#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:54:06 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718449
loop_
_publ_author_name
'Kakoulidou, Chrisoula'
'Hatzidimitriou, Antonios G.'
'Psomas, George'
_publ_section_title
;
 Copper(II) complexes with
 (E)-4-(2-(pyridin-2-ylmethylene)hydrazinyl)quinazoline and
 non-steroidal anti-inflammatory drugs: structure and biological
 evaluation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7115
_journal_page_last               7129
_journal_paper_doi               10.1039/d5dt00435g
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H20 Cl2 Cu1 N6 O2'
_chemical_formula_sum            'C28 H20 Cl2 Cu N6 O2'
_chemical_formula_weight         606.96
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2025-01-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.802(2)
_cell_length_b                   16.079(5)
_cell_length_c                   21.082(7)
_cell_measurement_reflns_used    232
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2644.7(14)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25639
_diffrn_reflns_theta_full        25.374
_diffrn_reflns_theta_max         25.892
_diffrn_reflns_theta_min         1.593
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983), 3004 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.002(17)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0006427
_refine_ls_shift/su_mean         0.0000405
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0869
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0701
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3819
_reflns_number_total             5080
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.83
_oxford_diffrn_Wilson_scale      240.69
_oxford_refine_ls_r_factor_ref   0.0433
_oxford_refine_ls_scale          0.089188(17)
_oxford_reflns_number_all        5059
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d5dt00435g2.cif
_cod_data_source_block           I_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718446--7718449.cif.
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C28 H20 Cl2 Cu1 N6 O2'
_cod_database_code               7718449
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.62102(7) 0.35413(3) 0.42467(3) 0.0329 1.0000 Uani . . . . . .
O1 O 0.7812(4) 0.42654(18) 0.46704(15) 0.0394 1.0000 Uani . . . . . .
O2 O 0.9137(5) 0.4326(2) 0.37436(18) 0.0594 1.0000 Uani . . . . . .
N1 N 0.2225(5) 0.2561(2) 0.55399(16) 0.0295 1.0000 Uani . . . . . .
N2 N 0.4167(4) 0.3479(2) 0.50194(15) 0.0315 1.0000 Uani . . . . . .
N3 N 0.0469(5) 0.3018(2) 0.63784(19) 0.0383 1.0000 Uani . . . . . .
N4 N 0.0130(5) 0.2183(2) 0.63866(18) 0.0363 1.0000 Uani . . . . . .
N5 N -0.0017(5) 0.0588(2) 0.6305(2) 0.0396 1.0000 Uani . . . . . .
N6 N 0.9408(5) 0.6111(2) 0.3336(2) 0.0490 1.0000 Uani . . . . . .
C1 C 0.3429(5) 0.2765(3) 0.5114(2) 0.0292 1.0000 Uani . . . . . .
C2 C 0.3563(6) 0.4135(3) 0.5408(2) 0.0333 1.0000 Uani . . . . . .
C3 C 0.4326(6) 0.4917(3) 0.5360(2) 0.0427 1.0000 Uani . . . . . .
C4 C 0.3705(8) 0.5567(3) 0.5713(3) 0.0504 1.0000 Uani . . . . . .
C5 C 0.2358(8) 0.5455(3) 0.6124(3) 0.0495 1.0000 Uani . . . . . .
C6 C 0.1614(7) 0.4692(3) 0.6193(2) 0.0415 1.0000 Uani . . . . . .
C7 C 0.2238(6) 0.4015(3) 0.5832(2) 0.0325 1.0000 Uani . . . . . .
C8 C 0.1578(5) 0.3181(3) 0.5922(2) 0.0336 1.0000 Uani . . . . . .
C9 C -0.0757(6) 0.1849(3) 0.6821(2) 0.0427 1.0000 Uani . . . . . .
C10 C -0.0947(7) 0.0958(3) 0.6784(2) 0.0437 1.0000 Uani . . . . . .
C11 C -0.1902(7) 0.0482(4) 0.7204(3) 0.0596 1.0000 Uani . . . . . .
C12 C -0.1905(7) -0.0361(4) 0.7148(3) 0.0593 1.0000 Uani . . . . . .
C13 C -0.0969(7) -0.0733(3) 0.6676(3) 0.0558 1.0000 Uani . . . . . .
C14 C -0.0068(6) -0.0236(3) 0.6262(3) 0.0479 1.0000 Uani . . . . . .
C15 C 0.8944(6) 0.4567(2) 0.4304(3) 0.0398 1.0000 Uani . . . . . .
C16 C 0.9937(6) 0.5311(3) 0.4534(2) 0.0425 1.0000 Uani . . . . . .
C17 C 0.8853(7) 0.6074(3) 0.4467(2) 0.0427 1.0000 Uani . . . . . .
C18 C 0.7965(7) 0.6395(4) 0.4983(2) 0.0553 1.0000 Uani . . . . . .
C19 C 0.6910(8) 0.7068(3) 0.4937(3) 0.0642 1.0000 Uani . . . . . .
C20 C 0.6654(7) 0.7431(3) 0.4351(3) 0.0633 1.0000 Uani . . . . . .
C21 C 0.7509(7) 0.7137(3) 0.3824(3) 0.0507 1.0000 Uani . . . . . .
C22 C 0.8573(6) 0.6451(3) 0.3877(2) 0.0432 1.0000 Uani . . . . . .
C23 C 0.9396(6) 0.6494(3) 0.2746(2) 0.0464 1.0000 Uani . . . . . .
C24 C 0.8724(8) 0.6104(3) 0.2212(3) 0.0560 1.0000 Uani . . . . . .
C25 C 0.8713(8) 0.6483(5) 0.1618(2) 0.0684 1.0000 Uani . . . . . .
C26 C 0.9433(8) 0.7248(4) 0.1551(3) 0.0718 1.0000 Uani . . . . . .
C27 C 1.0146(8) 0.7642(4) 0.2045(3) 0.0660 1.0000 Uani . . . . . .
C28 C 1.0154(7) 0.7274(3) 0.2641(3) 0.0539 1.0000 Uani . . . . . .
Cl1 Cl 0.7854(2) 0.51110(11) 0.22936(8) 0.0802 1.0000 Uani . . . . . .
Cl2 Cl 1.1228(3) 0.77629(9) 0.32559(8) 0.0821 1.0000 Uani . . . . . .
H11 H 0.3787 0.2333 0.4865 0.0343 1.0000 Uiso R . . . . .
H31 H 0.5243 0.4988 0.5092 0.0517 1.0000 Uiso R . . . . .
H41 H 0.4251 0.6081 0.5673 0.0611 1.0000 Uiso R . . . . .
H51 H 0.1933 0.5905 0.6347 0.0599 1.0000 Uiso R . . . . .
H61 H 0.0696 0.4617 0.6474 0.0506 1.0000 Uiso R . . . . .
H62 H 0.9599 0.5583 0.3342 0.0599 1.0000 Uiso R . . . . .
H91 H -0.1239 0.2150 0.7170 0.0513 1.0000 Uiso R . . . . .
H111 H -0.2527 0.0738 0.7517 0.0709 1.0000 Uiso R . . . . .
H121 H -0.2542 -0.0684 0.7432 0.0734 1.0000 Uiso R . . . . .
H131 H -0.0953 -0.1304 0.6627 0.0679 1.0000 Uiso R . . . . .
H141 H 0.0531 -0.0489 0.5940 0.0579 1.0000 Uiso R . . . . .
H161 H 1.0183 0.5248 0.4984 0.0515 1.0000 Uiso R . . . . .
H162 H 1.0986 0.5385 0.4306 0.0522 1.0000 Uiso R . . . . .
H181 H 0.8097 0.6134 0.5375 0.0658 1.0000 Uiso R . . . . .
H191 H 0.6367 0.7285 0.5296 0.0768 1.0000 Uiso R . . . . .
H201 H 0.5916 0.7882 0.4314 0.0762 1.0000 Uiso R . . . . .
H211 H 0.7371 0.7396 0.3436 0.0610 1.0000 Uiso R . . . . .
H251 H 0.8233 0.6219 0.1274 0.0820 1.0000 Uiso R . . . . .
H261 H 0.9424 0.7506 0.1156 0.0874 1.0000 Uiso R . . . . .
H271 H 1.0647 0.8154 0.1996 0.0802 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 2_556 Cu1 . N1 2_556 156.65(16) yes
N5 2_556 Cu1 . N4 2_556 79.58(15) yes
N1 2_556 Cu1 . N4 2_556 78.25(15) yes
N5 2_556 Cu1 . O1 . 98.79(15) yes
N1 2_556 Cu1 . O1 . 100.08(14) yes
N4 2_556 Cu1 . O1 . 162.26(15) yes
N5 2_556 Cu1 . N2 . 96.24(14) yes
N1 2_556 Cu1 . N2 . 94.43(13) yes
N4 2_556 Cu1 . N2 . 99.19(15) yes
O1 . Cu1 . N2 . 98.55(14) yes
Cu1 . O1 . C15 . 113.6(3) yes
Cu1 2_456 N1 . C1 . 130.3(3) yes
Cu1 2_456 N1 . C8 . 111.5(3) yes
C1 . N1 . C8 . 118.2(4) yes
Cu1 . N2 . C1 . 117.3(3) yes
Cu1 . N2 . C2 . 127.8(3) yes
C1 . N2 . C2 . 114.9(4) yes
N4 . N3 . C8 . 109.3(4) yes
N3 . N4 . Cu1 2_456 119.4(3) yes
N3 . N4 . C9 . 122.0(4) yes
Cu1 2_456 N4 . C9 . 118.3(3) yes
Cu1 2_456 N5 . C10 . 111.5(3) yes
Cu1 2_456 N5 . C14 . 130.9(4) yes
C10 . N5 . C14 . 117.6(4) yes
C22 . N6 . C23 . 123.0(4) yes
C22 . N6 . H62 . 116.5 no
C23 . N6 . H62 . 116.7 no
N1 . C1 . N2 . 129.0(4) yes
N1 . C1 . H11 . 114.4 no
N2 . C1 . H11 . 116.6 no
N2 . C2 . C3 . 119.1(4) yes
N2 . C2 . C7 . 121.3(4) yes
C3 . C2 . C7 . 119.5(4) yes
C2 . C3 . C4 . 119.7(5) yes
C2 . C3 . H31 . 119.3 no
C4 . C3 . H31 . 121.0 no
C3 . C4 . C5 . 120.9(4) yes
C3 . C4 . H41 . 117.7 no
C5 . C4 . H41 . 121.4 no
C4 . C5 . C6 . 120.6(5) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 119.3(5) yes
C5 . C6 . H61 . 120.4 no
C7 . C6 . H61 . 120.3 no
C6 . C7 . C2 . 119.9(4) yes
C6 . C7 . C8 . 121.4(4) yes
C2 . C7 . C8 . 118.6(4) yes
C7 . C8 . N1 . 117.6(4) yes
C7 . C8 . N3 . 120.7(4) yes
N1 . C8 . N3 . 121.5(4) yes
N4 . C9 . C10 . 116.0(5) yes
N4 . C9 . H91 . 123.7 no
C10 . C9 . H91 . 120.2 no
C9 . C10 . N5 . 114.4(5) yes
C9 . C10 . C11 . 124.6(6) yes
N5 . C10 . C11 . 120.8(5) yes
C10 . C11 . C12 . 119.6(6) yes
C10 . C11 . H111 . 119.9 no
C12 . C11 . H111 . 120.5 no
C11 . C12 . C13 . 119.8(5) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 118.5(5) yes
C12 . C13 . H131 . 121.4 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . N5 . 123.5(5) yes
C13 . C14 . H141 . 118.0 no
N5 . C14 . H141 . 118.5 no
O1 . C15 . O2 . 122.7(4) yes
O1 . C15 . C16 . 117.7(4) yes
O2 . C15 . C16 . 119.2(5) yes
C15 . C16 . C17 . 109.3(4) yes
C15 . C16 . H161 . 109.5 no
C17 . C16 . H161 . 106.7 no
C15 . C16 . H162 . 112.2 no
C17 . C16 . H162 . 109.6 no
H161 . C16 . H162 . 109.5 no
C16 . C17 . C18 . 120.9(5) yes
C16 . C17 . C22 . 121.7(4) yes
C18 . C17 . C22 . 117.2(5) yes
C17 . C18 . C19 . 122.7(5) yes
C17 . C18 . H181 . 118.1 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 119.1(5) yes
C18 . C19 . H191 . 120.8 no
C20 . C19 . H191 . 120.1 no
C19 . C20 . C21 . 120.4(5) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 119.9(5) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 120.1 no
N6 . C22 . C17 . 118.3(4) yes
N6 . C22 . C21 . 121.1(4) yes
C17 . C22 . C21 . 120.6(5) yes
N6 . C23 . C24 . 121.9(5) yes
N6 . C23 . C28 . 122.2(5) yes
C24 . C23 . C28 . 115.8(5) yes
C23 . C24 . C25 . 122.1(5) yes
C23 . C24 . Cl1 . 118.7(4) yes
C25 . C24 . Cl1 . 119.1(5) yes
C24 . C25 . C26 . 119.2(6) yes
C24 . C25 . H251 . 120.6 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C27 . 121.1(6) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 119.3 no
C26 . C27 . C28 . 120.3(6) yes
C26 . C27 . H271 . 120.8 no
C28 . C27 . H271 . 118.9 no
C23 . C28 . C27 . 121.4(6) yes
C23 . C28 . Cl2 . 119.4(4) yes
C27 . C28 . Cl2 . 119.1(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N5 2_556 2.056(4) yes
Cu1 . N1 2_556 1.993(3) yes
Cu1 . N4 2_556 1.962(4) yes
Cu1 . O1 . 1.927(3) yes
Cu1 . N2 . 2.281(3) yes
O1 . C15 . 1.270(6) yes
O2 . C15 . 1.252(6) yes
N1 . C1 . 1.340(5) yes
N1 . C8 . 1.377(5) yes
N2 . C1 . 1.299(5) yes
N2 . C2 . 1.417(5) yes
N3 . N4 . 1.368(5) yes
N3 . C8 . 1.321(5) yes
N4 . C9 . 1.267(6) yes
N5 . C10 . 1.378(6) yes
N5 . C14 . 1.329(6) yes
N6 . C22 . 1.421(6) yes
N6 . C23 . 1.389(6) yes
N6 . H62 . 0.862 no
C1 . H11 . 0.915 no
C2 . C3 . 1.395(6) yes
C2 . C7 . 1.380(7) yes
C3 . C4 . 1.371(6) yes
C3 . H31 . 0.919 no
C4 . C5 . 1.374(7) yes
C4 . H41 . 0.934 no
C5 . C6 . 1.365(6) yes
C5 . H51 . 0.924 no
C6 . C7 . 1.413(6) yes
C6 . H61 . 0.938 no
C7 . C8 . 1.450(6) yes
C9 . C10 . 1.443(6) yes
C9 . H91 . 0.959 no
C10 . C11 . 1.386(7) yes
C11 . C12 . 1.361(8) yes
C11 . H111 . 0.918 no
C12 . C13 . 1.372(8) yes
C12 . H121 . 0.936 no
C13 . C14 . 1.376(7) yes
C13 . H131 . 0.923 no
C14 . H141 . 0.920 no
C15 . C16 . 1.505(6) yes
C16 . C17 . 1.496(6) yes
C16 . H161 . 0.973 no
C16 . H162 . 0.956 no
C17 . C18 . 1.390(7) yes
C17 . C22 . 1.402(6) yes
C18 . C19 . 1.364(8) yes
C18 . H181 . 0.930 no
C19 . C20 . 1.382(8) yes
C19 . H191 . 0.933 no
C20 . C21 . 1.380(7) yes
C20 . H201 . 0.929 no
C21 . C22 . 1.385(7) yes
C21 . H211 . 0.924 no
C23 . C24 . 1.390(7) yes
C23 . C28 . 1.404(7) yes
C24 . C25 . 1.392(7) yes
C24 . Cl1 . 1.743(6) yes
C25 . C26 . 1.361(9) yes
C25 . H251 . 0.920 no
C26 . C27 . 1.340(8) yes
C26 . H261 . 0.930 no
C27 . C28 . 1.388(8) yes
C27 . H271 . 0.918 no
C28 . Cl2 . 1.732(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 . H31 . O1 . 142 0.92 2.48 3.257(7) yes
N6 . H62 . O2 . 151 0.86 2.22 3.004(7) yes
C27 . H271 . O2 3_755 142 0.92 2.45 3.228(7) yes
