#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/91/2229116.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_2229116
loop_
_publ_author_name
'Ikmal Hisham, Nurul Azimah'
'Suleiman Gwaram, Nura'
'Khaledi, Hamid'
'Mohd Ali, Hapipah'
_publ_section_title
;
 Dichlorido{N,N-dimethyl-N'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ³N,N',N''}manganese(II)
;
_journal_coeditor_code           IS2666
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m229
_journal_paper_doi               10.1107/S1600536811002030
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Cl2 (C11 H17 N3)]'
_chemical_formula_moiety         'C11 H17 Cl2 Mn N3'
_chemical_formula_sum            'C11 H17 Cl2 Mn N3'
_chemical_formula_weight         317.12
_chemical_name_systematic
;
Dichlorido{N,N-dimethyl-N'-[1-(2-
pyridyl)ethylidene]ethane-1,2-diamine-
κ³N,N',N"}manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 124.592(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6157(8)
_cell_length_b                   9.9269(4)
_cell_length_c                   20.4710(8)
_cell_measurement_reflns_used    7274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.38
_cell_volume                     2946.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26611
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.7984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.6990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                5326
_reflns_number_total             6426
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2666.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229116
_cod_database_fobs_code          2229116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mn Mn1 1.124031(16) 0.97384(3) 0.858429(14) 0.01582(7) Uani d . 1 . .
Cl Cl1 1.23612(3) 0.80041(5) 0.91747(2) 0.02316(10) Uani d . 1 . .
Cl Cl2 1.15773(3) 1.20051(5) 0.90329(2) 0.02196(10) Uani d . 1 . .
N N1 1.04215(9) 0.90231(15) 0.90492(8) 0.0168(3) Uani d . 1 . .
N N2 0.97678(9) 0.99030(14) 0.76157(8) 0.0160(3) Uani d . 1 . .
N N3 1.12012(10) 0.99132(15) 0.74495(9) 0.0197(3) Uani d . 1 . .
C C1 1.07802(12) 0.85447(19) 0.97795(10) 0.0216(4) Uani d . 1 . .
H H1 1.1430 0.8435 1.0125 0.026 Uiso calc R 1 . .
C C2 1.02463(13) 0.8203(2) 1.00538(10) 0.0242(4) Uani d . 1 . .
H H2 1.0526 0.7877 1.0579 0.029 Uiso calc R 1 . .
C C3 0.93044(12) 0.83419(19) 0.95525(10) 0.0234(4) Uani d . 1 . .
H H3 0.8922 0.8111 0.9726 0.028 Uiso calc R 1 . .
C C4 0.89186(12) 0.88283(19) 0.87851(10) 0.0200(4) Uani d . 1 . .
H H4 0.8270 0.8929 0.8427 0.024 Uiso calc R 1 . .
C C5 0.94953(11) 0.91610(18) 0.85543(9) 0.0156(3) Uani d . 1 . .
C C6 0.91493(11) 0.96556(17) 0.77415(9) 0.0153(3) Uani d . 1 . .
C C7 0.81348(11) 0.98027(19) 0.71441(10) 0.0213(4) Uani d . 1 . .
H H7A 0.8021 1.0261 0.6672 0.032 Uiso calc R 1 . .
H H7B 0.7871 1.0334 0.7373 0.032 Uiso calc R 1 . .
H H7C 0.7847 0.8910 0.6995 0.032 Uiso calc R 1 . .
C C8 0.95400(11) 1.03545(19) 0.68423(10) 0.0188(4) Uani d . 1 . .
H H8A 0.9082 1.1093 0.6636 0.023 Uiso calc R 1 . .
H H8B 0.9274 0.9602 0.6457 0.023 Uiso calc R 1 . .
C C9 1.04255(12) 1.08444(19) 0.69561(10) 0.0199(4) Uani d . 1 . .
H H9A 1.0325 1.0940 0.6431 0.024 Uiso calc R 1 . .
H H9B 1.0585 1.1743 0.7211 0.024 Uiso calc R 1 . .
C C10 1.20578(13) 1.0510(2) 0.76109(12) 0.0322(5) Uani d . 1 . .
H H10A 1.1994 1.0662 0.7109 0.048 Uiso calc R 1 . .
H H10B 1.2574 0.9895 0.7944 0.048 Uiso calc R 1 . .
H H10C 1.2175 1.1371 0.7888 0.048 Uiso calc R 1 . .
C C11 1.10379(13) 0.8605(2) 0.70528(11) 0.0289(4) Uani d . 1 . .
H H11A 1.0482 0.8191 0.6965 0.043 Uiso calc R 1 . .
H H11B 1.1568 0.8013 0.7387 0.043 Uiso calc R 1 . .
H H11C 1.0955 0.8740 0.6542 0.043 Uiso calc R 1 . .
Mn Mn2 0.399031(16) 0.52217(3) 0.750325(14) 0.01472(7) Uani d . 1 . .
Cl Cl3 0.27334(3) 0.67387(4) 0.68459(2) 0.01975(9) Uani d . 1 . .
Cl Cl4 0.35006(3) 0.30314(4) 0.75588(2) 0.01934(9) Uani d . 1 . .
N N4 0.46738(9) 0.59908(15) 0.87463(8) 0.0169(3) Uani d . 1 . .
N N5 0.55015(9) 0.51120(14) 0.80993(8) 0.0169(3) Uani d . 1 . .
N N6 0.41710(9) 0.49145(14) 0.65054(8) 0.0168(3) Uani d . 1 . .
C C12 0.42304(12) 0.65017(19) 0.90427(10) 0.0207(4) Uani d . 1 . .
H H12 0.3578 0.6583 0.8703 0.025 Uiso calc R 1 . .
C C13 0.46790(13) 0.6921(2) 0.98259(10) 0.0257(4) Uani d . 1 . .
H H13 0.4340 0.7269 1.0020 0.031 Uiso calc R 1 . .
C C14 0.56266(13) 0.6821(2) 1.03155(10) 0.0272(4) Uani d . 1 . .
H H14 0.5952 0.7099 1.0854 0.033 Uiso calc R 1 . .
C C15 0.60977(12) 0.6307(2) 1.00105(10) 0.0238(4) Uani d . 1 . .
H H15 0.6751 0.6240 1.0337 0.029 Uiso calc R 1 . .
C C16 0.56054(11) 0.58944(18) 0.92261(10) 0.0178(4) Uani d . 1 . .
C C17 0.60500(11) 0.53567(18) 0.88397(10) 0.0182(4) Uani d . 1 . .
C C18 0.70730(12) 0.5158(2) 0.93333(11) 0.0286(4) Uani d . 1 . .
H H18A 0.7239 0.4444 0.9723 0.043 Uiso calc R 1 . .
H H18B 0.7378 0.5999 0.9610 0.043 Uiso calc R 1 . .
H H18C 0.7272 0.4901 0.8990 0.043 Uiso calc R 1 . .
C C19 0.58162(11) 0.46412(18) 0.76133(10) 0.0190(4) Uani d . 1 . .
H H19A 0.6300 0.3947 0.7904 0.023 Uiso calc R 1 . .
H H19B 0.6079 0.5401 0.7490 0.023 Uiso calc R 1 . .
C C20 0.49955(11) 0.40536(19) 0.68527(10) 0.0198(4) Uani d . 1 . .
H H20A 0.5155 0.3942 0.6464 0.024 Uiso calc R 1 . .
H H20B 0.4855 0.3151 0.6964 0.024 Uiso calc R 1 . .
C C21 0.33693(12) 0.4222(2) 0.58233(10) 0.0240(4) Uani d . 1 . .
H H21A 0.2820 0.4788 0.5603 0.036 Uiso calc R 1 . .
H H21B 0.3270 0.3361 0.5998 0.036 Uiso calc R 1 . .
H H21C 0.3485 0.4059 0.5415 0.036 Uiso calc R 1 . .
C C22 0.43085(12) 0.62049(19) 0.62313(10) 0.0235(4) Uani d . 1 . .
H H22A 0.4458 0.6033 0.5845 0.035 Uiso calc R 1 . .
H H22B 0.4817 0.6699 0.6685 0.035 Uiso calc R 1 . .
H H22C 0.3743 0.6742 0.5982 0.035 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
N2 Mn1 N1 . . 72.15(5) ?
N2 Mn1 N3 . . 74.89(5) ?
N1 Mn1 N3 . . 142.78(5) ?
N2 Mn1 Cl1 . . 136.71(4) ?
N1 Mn1 Cl1 . . 95.96(4) ?
N3 Mn1 Cl1 . . 96.25(4) ?
N2 Mn1 Cl2 . . 100.72(4) ?
N1 Mn1 Cl2 . . 102.43(4) ?
N3 Mn1 Cl2 . . 100.22(4) ?
Cl1 Mn1 Cl2 . . 122.565(18) ?
C1 N1 C5 . . 118.48(14) ?
C1 N1 Mn1 . . 125.20(11) ?
C5 N1 Mn1 . . 116.24(11) ?
C6 N2 C8 . . 122.33(14) ?
C6 N2 Mn1 . . 120.52(11) ?
C8 N2 Mn1 . . 117.11(10) ?
C11 N3 C10 . . 109.47(15) ?
C11 N3 C9 . . 111.13(14) ?
C10 N3 C9 . . 109.52(14) ?
C11 N3 Mn1 . . 112.15(11) ?
C10 N3 Mn1 . . 111.44(11) ?
C9 N3 Mn1 . . 102.98(10) ?
N1 C1 C2 . . 122.84(16) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 118.86(16) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 118.98(16) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C5 C4 C3 . . 118.98(15) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
N1 C5 C4 . . 121.86(15) ?
N1 C5 C6 . . 115.07(14) ?
C4 C5 C6 . . 123.05(14) ?
N2 C6 C7 . . 125.25(15) ?
N2 C6 C5 . . 115.62(14) ?
C7 C6 C5 . . 119.12(14) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N2 C8 C9 . . 107.72(13) ?
N2 C8 H8A . . 110.2 ?
C9 C8 H8A . . 110.2 ?
N2 C8 H8B . . 110.2 ?
C9 C8 H8B . . 110.2 ?
H8A C8 H8B . . 108.5 ?
N3 C9 C8 . . 112.06(14) ?
N3 C9 H9A . . 109.2 ?
C8 C9 H9A . . 109.2 ?
N3 C9 H9B . . 109.2 ?
C8 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
N3 C10 H10A . . 109.5 ?
N3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N3 C11 H11A . . 109.5 ?
N3 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N3 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N5 Mn2 N4 . . 71.84(5) ?
N5 Mn2 N6 . . 75.47(5) ?
N4 Mn2 N6 . . 144.23(5) ?
N5 Mn2 Cl4 . . 106.59(4) ?
N4 Mn2 Cl4 . . 103.53(4) ?
N6 Mn2 Cl4 . . 99.31(4) ?
N5 Mn2 Cl3 . . 142.11(4) ?
N4 Mn2 Cl3 . . 98.91(4) ?
N6 Mn2 Cl3 . . 97.95(4) ?
Cl4 Mn2 Cl3 . . 111.302(17) ?
C12 N4 C16 . . 118.60(14) ?
C12 N4 Mn2 . . 124.80(11) ?
C16 N4 Mn2 . . 116.58(11) ?
C17 N5 C19 . . 123.01(14) ?
C17 N5 Mn2 . . 120.56(11) ?
C19 N5 Mn2 . . 116.24(10) ?
C22 N6 C20 . . 110.98(13) ?
C22 N6 C21 . . 108.69(13) ?
C20 N6 C21 . . 109.77(14) ?
C22 N6 Mn2 . . 111.41(10) ?
C20 N6 Mn2 . . 104.36(9) ?
C21 N6 Mn2 . . 111.59(10) ?
N4 C12 C13 . . 122.92(16) ?
N4 C12 H12 . . 118.5 ?
C13 C12 H12 . . 118.5 ?
C14 C13 C12 . . 118.55(17) ?
C14 C13 H13 . . 120.7 ?
C12 C13 H13 . . 120.7 ?
C13 C14 C15 . . 119.07(16) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
C16 C15 C14 . . 119.31(16) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
N4 C16 C15 . . 121.54(16) ?
N4 C16 C17 . . 115.15(14) ?
C15 C16 C17 . . 123.29(15) ?
N5 C17 C16 . . 115.24(14) ?
N5 C17 C18 . . 125.93(16) ?
C16 C17 C18 . . 118.83(15) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N5 C19 C20 . . 108.22(13) ?
N5 C19 H19A . . 110.1 ?
C20 C19 H19A . . 110.1 ?
N5 C19 H19B . . 110.1 ?
C20 C19 H19B . . 110.1 ?
H19A C19 H19B . . 108.4 ?
N6 C20 C19 . . 112.10(14) ?
N6 C20 H20A . . 109.2 ?
C19 C20 H20A . . 109.2 ?
N6 C20 H20B . . 109.2 ?
C19 C20 H20B . . 109.2 ?
H20A C20 H20B . . 107.9 ?
N6 C21 H21A . . 109.5 ?
N6 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N6 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N6 C22 H22A . . 109.5 ?
N6 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N6 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
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
Mn1 N2 . 2.2015(14) ?
Mn1 N1 . 2.2470(14) ?
Mn1 N3 . 2.2911(14) ?
Mn1 Cl1 . 2.3694(5) ?
Mn1 Cl2 . 2.3748(5) ?
N1 C1 . 1.337(2) ?
N1 C5 . 1.353(2) ?
N2 C6 . 1.278(2) ?
N2 C8 . 1.465(2) ?
N3 C11 . 1.471(2) ?
N3 C10 . 1.474(2) ?
N3 C9 . 1.475(2) ?
C1 C2 . 1.384(2) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.375(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.397(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.382(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.493(2) ?
C6 C7 . 1.493(2) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.520(2) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
Mn2 N5 . 2.2134(13) ?
Mn2 N4 . 2.2426(13) ?
Mn2 N6 . 2.2596(14) ?
Mn2 Cl4 . 2.3656(5) ?
Mn2 Cl3 . 2.3659(5) ?
N4 C12 . 1.332(2) ?
N4 C16 . 1.355(2) ?
N5 C17 . 1.275(2) ?
N5 C19 . 1.464(2) ?
N6 C22 . 1.473(2) ?
N6 C20 . 1.474(2) ?
N6 C21 . 1.475(2) ?
C12 C13 . 1.389(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.379(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.388(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.385(2) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.493(2) ?
C17 C18 . 1.497(2) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.516(2) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
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
C4 H4 Cl4 2_656 0.95 2.73 3.6115(18) 155
C7 H7B Cl3 2_656 0.98 2.75 3.7280(18) 175
C14 H14 Cl4 3_667 0.95 2.82 3.7048(18) 156
C19 H19A Cl3 2_646 0.99 2.64 3.5839(18) 159
C19 H19B Cl4 2_656 0.99 2.73 3.6579(19) 156
C22 H22B Cl4 2_656 0.98 2.78 3.6693(19) 151
