . 119.5(6) ?
C24 C29 H29 . . 120.2 ?
C28 C29 H29 . . 120.2 ?
C23 C30 C31 . . 114.6(3) ?
C23 C30 H30A . . 108.6 ?
C31 C30 H30A . . 108.6 ?
C23 C30 H30B . . 108.6 ?
C31 C30 H30B . . 108.6 ?
H30A C30 H30B . . 107.6 ?
C30 C31 C32 . . 111.9(3) ?
C30 C31 H31A . . 109.2 ?
C32 C31 H31A . . 109.2 ?
C30 C31 H31B . . 109.2 ?
C32 C31 H31B . . 109.2 ?
H31A C31 H31B . . 107.9 ?
C32 C32 C31 7_656 . 112.6(4) ?
C32 C32 H32A 7_656 . 109.1 ?
C31 C32 H32A . . 109.1 ?
C32 C32 H32B 7_656 . 109.1 ?
C31 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.8 ?
C7 N1 C1 . . 120.8(3) ?
C7 N2 C8 . . 128.9(3) ?
C7 N2 H2A . . 115.6 ?
C8 N2 H2A . . 115.6 ?
C23 N3 C17 . . 120.5(3) ?
C23 N4 C24 . . 125.8(3) ?
C23 N4 H4A . . 117.1 ?
C24 N4 H4A . . 117.1 ?
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
C1 C2 . 1.378(6) ?
C1 C6 . 1.395(6) ?
C1 N1 . 1.409(5) ?
C2 C3 . 1.375(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.380(8) ?
C3 Cl1 . 1.718(6) ?
C4 C5 . 1.351(9) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.384(7) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 N1 . 1.287(5) ?
C7 N2 . 1.351(5) ?
C7 C14 . 1.510(5) ?
C8 C13 . 1.370(6) ?
C8 C9 . 1.381(6) ?
C8 N2 . 1.416(4) ?
C9 C10 . 1.386(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.371(8) ?
C10 Cl2B . 1.712(10) ?
C10 Cl2A . 1.777(7) ?
C11 C12 . 1.378(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.379(6) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.518(8) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.498(10) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C16 2_655 1.355(9) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.368(6) ?
C17 C22 . 1.375(6) ?
C17 N3 . 1.413(5) ?
C18 C19 . 1.383(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.344(7) ?
C19 Cl4A . 1.763(6) ?
C19 Cl4B . 1.815(10) ?
C20 C21 . 1.340(8) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.391(7) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 N3 . 1.281(5) ?
C23 N4 . 1.364(4) ?
C23 C30 . 1.506(5) ?
C24 C29 . 1.371(6) ?
C24 C25 . 1.377(6) ?
C24 N4 . 1.420(5) ?
C25 C26 . 1.399(7) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.348(9) ?
C26 Cl3 . 1.725(6) ?
C27 C28 . 1.353(10) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.383(8) ?
C28 H28 . 0.9300 ?
C29 H29 . 0.9300 ?
C30 C31 . 1.516(5) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.522(5) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 C32 7_656 1.509(8) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
N2 H2A . 0.8600 ?
N4 H4A . 0.8600 ?
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 H2A N3 . 0.86 2.24 3.049(4) 157
N4 H4A N1 4_645 0.86 2.23 3.072(4) 168
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
C6 C1 C2 C3 . . . . 0.6(6) ?
N1 C1 C2 C3 . . . . -173.3(3) ?
C1 C2 C3 C4 . . . . 0.1(6) ?
C1 C2 C3 Cl1 . . . . -179.4(3) ?
C2 C3 C4 C5 . . . . -0.8(7) ?
Cl1 C3 C4 C5 . . . . 178.8(4) ?
C3 C4 C5 C6 . . . . 0.7(8) ?
C4 C5 C6 C1 . . . . 0.0(8) ?
C2 C1 C6 C5 . . . . -0.6(6) ?
N1 C1 C6 C5 . . . . 173.3(4) ?
C13 C8 C9 C10 . . . . -0.1(6) ?
N2 C8 C9 C10 . . . . -178.0(4) ?
C8 C9 C10 C11 . . . . -1.3(8) ?
C8 C9 C10 Cl2B . . . . -154.1(14) ?
C8 C9 C10 Cl2A . . . . 175.5(6) ?
C9 C10 C11 C12 . . . . 1.9(9) ?
Cl2B C10 C11 C12 . . . . 157.4(13) ?
Cl2A C10 C11 C12 . . . . -174.8(7) ?
C10 C11 C12 C13 . . . . -1.1(9) ?
C9 C8 C13 C12 . . . . 0.7(7) ?
N2 C8 C13 C12 . . . . 178.8(4) ?
C11 C12 C13 C8 . . . . -0.1(8) ?
N1 C7 C14 C15 . . . . -87.0(6) ?
N2 C7 C14 C15 . . . . 88.0(5) ?
C7 C14 C15 C16 . . . . 170.0(5) ?
C14 C15 C16 C16 . . . 2_655 122.4(4) ?
C22 C17 C18 C19 . . . . 0.4(8) ?
N3 C17 C18 C19 . . . . 177.1(5) ?
C17 C18 C19 C20 . . . . -4.2(9) ?
C17 C18 C19 Cl4A . . . . 169.8(5) ?
C17 C18 C19 Cl4B . . . . -151.6(8) ?
C18 C19 C20 C21 . . . . 7.1(10) ?
Cl4A C19 C20 C21 . . . . -166.8(6) ?
Cl4B C19 C20 C21 . . . . 155.6(9) ?
C19 C20 C21 C22 . . . . -6.4(10) ?
C18 C17 C22 C21 . . . . 0.1(8) ?
N3 C17 C22 C21 . . . . -176.5(5) ?
C20 C21 C22 C17 . . . . 3.0(10) ?
C29 C24 C25 C26 . . . . 0.6(6) ?
N4 C24 C25 C26 . . . . 176.4(4) ?
C24 C25 C26 C27 . . . . 0.7(7) ?
C24 C25 C26 Cl3 . . . . -178.5(3) ?
C25 C26 C27 C28 . . . . -0.9(9) ?
Cl3 C26 C27 C28 . . . . 178.3(5) ?
C26 C27 C28 C29 . . . . -0.3(10) ?
C25 C24 C29 C28 . . . . -1.7(8) ?
N4 C24 C29 C28 . . . . -177.3(5) ?
C27 C28 C29 C24 . . . . 1.6(10) ?
N3 C23 C30 C31 . . . . 128.1(4) ?
N4 C23 C30 C31 . . . . -55.7(4) ?
C23 C30 C31 C32 . . . . 175.8(3) ?
C30 C31 C32 C32 . . . 7_656 -174.4(4) ?
N2 C7 N1 C1 . . . . 172.6(4) ?
C14 C7 N1 C1 . . . . -12.8(6) ?
C2 C1 N1 C7 . . . . -80.4(5) ?
C6 C1 N1 C7 . . . . 105.8(5) ?
N1 C7 N2 C8 . . . . -8.7(6) ?
C14 C7 N2 C8 . . . . 176.2(4) ?
C13 C8 N2 C7 . . . . 153.9(4) ?
C9 C8 N2 C7 . . . . -28.1(6) ?
N4 C23 N3 C17 . . . . 172.8(3) ?
C30 C23 N3 C17 . . . . -11.2(6) ?
C18 C17 N3 C23 . . . . 103.0(5) ?
C22 C17 N3 C23 . . . . -80.4(6) ?
N3 C23 N4 C24 . . . . -14.6(6) ?
C30 C23 N4 C24 . . . . 169.0(3) ?
C29 C24 N4 C23 . . . . -41.1(6) ?
C25 C24 N4 C23 . . . . 143.1(4) ?
