#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/95/2229559.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_2229559
loop_
_publ_author_name
'Bortoluzzi, Adailton J.'
'Mireski, Sandro L.'
'Joussef, Antonio C.'
_publ_section_title
;
 [(1R*,2S*)-N¹-Benzyl-2-phenyl-1-(pyridin-2-yl)-N²-(pyridin-2-ylmethyl)ethane-1,2-diamine]dichloridozinc(II)
;
_journal_coeditor_code           ZJ2001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m337
_journal_page_last               m338
_journal_paper_doi               10.1107/S1600536811004314
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Cl2 (C26 H26 N4)]'
_chemical_formula_moiety         'C26 H26 Cl2 N4 Zn'
_chemical_formula_sum            'C26 H26 Cl2 N4 Zn'
_chemical_formula_weight         530.78
_chemical_name_systematic
;
[(1R*,2S*)-N¹-Benzyl-2-phenyl-1-(pyridin-2-yl)-
N²-(pyridin-2-ylmethyl)ethane-1,2-diamine]dichloridozinc(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                 109.541(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1716(14)
_cell_length_b                   28.888(2)
_cell_length_c                   10.4304(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.93
_cell_measurement_theta_min      8.40
_cell_volume                     2604.4(5)
_computing_cell_refinement
;
SET4 in CAD-4 Software  (Enraf--Nonius, 1989)
;
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4899
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
[PLATON (Spek, 2009); North et al. (1968)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+4.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                2892
_reflns_number_total             4632
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zj2001.cif
_cod_data_source_block           I
_cod_original_cell_volume        2604.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229559
_cod_database_fobs_code          2229559
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
Zn Zn1 0.46704(7) 0.07907(2) -0.11615(6) 0.0407(2) Uani d . 1 . .
Cl Cl1 0.4754(2) 0.13915(6) -0.24916(18) 0.0689(5) Uani d . 1 . .
Cl Cl2 0.26694(16) 0.02852(5) -0.17505(17) 0.0541(4) Uani d . 1 . .
N N1 0.4102(5) 0.12227(17) 0.0387(4) 0.0422(11) Uani d . 1 . .
H H1 0.4033 0.1480 -0.0152 0.051 Uiso d R 1 . .
C C2 0.5396(6) 0.1186(2) 0.1695(5) 0.0423(13) Uani d . 1 . .
H H2 0.5278 0.0898 0.2146 0.051 Uiso calc R 1 . .
C C3 0.6918(6) 0.11640(18) 0.1384(5) 0.0376(12) Uani d . 1 . .
H H3 0.6986 0.1447 0.0888 0.045 Uiso calc R 1 . .
N N4 0.6810(5) 0.07700(17) 0.0455(4) 0.0412(10) Uani d . 1 . .
H H4 0.6723 0.0492 0.0841 0.049 Uiso d R 1 . .
C C10 0.2536(7) 0.1176(2) 0.0553(6) 0.0527(16) Uani d . 1 . .
H H10A 0.2160 0.0863 0.0328 0.063 Uiso calc R 1 . .
H H10B 0.2636 0.1233 0.1496 0.063 Uiso calc R 1 . .
C C11 0.1394(7) 0.1508(2) -0.0336(7) 0.0578(17) Uani d . 1 . .
C C12 0.0595(8) 0.1409(3) -0.1672(8) 0.073(2) Uani d . 1 . .
H H12 0.0785 0.1129 -0.2027 0.088 Uiso calc R 1 . .
C C13 -0.0465(11) 0.1704(4) -0.2503(10) 0.107(3) Uani d . 1 . .
H H13 -0.1007 0.1622 -0.3398 0.128 Uiso calc R 1 . .
C C14 -0.0720(13) 0.2124(4) -0.1994(14) 0.126(4) Uani d . 1 . .
H H14 -0.1410 0.2332 -0.2562 0.151 Uiso calc R 1 . .
C C15 0.0021(14) 0.2238(4) -0.0674(14) 0.131(4) Uani d . 1 . .
H H15 -0.0167 0.2521 -0.0332 0.158 Uiso calc R 1 . .
C C16 0.1102(10) 0.1915(3) 0.0184(10) 0.097(3) Uani d . 1 . .
H H16 0.1604 0.1985 0.1097 0.116 Uiso calc R 1 . .
C C21 0.5408(6) 0.1586(2) 0.2628(5) 0.0439(14) Uani d . 1 . .
N N22 0.5383(8) 0.1999(2) 0.2084(6) 0.0710(17) Uani d . 1 . .
C C23 0.5386(11) 0.2370(3) 0.2849(8) 0.089(3) Uani d . 1 . .
H H23 0.5390 0.2661 0.2473 0.106 Uiso calc R 1 . .
C C24 0.5384(11) 0.2342(3) 0.4158(8) 0.085(2) Uani d . 1 . .
H H24 0.5347 0.2607 0.4655 0.102 Uiso calc R 1 . .
C C25 0.5437(11) 0.1911(3) 0.4705(8) 0.086(2) Uani d . 1 . .
H H25 0.5468 0.1876 0.5600 0.103 Uiso calc R 1 . .
C C26 0.5446(9) 0.1531(3) 0.3938(6) 0.0666(19) Uani d . 1 . .
H H26 0.5478 0.1236 0.4303 0.080 Uiso calc R 1 . .
C C31 0.8333(6) 0.1148(2) 0.2652(6) 0.0462(14) Uani d . 1 . .
C C32 0.9515(8) 0.1457(3) 0.2857(8) 0.081(2) Uani d . 1 . .
H H32 0.9441 0.1686 0.2211 0.097 Uiso calc R 1 . .
C C33 1.0832(10) 0.1437(4) 0.4016(10) 0.103(3) Uani d . 1 . .
H H33 1.1622 0.1652 0.4146 0.124 Uiso calc R 1 . .
C C34 1.0948(10) 0.1104(4) 0.4943(9) 0.094(3) Uani d . 1 . .
H H34 1.1827 0.1093 0.5715 0.112 Uiso calc R 1 . .
C C35 0.9809(9) 0.0781(3) 0.4783(7) 0.082(2) Uani d . 1 . .
H H35 0.9905 0.0553 0.5436 0.099 Uiso calc R 1 . .
C C36 0.8510(7) 0.0802(2) 0.3625(6) 0.0588(16) Uani d . 1 . .
H H36 0.7738 0.0581 0.3493 0.071 Uiso calc R 1 . .
C C40 0.8042(6) 0.0759(2) -0.0161(6) 0.0516(15) Uani d . 1 . .
H H40A 0.9018 0.0676 0.0525 0.062 Uiso calc R 1 . .
H H40B 0.8154 0.1063 -0.0511 0.062 Uiso calc R 1 . .
C C41 0.7654(6) 0.0413(2) -0.1293(6) 0.0451(14) Uani d . 1 . .
N N42 0.6161(5) 0.03297(17) -0.1926(5) 0.0456(12) Uani d . 1 . .
C C43 0.5756(8) 0.0035(2) -0.2951(6) 0.0565(16) Uani d . 1 . .
H H43 0.4708 -0.0019 -0.3392 0.068 Uiso calc R 1 . .
C C44 0.6810(9) -0.0196(3) -0.3402(7) 0.068(2) Uani d . 1 . .
H H44 0.6488 -0.0404 -0.4124 0.082 Uiso calc R 1 . .
C C45 0.8357(9) -0.0108(3) -0.2740(7) 0.070(2) Uani d . 1 . .
H H45 0.9104 -0.0257 -0.3011 0.084 Uiso calc R 1 . .
C C46 0.8785(7) 0.0199(2) -0.1688(7) 0.0590(17) Uani d . 1 . .
H H46 0.9825 0.0263 -0.1241 0.071 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N4 Zn1 N1 . . 79.54(16) ?
N4 Zn1 N42 . . 75.71(17) ?
N1 Zn1 N42 . . 155.13(16) ?
N4 Zn1 Cl1 . . 107.49(14) ?
N1 Zn1 Cl1 . . 94.56(14) ?
N42 Zn1 Cl1 . . 95.09(14) ?
N4 Zn1 Cl2 . . 130.48(14) ?
N1 Zn1 Cl2 . . 101.09(12) ?
N42 Zn1 Cl2 . . 93.20(13) ?
Cl1 Zn1 Cl2 . . 121.64(7) ?
C2 N1 C10 . . 112.8(4) ?
C2 N1 Zn1 . . 108.5(3) ?
C10 N1 Zn1 . . 119.6(3) ?
C2 N1 H1 . . 119.3 ?
C10 N1 H1 . . 105.6 ?
Zn1 N1 H1 . . 89.7 ?
N1 C2 C21 . . 111.7(4) ?
N1 C2 C3 . . 108.2(4) ?
C21 C2 C3 . . 110.9(5) ?
N1 C2 H2 . . 108.6 ?
C21 C2 H2 . . 108.6 ?
C3 C2 H2 . . 108.6 ?
N4 C3 C31 . . 113.6(4) ?
N4 C3 C2 . . 107.7(4) ?
C31 C3 C2 . . 113.0(4) ?
N4 C3 H3 . . 107.4 ?
C31 C3 H3 . . 107.4 ?
C2 C3 H3 . . 107.4 ?
C3 N4 C40 . . 114.2(4) ?
C3 N4 Zn1 . . 110.0(3) ?
C40 N4 Zn1 . . 107.1(3) ?
C3 N4 H4 . . 112.7 ?
C40 N4 H4 . . 111.4 ?
Zn1 N4 H4 . . 100.4 ?
C11 C10 N1 . . 111.7(5) ?
C11 C10 H10A . . 109.3 ?
N1 C10 H10A . . 109.3 ?
C11 C10 H10B . . 109.3 ?
N1 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
C16 C11 C12 . . 118.5(7) ?
C16 C11 C10 . . 119.9(7) ?
C12 C11 C10 . . 121.6(6) ?
C13 C12 C11 . . 122.8(8) ?
C13 C12 H12 . . 118.6 ?
C11 C12 H12 . . 118.6 ?
C12 C13 C14 . . 118.9(10) ?
C12 C13 H13 . . 120.6 ?
C14 C13 H13 . . 120.6 ?
C15 C14 C13 . . 121.0(10) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C14 C15 C16 . . 118.8(10) ?
C14 C15 H15 . . 120.6 ?
C16 C15 H15 . . 120.6 ?
C11 C16 C15 . . 120.0(9) ?
C11 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
N22 C21 C26 . . 121.9(6) ?
N22 C21 C2 . . 114.8(5) ?
C26 C21 C2 . . 123.3(5) ?
C21 N22 C23 . . 118.2(6) ?
N22 C23 C24 . . 123.4(7) ?
N22 C23 H23 . . 118.3 ?
C24 C23 H23 . . 118.3 ?
C25 C24 C23 . . 117.2(7) ?
C25 C24 H24 . . 121.4 ?
C23 C24 H24 . . 121.4 ?
C26 C25 C24 . . 119.8(7) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C21 . . 119.5(7) ?
C25 C26 H26 . . 120.3 ?
C21 C26 H26 . . 120.3 ?
C32 C31 C36 . . 117.5(6) ?
C32 C31 C3 . . 121.5(6) ?
C36 C31 C3 . . 121.0(5) ?
C31 C32 C33 . . 121.4(9) ?
C31 C32 H32 . . 119.3 ?
C33 C32 H32 . . 119.3 ?
C34 C33 C32 . . 119.4(9) ?
C34 C33 H33 . . 120.3 ?
C32 C33 H33 . . 120.3 ?
C33 C34 C35 . . 121.9(8) ?
C33 C34 H34 . . 119.1 ?
C35 C34 H34 . . 119.1 ?
C34 C35 C36 . . 118.3(8) ?
C34 C35 H35 . . 120.9 ?
C36 C35 H35 . . 120.9 ?
C35 C36 C31 . . 121.5(7) ?
C35 C36 H36 . . 119.2 ?
C31 C36 H36 . . 119.2 ?
N4 C40 C41 . . 110.1(5) ?
N4 C40 H40A . . 109.6 ?
C41 C40 H40A . . 109.6 ?
N4 C40 H40B . . 109.6 ?
C41 C40 H40B . . 109.6 ?
H40A C40 H40B . . 108.2 ?
N42 C41 C46 . . 121.5(6) ?
N42 C41 C40 . . 116.5(5) ?
C46 C41 C40 . . 122.0(5) ?
C43 N42 C41 . . 118.9(5) ?
C43 N42 Zn1 . . 129.3(4) ?
C41 N42 Zn1 . . 111.5(4) ?
N42 C43 C44 . . 123.3(6) ?
N42 C43 H43 . . 118.3 ?
C44 C43 H43 . . 118.3 ?
C45 C44 C43 . . 117.4(6) ?
C45 C44 H44 . . 121.3 ?
C43 C44 H44 . . 121.3 ?
C46 C45 C44 . . 119.7(6) ?
C46 C45 H45 . . 120.2 ?
C44 C45 H45 . . 120.2 ?
C45 C46 C41 . . 119.2(6) ?
C45 C46 H46 . . 120.4 ?
C41 C46 H46 . . 120.4 ?
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
Zn1 N4 . 2.118(4) ?
Zn1 N1 . 2.236(4) ?
Zn1 N42 . 2.238(5) ?
Zn1 Cl1 . 2.2393(17) ?
Zn1 Cl2 . 2.2635(16) ?
N1 C2 . 1.482(7) ?
N1 C10 . 1.509(7) ?
N1 H1 . 0.9223 ?
C2 C21 . 1.509(8) ?
C2 C3 . 1.537(7) ?
C2 H2 . 0.9800 ?
C3 N4 . 1.476(7) ?
C3 C31 . 1.513(8) ?
C3 H3 . 0.9800 ?
N4 C40 . 1.476(7) ?
N4 H4 . 0.9146 ?
C10 C11 . 1.492(9) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C16 . 1.358(10) ?
C11 C12 . 1.371(10) ?
C12 C13 . 1.362(11) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.375(14) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.356(15) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.436(13) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C21 N22 . 1.318(8) ?
C21 C26 . 1.365(8) ?
N22 C23 . 1.334(9) ?
C23 C24 . 1.369(10) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.366(11) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.359(10) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C31 C32 . 1.364(9) ?
C31 C36 . 1.395(9) ?
C32 C33 . 1.396(11) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.342(13) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.369(12) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.386(9) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C40 C41 . 1.496(8) ?
C40 H40A . 0.9700 ?
C40 H40B . 0.9700 ?
C41 N42 . 1.328(7) ?
C41 C46 . 1.384(8) ?
N42 C43 . 1.318(8) ?
C43 C44 . 1.381(9) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.378(10) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.362(9) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
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
N4 H4 Cl2 3_655 0.91 2.43 3.304(5) 160 y
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
N4 Zn1 N1 C2 . . . . -9.2(3) ?
N42 Zn1 N1 C2 . . . . -3.6(6) ?
Cl1 Zn1 N1 C2 . . . . -116.2(3) ?
Cl2 Zn1 N1 C2 . . . . 120.3(3) ?
N4 Zn1 N1 C10 . . . . -140.5(4) ?
N42 Zn1 N1 C10 . . . . -134.9(4) ?
Cl1 Zn1 N1 C10 . . . . 112.5(4) ?
Cl2 Zn1 N1 C10 . . . . -11.0(4) ?
C10 N1 C2 C21 . . . . -66.1(6) ?
Zn1 N1 C2 C21 . . . . 159.1(4) ?
C10 N1 C2 C3 . . . . 171.6(5) ?
Zn1 N1 C2 C3 . . . . 36.7(5) ?
N1 C2 C3 N4 . . . . -56.4(5) ?
C21 C2 C3 N4 . . . . -179.2(4) ?
N1 C2 C3 C31 . . . . 177.3(4) ?
C21 C2 C3 C31 . . . . 54.5(6) ?
C31 C3 N4 C40 . . . . -65.8(6) ?
C2 C3 N4 C40 . . . . 168.2(4) ?
C31 C3 N4 Zn1 . . . . 173.7(4) ?
C2 C3 N4 Zn1 . . . . 47.7(5) ?
N1 Zn1 N4 C3 . . . . -21.3(3) ?
N42 Zn1 N4 C3 . . . . 161.2(4) ?
Cl1 Zn1 N4 C3 . . . . 70.3(3) ?
Cl2 Zn1 N4 C3 . . . . -117.0(3) ?
N1 Zn1 N4 C40 . . . . -145.9(4) ?
N42 Zn1 N4 C40 . . . . 36.5(4) ?
Cl1 Zn1 N4 C40 . . . . -54.4(4) ?
Cl2 Zn1 N4 C40 . . . . 118.4(4) ?
C2 N1 C10 C11 . . . . 139.8(5) ?
Zn1 N1 C10 C11 . . . . -90.9(6) ?
N1 C10 C11 C16 . . . . -97.6(7) ?
N1 C10 C11 C12 . . . . 83.7(8) ?
C16 C11 C12 C13 . . . . 0.7(13) ?
C10 C11 C12 C13 . . . . 179.3(8) ?
C11 C12 C13 C14 . . . . 1.7(15) ?
C12 C13 C14 C15 . . . . -2.6(18) ?
C13 C14 C15 C16 . . . . 1(2) ?
C12 C11 C16 C15 . . . . -2.3(13) ?
C10 C11 C16 C15 . . . . 179.0(8) ?
C14 C15 C16 C11 . . . . 1.5(17) ?
N1 C2 C21 N22 . . . . -52.8(7) ?
C3 C2 C21 N22 . . . . 68.1(7) ?
N1 C2 C21 C26 . . . . 127.3(6) ?
C3 C2 C21 C26 . . . . -111.8(7) ?
C26 C21 N22 C23 . . . . -0.4(11) ?
C2 C21 N22 C23 . . . . 179.7(7) ?
C21 N22 C23 C24 . . . . -1.3(14) ?
N22 C23 C24 C25 . . . . 2.4(15) ?
C23 C24 C25 C26 . . . . -1.9(14) ?
C24 C25 C26 C21 . . . . 0.3(13) ?
N22 C21 C26 C25 . . . . 0.9(11) ?
C2 C21 C26 C25 . . . . -179.3(7) ?
N4 C3 C31 C32 . . . . 110.5(7) ?
C2 C3 C31 C32 . . . . -126.4(6) ?
N4 C3 C31 C36 . . . . -66.3(7) ?
C2 C3 C31 C36 . . . . 56.8(7) ?
C36 C31 C32 C33 . . . . -1.9(11) ?
C3 C31 C32 C33 . . . . -178.8(7) ?
C31 C32 C33 C34 . . . . 0.7(14) ?
C32 C33 C34 C35 . . . . 0.2(14) ?
C33 C34 C35 C36 . . . . 0.2(13) ?
C34 C35 C36 C31 . . . . -1.5(10) ?
C32 C31 C36 C35 . . . . 2.3(9) ?
C3 C31 C36 C35 . . . . 179.2(6) ?
C3 N4 C40 C41 . . . . -168.0(5) ?
Zn1 N4 C40 C41 . . . . -46.0(6) ?
N4 C40 C41 N42 . . . . 27.5(8) ?
N4 C40 C41 C46 . . . . -154.3(6) ?
C46 C41 N42 C43 . . . . 0.2(9) ?
C40 C41 N42 C43 . . . . 178.5(6) ?
C46 C41 N42 Zn1 . . . . -173.9(5) ?
C40 C41 N42 Zn1 . . . . 4.4(7) ?
N4 Zn1 N42 C43 . . . . 163.2(6) ?
N1 Zn1 N42 C43 . . . . 157.5(5) ?
Cl1 Zn1 N42 C43 . . . . -90.0(5) ?
Cl2 Zn1 N42 C43 . . . . 32.2(5) ?
N4 Zn1 N42 C41 . . . . -23.4(4) ?
N1 Zn1 N42 C41 . . . . -29.1(7) ?
Cl1 Zn1 N42 C41 . . . . 83.3(4) ?
Cl2 Zn1 N42 C41 . . . . -154.5(4) ?
C41 N42 C43 C44 . . . . 0.4(10) ?
Zn1 N42 C43 C44 . . . . 173.3(5) ?
N42 C43 C44 C45 . . . . -0.5(11) ?
C43 C44 C45 C46 . . . . -0.1(11) ?
C44 C45 C46 C41 . . . . 0.7(11) ?
N42 C41 C46 C45 . . . . -0.8(10) ?
C40 C41 C46 C45 . . . . -179.0(6) ?
