#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006662.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_2006662
loop_
_publ_author_name
'Thangarasu, P.'
'Bern\`es, S.'
'Dur\'an de Baz\'ua, C.'
_publ_section_title
;
Bis[bis(benzimidazol-2-ylmethyl-N^3^)amine-N]nickel(II)
Dichloride
;
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1607
_journal_page_last 1609
_journal_volume 53
_journal_year 1997
_chemical_formula_moiety '[Ni (C16 H15 N5)2] Cl2'
_chemical_formula_sum 'C32 H30 Cl2 N10 Ni'
_chemical_formula_weight 684.27
_chemical_name_systematic
;
?
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_audit_creation_method SHELXL
_cell_angle_alpha 79.790(10)
_cell_angle_beta 79.190(10)
_cell_angle_gamma 73.700(10)
_cell_formula_units_Z 2
_cell_length_a 9.7240(10)
_cell_length_b 11.0550(10)
_cell_length_c 16.361(2)
_cell_measurement_reflns_used 32
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 10.39
_cell_measurement_theta_min 2.53
_cell_volume 1643.6(3)
_computing_cell_refinement XSCANS
_computing_data_collection 'XSCANS (Fait, 1991)'
_computing_data_reduction XSCANS
_computing_molecular_graphics 'SHELXTL-Plus (Sheldrick, 1995)'
_computing_publication_material SHELXTL-Plus
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'Siemens P4'
_diffrn_measurement_method \w
_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 0.0382
_diffrn_reflns_av_sigmaI/netI 0.0920
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -1
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 5519
_diffrn_reflns_theta_max 23.00
_diffrn_reflns_theta_min 2.17
_diffrn_standards_decay_% 6
_diffrn_standards_interval_count 97
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.792
_exptl_absorpt_correction_T_max 0.789
_exptl_absorpt_correction_T_min 0.684
_exptl_absorpt_correction_type '20 \y scans (Fait, 1991)'
_exptl_crystal_colour purple
_exptl_crystal_density_diffrn 1.383
_exptl_crystal_density_meas 1.391
_exptl_crystal_density_method 'flotation in bromoform and benzene'
_exptl_crystal_description irregular
_exptl_crystal_F_000 708
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.3
_refine_diff_density_max 0.425
_refine_diff_density_min -0.263
_refine_ls_extinction_coef 0.0007(6)
_refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all 1.072
_refine_ls_goodness_of_fit_obs 1.120
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 407
_refine_ls_number_reflns 4559
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.100
_refine_ls_restrained_S_obs 1.120
_refine_ls_R_factor_all 0.1083
_refine_ls_R_factor_gt 0.0547
_refine_ls_shift/esd_max 0.005
_refine_ls_shift/esd_mean 0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+1.0554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all 0.1305
_refine_ls_wR_factor_obs 0.1042
_reflns_number_observed 2944
_reflns_number_total 4565
_reflns_observed_criterion >2sigma(I)
_[local]_cod_data_source_file fg1270.cif
_[local]_cod_data_source_block tp2
_[local]_cod_cif_authors_sg_H-M 'P - 1'
_cod_database_code 2006662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni1 0.0385(5) 0.0354(4) 0.0306(4) -0.0158(4) -0.0059(3) -0.0038(3)
N1 0.051(3) 0.041(3) 0.035(3) -0.016(3) -0.006(3) -0.007(2)
N2 0.044(3) 0.051(3) 0.030(3) -0.023(3) -0.002(2) -0.012(2)
N3 0.044(3) 0.038(3) 0.030(3) -0.015(2) -0.004(2) -0.006(2)
N4 0.049(3) 0.054(3) 0.065(4) -0.031(3) -0.008(3) -0.008(3)
N5 0.051(3) 0.036(3) 0.061(4) -0.009(3) -0.009(3) -0.012(3)
N6 0.042(3) 0.033(3) 0.041(3) -0.014(2) -0.006(2) -0.003(2)
N7 0.041(3) 0.033(3) 0.035(3) -0.015(2) -0.009(2) -0.002(2)
N8 0.035(3) 0.039(3) 0.033(3) -0.012(2) -0.010(2) -0.004(2)
N9 0.048(3) 0.034(3) 0.030(3) -0.012(2) -0.011(2) -0.004(2)
N10 0.054(4) 0.043(3) 0.038(3) -0.025(3) 0.001(3) 0.000(2)
C1 0.049(4) 0.046(4) 0.051(4) -0.020(3) 0.002(3) -0.002(3)
C2 0.035(4) 0.044(4) 0.043(4) -0.017(3) 0.004(3) -0.015(3)
C3 0.043(4) 0.048(4) 0.039(4) -0.019(3) -0.005(3) -0.016(3)
C4 0.053(4) 0.062(4) 0.038(4) -0.021(4) -0.010(3) -0.013(3)
C5 0.072(5) 0.080(5) 0.043(4) -0.027(4) -0.011(4) -0.008(4)
C6 0.092(6) 0.108(7) 0.063(5) -0.042(6) -0.037(5) -0.013(5)
C7 0.059(5) 0.087(6) 0.086(6) -0.035(4) -0.023(4) -0.019(5)
C8 0.042(4) 0.063(4) 0.048(4) -0.015(3) -0.009(3) -0.016(4)
C9 0.061(5) 0.041(4) 0.053(4) -0.021(4) -0.009(4) 0.003(3)
C10 0.047(4) 0.044(4) 0.049(4) -0.016(3) -0.010(3) -0.012(3)
C11 0.036(4) 0.052(4) 0.048(4) -0.014(3) -0.006(3) -0.012(3)
C12 0.041(4) 0.047(4) 0.043(4) -0.013(3) -0.011(3) -0.011(3)
C13 0.043(4) 0.064(4) 0.042(4) -0.014(3) -0.006(3) -0.007(3)
C14 0.063(5) 0.092(6) 0.036(4) -0.033(5) 0.001(4) -0.009(4)
C15 0.068(5) 0.101(7) 0.046(5) -0.026(5) 0.007(4) -0.030(5)
C16 0.047(4) 0.080(5) 0.071(5) -0.009(4) 0.001(4) -0.045(5)
C17 0.042(4) 0.055(4) 0.049(4) -0.020(3) -0.006(3) -0.011(3)
C18 0.036(4) 0.040(4) 0.036(3) -0.016(3) 0.001(3) -0.003(3)
C19 0.056(4) 0.038(4) 0.028(3) -0.018(3) -0.004(3) -0.001(3)
C20 0.081(6) 0.042(4) 0.040(4) -0.019(4) -0.008(4) 0.001(3)
C21 0.107(7) 0.042(4) 0.043(4) -0.008(5) -0.016(4) 0.005(3)
C22 0.066(5) 0.061(5) 0.057(5) 0.002(4) -0.021(4) -0.002(4)
C23 0.054(4) 0.049(4) 0.039(4) -0.014(3) -0.012(3) -0.004(3)
C24 0.050(4) 0.044(4) 0.027(3) -0.014(3) -0.004(3) -0.010(3)
C25 0.045(4) 0.048(4) 0.038(4) -0.018(3) -0.014(3) -0.005(3)
C26 0.040(4) 0.030(3) 0.035(3) -0.009(3) -0.012(3) -0.003(3)
C27 0.039(4) 0.031(3) 0.037(4) -0.011(3) -0.003(3) -0.010(3)
C28 0.062(5) 0.039(4) 0.039(4) -0.013(3) -0.005(4) -0.004(3)
C29 0.054(4) 0.043(4) 0.046(4) -0.012(3) 0.009(3) -0.007(3)
C30 0.039(4) 0.048(4) 0.060(4) -0.013(3) -0.004(3) -0.009(3)
C31 0.046(4) 0.053(4) 0.044(4) -0.015(3) -0.012(3) -0.013(3)
C32 0.036(4) 0.033(3) 0.028(3) -0.010(3) -0.007(3) -0.001(3)
Cl1 0.0490(10) 0.0529(10) 0.0496(10) -0.0111(8) -0.0099(8) 0.0052(8)
Cl2 0.0831(14) 0.0519(11) 0.0886(14) -0.0222(10) -0.0468(11) -0.0049(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ni1 0.20930(8) 0.29318(7) 0.18646(5) 0.0335(3) Uani d . 1 Ni
N1 0.2222(5) 0.4725(4) 0.1097(3) 0.0413(12) Uani d . 1 N
H1 0.2142 0.4662 0.0568 0.080 Uiso d R 1 H
N2 0.3677(5) 0.3327(4) 0.2366(3) 0.0391(12) Uani d . 1 N
N3 0.0638(5) 0.4160(4) 0.2624(3) 0.0363(12) Uani d . 1 N
N4 0.5252(5) 0.4479(5) 0.2236(3) 0.0520(14) Uani d . 1 N
H4A 0.5768 0.5049 0.2012 0.080 Uiso d R 1 H
N5 -0.0532(5) 0.6159(5) 0.2784(3) 0.0488(14) Uani d . 1 N
H5A -0.0852 0.7008 0.2662 0.080 Uiso d R 1 H
N6 0.0354(5) 0.2699(4) 0.1303(3) 0.0378(12) Uani d . 1 N
H6 -0.0231 0.3468 0.1158 0.080 Uiso d R 1 H
N7 0.1847(5) 0.1166(4) 0.2523(3) 0.0353(11) Uani d . 1 N
N8 0.3313(5) 0.2044(4) 0.0865(3) 0.0345(11) Uani d . 1 N
N9 0.3311(5) 0.1568(4) -0.0400(3) 0.0363(12) Uani d . 1 N
H9A 0.2976 0.1410 -0.0837 0.080 Uiso d R 1 H
N10 0.0571(6) -0.0253(4) 0.2633(3) 0.0440(13) Uani d . 1 N
H10A -0.0174 -0.0573 0.2610 0.080 Uiso d R 1 H
C1 0.3687(7) 0.4877(6) 0.1095(4) 0.049(2) Uani d . 1 C
H1A 0.3647 0.5765 0.1039 0.080 Uiso d R 1 H
H1B 0.4342 0.4528 0.0628 0.080 Uiso d R 1 H
C2 0.4223(6) 0.4219(6) 0.1897(4) 0.0395(15) Uani d . 1 C
C3 0.4357(6) 0.2994(6) 0.3079(4) 0.0405(15) Uani d . 1 C
C4 0.4115(7) 0.2186(6) 0.3809(4) 0.049(2) Uani d . 1 C
H4B 0.3382 0.1732 0.3887 0.080 Uiso d R 1 H
C5 0.4953(8) 0.2059(7) 0.4435(4) 0.063(2) Uani d . 1 C
H5B 0.4841 0.1479 0.4939 0.080 Uiso d R 1 H
C6 0.5956(9) 0.2757(8) 0.4336(5) 0.081(2) Uani d . 1 C
H6A 0.6517 0.2656 0.4779 0.080 Uiso d R 1 H
C7 0.6192(8) 0.3602(7) 0.3620(5) 0.071(2) Uani d . 1 C
H7A 0.6894 0.4085 0.3556 0.080 Uiso d R 1 H
C8 0.5363(7) 0.3704(6) 0.2992(4) 0.049(2) Uani d . 1 C
C9 0.1014(7) 0.5748(6) 0.1392(4) 0.051(2) Uani d . 1 C
H9B 0.0282 0.5966 0.1032 0.080 Uiso d R 1 H
H9C 0.1357 0.6488 0.1375 0.080 Uiso d R 1 H
C10 0.0375(7) 0.5357(6) 0.2269(4) 0.045(2) Uani d . 1 C
C11 -0.0877(6) 0.5429(6) 0.3544(4) 0.044(2) Uani d . 1 C
C12 -0.0125(6) 0.4185(6) 0.3436(4) 0.042(2) Uani d . 1 C
C13 -0.0192(6) 0.3210(6) 0.4091(4) 0.050(2) Uani d . 1 C
H13A 0.0316 0.2344 0.4029 0.080 Uiso d R 1 H
C14 -0.1027(8) 0.3544(8) 0.4840(4) 0.062(2) Uani d . 1 C
H14A -0.1058 0.2895 0.5313 0.080 Uiso d R 1 H
C15 -0.1793(8) 0.4769(8) 0.4940(5) 0.070(2) Uani d . 1 C
H15A -0.2379 0.4947 0.5467 0.080 Uiso d R 1 H
C16 -0.1747(7) 0.5754(7) 0.4287(5) 0.064(2) Uani d . 1 C
H16A -0.2289 0.6613 0.4346 0.080 Uiso d R 1 H
C17 -0.0445(6) 0.1979(6) 0.1969(4) 0.047(2) Uani d . 1 C
H17A -0.1033 0.1605 0.1731 0.080 Uiso d R 1 H
H17B -0.1068 0.2526 0.2356 0.080 Uiso d R 1 H
C18 0.0634(6) 0.0966(5) 0.2408(3) 0.0373(14) Uani d . 1 C
C19 0.1875(7) -0.0921(5) 0.2899(3) 0.0402(15) Uani d . 1 C
C20 0.2452(8) -0.2207(6) 0.3129(4) 0.055(2) Uani d . 1 C
H20A 0.1894 -0.2813 0.3172 0.080 Uiso d R 1 H
C21 0.3867(9) -0.2581(6) 0.3288(4) 0.067(2) Uani d . 1 C
H21A 0.4297 -0.3463 0.3456 0.080 Uiso d R 1 H
C22 0.4678(8) -0.1698(7) 0.3217(4) 0.064(2) Uani d . 1 C
H22A 0.5657 -0.1991 0.3335 0.080 Uiso d R 1 H
C23 0.4109(7) -0.0420(6) 0.2971(4) 0.047(2) Uani d . 1 C
H23A 0.4694 0.0171 0.2903 0.080 Uiso d R 1 H
C24 0.2678(7) -0.0012(6) 0.2833(3) 0.0397(15) Uani d . 1 C
C25 0.0930(6) 0.2049(5) 0.0550(3) 0.0411(15) Uani d . 1 C
H25A 0.0473 0.2531 0.0080 0.080 Uiso d R 1 H
H25B 0.0718 0.1234 0.0656 0.080 Uiso d R 1 H
C26 0.2528(6) 0.1881(5) 0.0338(3) 0.0343(14) Uani d . 1 C
C27 0.4732(6) 0.1538(5) -0.0364(3) 0.0351(14) Uani d . 1 C
C28 0.5970(7) 0.1321(5) -0.0946(4) 0.047(2) Uani d . 1 C
H28A 0.5952 0.1141 -0.1496 0.080 Uiso d R 1 H
C29 0.7245(7) 0.1377(5) -0.0701(4) 0.049(2) Uani d . 1 C
H29A 0.8126 0.1252 -0.1092 0.080 Uiso d R 1 H
C30 0.7254(7) 0.1619(5) 0.0100(4) 0.049(2) Uani d . 1 C
H30A 0.8152 0.1631 0.0258 0.080 Uiso d R 1 H
C31 0.6009(7) 0.1845(5) 0.0686(4) 0.046(2) Uani d . 1 C
H31A 0.6035 0.2000 0.1242 0.080 Uiso d R 1 H
C32 0.4720(6) 0.1830(5) 0.0441(3) 0.0322(13) Uani d . 1 C
Cl1 0.2204(2) 0.48087(15) 0.91089(10) 0.0520(5) Uani d . 1 Cl
Cl2 -0.1615(2) -0.1109(2) 0.18492(12) 0.0694(6) Uani d . 1 Cl
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N2 Ni1 N8 100.7(2) ?
N2 Ni1 N3 86.2(2) ?
N8 Ni1 N3 165.2(2) y
N2 Ni1 N7 105.2(2) ?
N8 Ni1 N7 90.3(2) ?
N3 Ni1 N7 100.7(2) ?
N2 Ni1 N6 174.8(2) y
N8 Ni1 N6 81.2(2) ?
N3 Ni1 N6 90.9(2) ?
N7 Ni1 N6 79.5(2) ?
N2 Ni1 N1 80.3(2) ?
N8 Ni1 N1 87.3(2) ?
N3 Ni1 N1 80.8(2) ?
N7 Ni1 N1 174.3(2) y
N6 Ni1 N1 95.0(2) ?
C9 N1 C1 116.0(5) ?
C9 N1 Ni1 109.9(3) ?
C1 N1 Ni1 107.0(3) ?
C2 N2 C3 106.1(5) ?
C2 N2 Ni1 113.1(4) ?
C3 N2 Ni1 140.8(4) ?
C10 N3 C12 105.6(5) ?
C10 N3 Ni1 113.0(4) ?
C12 N3 Ni1 141.2(4) ?
C2 N4 C8 106.9(5) ?
C10 N5 C11 107.3(5) ?
C17 N6 C25 113.0(4) ?
C17 N6 Ni1 105.0(3) ?
C25 N6 Ni1 110.9(3) ?
C18 N7 C24 105.8(5) ?
C18 N7 Ni1 110.5(4) ?
C24 N7 Ni1 140.3(4) ?
C26 N8 C32 105.4(4) ?
C26 N8 Ni1 113.4(4) ?
C32 N8 Ni1 138.8(4) ?
C26 N9 C27 107.1(5) ?
C18 N10 C19 106.8(5) ?
N1 C1 C2 109.6(5) ?
N2 C2 N4 112.6(5) ?
N2 C2 C1 121.7(5) ?
N4 C2 C1 125.7(5) ?
C4 C3 C8 120.8(6) ?
C4 C3 N2 130.8(5) ?
C8 C3 N2 108.2(5) ?
C3 C4 C5 118.1(6) ?
C6 C5 C4 120.3(7) ?
C5 C6 C7 122.6(7) ?
C6 C7 C8 116.5(7) ?
N4 C8 C3 106.3(5) ?
N4 C8 C7 132.1(6) ?
C3 C8 C7 121.5(7) ?
N1 C9 C10 110.3(5) ?
N3 C10 N5 112.5(5) ?
N3 C10 C9 122.7(5) ?
N5 C10 C9 124.8(6) ?
C16 C11 C12 122.7(6) ?
C16 C11 N5 132.0(6) ?
C12 C11 N5 105.3(5) ?
C13 C12 C11 120.3(6) ?
C13 C12 N3 130.4(5) ?
C11 C12 N3 109.3(5) ?
C14 C13 C12 116.8(6) ?
C15 C14 C13 122.8(7) ?
C14 C15 C16 121.0(7) ?
C11 C16 C15 116.3(7) ?
N6 C17 C18 107.7(5) ?
N7 C18 N10 113.4(5) ?
N7 C18 C17 121.1(5) ?
N10 C18 C17 125.0(5) ?
N10 C19 C20 131.9(6) ?
N10 C19 C24 105.6(5) ?
C20 C19 C24 122.3(6) ?
C21 C20 C19 117.2(6) ?
C20 C21 C22 121.2(6) ?
C23 C22 C21 121.4(7) ?
C22 C23 C24 118.6(6) ?
C23 C24 N7 132.0(6) ?
C23 C24 C19 119.2(6) ?
N7 C24 C19 108.2(5) ?
N6 C25 C26 110.7(4) ?
N8 C26 N9 113.3(5) ?
N8 C26 C25 122.4(5) ?
N9 C26 C25 124.3(5) ?
C28 C27 N9 132.1(5) ?
C28 C27 C32 122.6(5) ?
N9 C27 C32 105.3(5) ?
C27 C28 C29 117.1(6) ?
C30 C29 C28 120.7(6) ?
C29 C30 C31 122.4(6) ?
C30 C31 C32 117.5(5) ?
N8 C32 C31 131.3(5) ?
N8 C32 C27 109.0(5) ?
C31 C32 C27 119.7(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N2 2.053(5) y
Ni1 N8 2.057(4) y
Ni1 N3 2.061(5) y
Ni1 N7 2.109(4) y
Ni1 N6 2.164(4) y
Ni1 N1 2.173(4) y
N1 C9 1.459(7) ?
N1 C1 1.480(7) ?
N2 C2 1.310(7) ?
N2 C3 1.390(7) ?
N3 C10 1.321(7) ?
N3 C12 1.397(7) ?
N4 C2 1.348(7) ?
N4 C8 1.378(7) ?
N5 C10 1.349(7) ?
N5 C11 1.397(7) ?
N6 C17 1.465(7) ?
N6 C25 1.475(7) ?
N7 C18 1.311(7) ?
N7 C24 1.391(7) ?
N8 C26 1.318(6) ?
N8 C32 1.390(7) ?
N9 C26 1.346(7) ?
N9 C27 1.385(7) ?
N10 C18 1.348(7) ?
N10 C19 1.383(7) ?
C1 C2 1.492(8) ?
C3 C4 1.384(8) ?
C3 C8 1.390(8) ?
C4 C5 1.390(8) ?
C5 C6 1.375(9) ?
C6 C7 1.388(9) ?
C7 C8 1.392(9) ?
C9 C10 1.493(8) ?
C11 C16 1.385(8) ?
C11 C12 1.390(8) ?
C12 C13 1.385(8) ?
C13 C14 1.383(8) ?
C14 C15 1.372(10) ?
C15 C16 1.387(9) ?
C17 C18 1.487(8) ?
C19 C20 1.385(8) ?
C19 C24 1.415(8) ?
C20 C21 1.381(9) ?
C21 C22 1.395(10) ?
C22 C23 1.381(8) ?
C23 C24 1.386(8) ?
C25 C26 1.493(8) ?
C27 C28 1.379(8) ?
C27 C32 1.408(7) ?
C28 C29 1.393(8) ?
C29 C30 1.386(8) ?
C30 C31 1.389(8) ?
C31 C32 1.391(8) ?
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 H1 Cl1 1_554 0.90 2.35 3.241(5) 168 yes
N4 H4A Cl1 2_666 0.90 2.45 3.165(5) 137 yes
N5 H5A Cl2 1_565 0.90 2.28 3.123(6) 157 yes
N6 H6 Cl1 2_566 0.90 2.34 3.218(5) 166 yes
N9 H9A Cl2 2_555 0.90 2.42 3.311(5) 169 yes
N10 H10A Cl2 1_555 0.90 2.29 3.105(6) 150 yes