#------------------------------------------------------------------------------
#$Date: 2020-02-19 07:54:30 +0200 (Wed, 19 Feb 2020) $
#$Revision: 248282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/32/2243290.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_2243290
loop_
_publ_author_name
'Tesouro Vallina, Ana'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 The crystal structures and Hirshfeld surface analyses of a cadmium(II)
 and a zinc(II) mononuclear complex of the new tetrakis-substituted
 pyrazine ligand
 N,N',N'',N'''-[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(N-methylaniline)
;
_journal_coeditor_code           XI2022
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              410
_journal_page_last               416
_journal_paper_doi               10.1107/S2056989020001644
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn Cl2 (C36 H40 N6)], 0.6C H2 Cl2'
_chemical_formula_moiety         'C36 H40 Cl2 N6 Zn, 0.6(C H2 Cl2)'
_chemical_formula_sum            'C36.6 H41.2 Cl3.2 N6 Zn'
_chemical_formula_weight         743.99
_chemical_name_systematic
'Dichorido{N,N',N'',N'''-[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(N-methylaniline)-κ³N²,N¹,N⁶}zinc(II) dichloromethane 0.6-solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.222(8)
_cell_angle_beta                 100.313(8)
_cell_angle_gamma                107.580(7)
_cell_formula_units_Z            2
_cell_length_a                   11.9196(8)
_cell_length_b                   12.1208(8)
_cell_length_c                   13.9190(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1843.9(3)
_computing_cell_refinement
;
CELL in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_collection
;
EXPOSE in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_reduction
;
INTEGRATE in IPDS-I (Stoe & Cie, 2004)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL-2018/3 (Sheldrick, 2015), PLATON (Spek, 2009) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       'φ rotation'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14512
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.910
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       rod
_exptl_crystal_F_000             774.4
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3490
_reflns_number_total             6654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xi2022sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1843.9(2)
_cod_original_formula_sum        'C36.60 H41.20 Cl3.20 N6 Zn'
_cod_database_code               2243290
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.35680(4) 0.17960(5) 0.48236(4) 0.03370(16) Uani d 1 . .
Cl Cl1 0.26266(9) 0.31262(9) 0.48265(8) 0.0379(3) Uani d 1 . .
Cl Cl2 0.33732(10) 0.02609(9) 0.55847(8) 0.0383(3) Uani d 1 . .
N N1 0.4877(3) 0.2055(3) 0.4016(2) 0.0294(8) Uani d 1 . .
N N2 0.2552(3) 0.0630(3) 0.3191(2) 0.0354(8) Uani d 1 . .
N N3 0.6536(3) 0.0643(4) 0.1349(3) 0.0463(10) Uani d 1 . .
N N4 0.6673(3) 0.2247(3) 0.3005(2) 0.0353(9) Uani d 1 . .
N N5 0.5392(3) 0.3173(3) 0.5955(2) 0.0297(8) Uani d 1 . .
N N6 0.9012(3) 0.3813(4) 0.3867(3) 0.0440(10) Uani d 1 . .
C C1 0.4709(4) 0.1232(4) 0.3201(3) 0.0309(10) Uani d 1 . .
C C2 0.5649(4) 0.1337(4) 0.2698(3) 0.0318(10) Uani d 1 . .
C C3 0.3531(4) 0.0225(4) 0.2939(3) 0.0370(10) Uani d 1 . .
H H3A 0.332467 -0.012157 0.222331 0.044 Uiso calc 1 . .
H H3B 0.361523 -0.039048 0.330527 0.044 Uiso calc 1 . .
C C4 0.1483(4) -0.0309(4) 0.3234(3) 0.0380(11) Uani d 1 . .
C C5 0.1318(4) -0.1506(4) 0.2941(3) 0.0440(11) Uani d 1 . .
H H5 0.189961 -0.173802 0.267030 0.053 Uiso calc 1 . .
C C6 0.0295(4) -0.2354(5) 0.3049(3) 0.0524(13) Uani d 1 . .
H H6 0.020101 -0.315972 0.286843 0.063 Uiso calc 1 . .
C C7 -0.0586(5) -0.2035(6) 0.3417(4) 0.0615(15) Uani d 1 . .
H H7 -0.128003 -0.261909 0.348052 0.074 Uiso calc 1 . .
C C8 -0.0441(4) -0.0849(6) 0.3691(4) 0.0618(15) Uani d 1 . .
H H8 -0.104135 -0.062684 0.393942 0.074 Uiso calc 1 . .
C C9 0.0583(4) 0.0012(5) 0.3603(4) 0.0518(13) Uani d 1 . .
H H9 0.067382 0.081656 0.379134 0.062 Uiso calc 1 . .
C C10 0.2243(4) 0.1374(4) 0.2491(3) 0.0492(12) Uani d 1 . .
H H10C 0.195802 0.090689 0.181450 0.074 Uiso calc 1 . .
H H10B 0.295684 0.204609 0.253252 0.074 Uiso calc 1 . .
H H10A 0.161260 0.165493 0.267231 0.074 Uiso calc 1 . .
C C11 0.5545(4) 0.0370(4) 0.1832(3) 0.0458(12) Uani d 1 . .
H H11A 0.549429 -0.035832 0.207651 0.055 Uiso calc 1 . .
H H11B 0.479057 0.021761 0.133629 0.055 Uiso calc 1 . .
C C12 0.6568(4) 0.1362(4) 0.0662(3) 0.0447(12) Uani d 1 . .
C C13 0.7525(5) 0.1612(5) 0.0174(4) 0.0666(16) Uani d 1 . .
H H13 0.814974 0.129703 0.032399 0.080 Uiso calc 1 . .
C C14 0.7552(7) 0.2312(7) -0.0519(5) 0.087(2) Uani d 1 . .
H H14 0.820382 0.246888 -0.083057 0.105 Uiso calc 1 . .
C C15 0.6682(9) 0.2781(6) -0.0769(5) 0.098(3) Uani d 1 . .
H H15 0.671980 0.325867 -0.124647 0.117 Uiso calc 1 . .
C C16 0.5726(7) 0.2540(6) -0.0303(4) 0.086(2) Uani d 1 . .
H H16 0.510787 0.285978 -0.046768 0.103 Uiso calc 1 . .
C C17 0.5667(5) 0.1833(5) 0.0405(4) 0.0599(14) Uani d 1 . .
H H17 0.500786 0.167545 0.070873 0.072 Uiso calc 1 . .
C C18 0.7620(6) 0.0419(6) 0.1793(4) 0.086(2) Uani d 1 . .
H H18C 0.779738 -0.012043 0.130429 0.129 Uiso calc 1 . .
H H18B 0.749440 0.006775 0.236560 0.129 Uiso calc 1 . .
H H18A 0.829462 0.115809 0.200454 0.129 Uiso calc 1 . .
C C21 0.5910(4) 0.2969(4) 0.4341(3) 0.0288(9) Uani d 1 . .
C C22 0.6828(3) 0.3080(4) 0.3814(3) 0.0310(10) Uani d 1 . .
C C23 0.5972(4) 0.3833(4) 0.5261(3) 0.0324(10) Uani d 1 . .
H H23A 0.681896 0.429429 0.558643 0.039 Uiso calc 1 . .
H H23B 0.555559 0.438161 0.507247 0.039 Uiso calc 1 . .
C C24 0.5072(4) 0.3885(4) 0.6722(3) 0.0317(10) Uani d 1 . .
C C25 0.5468(4) 0.5100(4) 0.6919(3) 0.0362(10) Uani d 1 . .
H H25 0.599552 0.551869 0.656583 0.043 Uiso calc 1 . .
C C26 0.5080(4) 0.5711(4) 0.7651(3) 0.0448(12) Uani d 1 . .
H H26 0.533850 0.654230 0.778053 0.054 Uiso calc 1 . .
C C27 0.4327(4) 0.5106(5) 0.8179(3) 0.0487(13) Uani d 1 . .
H H27 0.407923 0.552419 0.867503 0.058 Uiso calc 1 . .
C C28 0.3934(4) 0.3893(5) 0.7988(3) 0.0489(12) Uani d 1 . .
H H28 0.341885 0.347757 0.835120 0.059 Uiso calc 1 . .
C C29 0.4302(4) 0.3282(4) 0.7255(3) 0.0440(12) Uani d 1 . .
H H29 0.402641 0.245046 0.711871 0.053 Uiso calc 1 . .
C C30 0.6175(4) 0.2547(4) 0.6402(3) 0.0432(12) Uani d 1 . .
H H30C 0.693683 0.312083 0.679612 0.065 Uiso calc 1 . .
H H30B 0.632752 0.203586 0.587463 0.065 Uiso calc 1 . .
H H30A 0.577342 0.207377 0.682678 0.065 Uiso calc 1 . .
C C31 0.7994(4) 0.4100(4) 0.4112(3) 0.0463(12) Uani d 1 . .
H H31A 0.788908 0.473627 0.378260 0.056 Uiso calc 1 . .
H H31B 0.817746 0.440047 0.483454 0.056 Uiso calc 1 . .
C C32 0.9419(4) 0.4069(4) 0.3029(3) 0.0368(10) Uani d 1 . .
C C33 1.0564(4) 0.4040(5) 0.2933(3) 0.0509(13) Uani d 1 . .
H H33 1.103887 0.380026 0.342028 0.061 Uiso calc 1 . .
C C34 1.0987(5) 0.4367(6) 0.2120(4) 0.0689(17) Uani d 1 . .
H H34 1.175749 0.434902 0.207024 0.083 Uiso calc 1 . .
C C35 1.0337(5) 0.4715(5) 0.1385(4) 0.0710(17) Uani d 1 . .
H H35 1.065545 0.495398 0.084821 0.085 Uiso calc 1 . .
C C36 0.9177(5) 0.4703(5) 0.1459(4) 0.0608(14) Uani d 1 . .
H H36 0.869357 0.490972 0.095273 0.073 Uiso calc 1 . .
C C37 0.8741(4) 0.4395(4) 0.2261(3) 0.0480(12) Uani d 1 . .
H H37 0.796333 0.440162 0.229773 0.058 Uiso calc 1 . .
C C38 0.9460(5) 0.3087(5) 0.4473(4) 0.0611(15) Uani d 1 . .
H H38C 0.951629 0.241231 0.404214 0.092 Uiso calc 1 . .
H H38B 0.890860 0.281192 0.489074 0.092 Uiso calc 1 . .
H H38A 1.025495 0.355234 0.489222 0.092 Uiso calc 1 . .
C C40 0.1063(10) 0.2516(11) 0.9543(8) 0.095(4) Uani d 0.6 . .
H H40A 0.053445 0.294842 0.973082 0.114 Uiso calc 0.6 . .
H H40B 0.103192 0.249458 0.883154 0.114 Uiso calc 0.6 . .
Cl Cl3 0.2564(2) 0.3346(3) 1.02194(16) 0.0912(10) Uani d 0.6 . .
Cl Cl4 0.0491(3) 0.1163(3) 0.9673(2) 0.1003(10) Uani d 0.6 . .
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'
Zn Zn 0.2839 1.4301 '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'
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
N1 Zn1 N2 . . 75.02(12) y
N1 Zn1 N5 . . 74.23(12) y
N2 Zn1 N5 . . 149.21(11) y
N1 Zn1 Cl1 . . 114.15(9) y
N1 Zn1 Cl2 . . 114.68(9) y
Cl1 Zn1 N2 . . 98.12(8) y
Cl2 Zn1 N2 . . 95.70(9) y
Cl1 Zn1 N5 . . 93.02(7) y
Cl2 Zn1 N5 . . 98.34(8) y
Cl1 Zn1 Cl2 . . 131.14(4) y
C21 N1 C1 . . 120.8(3) ?
C21 N1 Zn1 . . 120.7(2) ?
C1 N1 Zn1 . . 118.3(3) ?
C4 N2 C3 . . 114.5(3) ?
C4 N2 C10 . . 111.2(3) ?
C3 N2 C10 . . 109.9(3) ?
C4 N2 Zn1 . . 110.2(2) ?
C3 N2 Zn1 . . 99.2(2) ?
C10 N2 Zn1 . . 111.3(3) ?
C12 N3 C18 . . 120.4(4) ?
C12 N3 C11 . . 120.1(4) ?
C18 N3 C11 . . 117.4(4) ?
C2 N4 C22 . . 119.8(3) ?
C24 N5 C30 . . 111.1(3) ?
C24 N5 C23 . . 114.7(3) ?
C30 N5 C23 . . 109.3(3) ?
C24 N5 Zn1 . . 109.4(2) ?
C30 N5 Zn1 . . 111.1(3) ?
C23 N5 Zn1 . . 100.9(2) ?
C32 N6 C31 . . 122.1(4) ?
C32 N6 C38 . . 122.1(3) ?
C31 N6 C38 . . 115.2(4) ?
N1 C1 C2 . . 118.9(4) ?
N1 C1 C3 . . 115.6(3) ?
C2 C1 C3 . . 125.4(4) ?
N4 C2 C1 . . 120.9(4) ?
N4 C2 C11 . . 118.2(3) ?
C1 C2 C11 . . 120.7(4) ?
N2 C3 C1 . . 110.9(3) ?
N2 C3 H3A . . 109.5 ?
C1 C3 H3A . . 109.5 ?
N2 C3 H3B . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C5 C4 C9 . . 118.8(4) ?
C5 C4 N2 . . 123.3(4) ?
C9 C4 N2 . . 117.8(4) ?
C6 C5 C4 . . 120.0(4) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C7 C6 C5 . . 121.1(5) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C6 C7 C8 . . 119.4(5) ?
C6 C7 H7 . . 120.3 ?
C8 C7 H7 . . 120.3 ?
C7 C8 C9 . . 120.5(5) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C8 C9 C4 . . 120.3(5) ?
C8 C9 H9 . . 119.9 ?
C4 C9 H9 . . 119.9 ?
N2 C10 H10C . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10C C10 H10B . . 109.5 ?
N2 C10 H10A . . 109.5 ?
H10C C10 H10A . . 109.5 ?
H10B C10 H10A . . 109.5 ?
N3 C11 C2 . . 114.2(4) ?
N3 C11 H11A . . 108.7 ?
C2 C11 H11A . . 108.7 ?
N3 C11 H11B . . 108.7 ?
C2 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C17 C12 N3 . . 122.3(4) ?
C17 C12 C13 . . 117.4(5) ?
N3 C12 C13 . . 120.3(4) ?
C14 C13 C12 . . 120.5(6) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C15 C14 C13 . . 122.5(6) ?
C15 C14 H14 . . 118.8 ?
C13 C14 H14 . . 118.8 ?
C14 C15 C16 . . 118.0(6) ?
C14 C15 H15 . . 121.0 ?
C16 C15 H15 . . 121.0 ?
C17 C16 C15 . . 121.2(6) ?
C17 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
C12 C17 C16 . . 120.4(6) ?
C12 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
N3 C18 H18C . . 109.5 ?
N3 C18 H18B . . 109.5 ?
H18C C18 H18B . . 109.5 ?
N3 C18 H18A . . 109.5 ?
H18C C18 H18A . . 109.5 ?
H18B C18 H18A . . 109.5 ?
N1 C21 C22 . . 119.6(3) ?
N1 C21 C23 . . 115.2(3) ?
C22 C21 C23 . . 125.1(4) ?
N4 C22 C21 . . 119.8(4) ?
N4 C22 C31 . . 117.4(3) ?
C21 C22 C31 . . 122.8(4) ?
N5 C23 C21 . . 109.2(3) ?
N5 C23 H23A . . 109.8 ?
C21 C23 H23A . . 109.8 ?
N5 C23 H23B . . 109.8 ?
C21 C23 H23B . . 109.8 ?
H23A C23 H23B . . 108.3 ?
C25 C24 C29 . . 119.5(4) ?
C25 C24 N5 . . 123.5(4) ?
C29 C24 N5 . . 117.0(4) ?
C24 C25 C26 . . 119.4(4) ?
C24 C25 H25 . . 120.3 ?
C26 C25 H25 . . 120.3 ?
C27 C26 C25 . . 120.5(4) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C28 C27 C26 . . 120.2(4) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C29 . . 119.6(4) ?
C27 C28 H28 . . 120.2 ?
C29 C28 H28 . . 120.2 ?
C28 C29 C24 . . 120.7(4) ?
C28 C29 H29 . . 119.6 ?
C24 C29 H29 . . 119.6 ?
N5 C30 H30C . . 109.5 ?
N5 C30 H30B . . 109.5 ?
H30C C30 H30B . . 109.5 ?
N5 C30 H30A . . 109.5 ?
H30C C30 H30A . . 109.5 ?
H30B C30 H30A . . 109.5 ?
N6 C31 C22 . . 114.2(4) ?
N6 C31 H31A . . 108.7 ?
C22 C31 H31A . . 108.7 ?
N6 C31 H31B . . 108.7 ?
C22 C31 H31B . . 108.7 ?
H31A C31 H31B . . 107.6 ?
N6 C32 C37 . . 122.3(4) ?
N6 C32 C33 . . 120.4(4) ?
C37 C32 C33 . . 117.3(4) ?
C34 C33 C32 . . 119.6(5) ?
C34 C33 H33 . . 120.2 ?
C32 C33 H33 . . 120.2 ?
C35 C34 C33 . . 122.9(5) ?
C35 C34 H34 . . 118.5 ?
C33 C34 H34 . . 118.5 ?
C34 C35 C36 . . 117.6(5) ?
C34 C35 H35 . . 121.2 ?
C36 C35 H35 . . 121.2 ?
C37 C36 C35 . . 120.6(5) ?
C37 C36 H36 . . 119.7 ?
C35 C36 H36 . . 119.7 ?
C36 C37 C32 . . 121.9(5) ?
C36 C37 H37 . . 119.1 ?
C32 C37 H37 . . 119.1 ?
N6 C38 H38C . . 109.5 ?
N6 C38 H38B . . 109.5 ?
H38C C38 H38B . . 109.5 ?
N6 C38 H38A . . 109.5 ?
H38C C38 H38A . . 109.5 ?
H38B C38 H38A . . 109.5 ?
Cl4 C40 Cl3 . . 118.1(6) ?
Cl4 C40 H40A . . 107.8 ?
Cl3 C40 H40A . . 107.8 ?
Cl4 C40 H40B . . 107.8 ?
Cl3 C40 H40B . . 107.8 ?
H40A C40 H40B . . 107.1 ?
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
Zn1 N1 . 2.057(3) y
Zn1 N2 . 2.385(3) y
Zn1 N5 . 2.413(3) y
Zn1 Cl1 . 2.2251(10) y
Zn1 Cl2 . 2.2425(11) y
N1 C21 . 1.334(5) ?
N1 C1 . 1.340(5) ?
N2 C4 . 1.446(5) ?
N2 C3 . 1.473(5) ?
N2 C10 . 1.491(5) ?
N3 C12 . 1.381(6) ?
N3 C18 . 1.449(6) ?
N3 C11 . 1.438(5) ?
N4 C2 . 1.325(5) ?
N4 C22 . 1.345(5) ?
N5 C24 . 1.453(5) ?
N5 C30 . 1.480(5) ?
N5 C23 . 1.476(5) ?
N6 C32 . 1.380(5) ?
N6 C31 . 1.441(5) ?
N6 C38 . 1.451(6) ?
C1 C2 . 1.408(5) ?
C1 C3 . 1.500(6) ?
C2 C11 . 1.516(5) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C4 C5 . 1.393(6) ?
C4 C9 . 1.400(6) ?
C5 C6 . 1.385(6) ?
C5 H5 . 0.9400 ?
C6 C7 . 1.376(7) ?
C6 H6 . 0.9400 ?
C7 C8 . 1.383(8) ?
C7 H7 . 0.9400 ?
C8 C9 . 1.384(7) ?
C8 H8 . 0.9400 ?
C9 H9 . 0.9400 ?
C10 H10C . 0.9700 ?
C10 H10B . 0.9700 ?
C10 H10A . 0.9700 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C12 C17 . 1.378(6) ?
C12 C13 . 1.408(7) ?
C13 C14 . 1.370(9) ?
C13 H13 . 0.9400 ?
C14 C15 . 1.343(9) ?
C14 H14 . 0.9400 ?
C15 C16 . 1.386(10) ?
C15 H15 . 0.9400 ?
C16 C17 . 1.394(8) ?
C16 H16 . 0.9400 ?
C17 H17 . 0.9400 ?
C18 H18C . 0.9700 ?
C18 H18B . 0.9700 ?
C18 H18A . 0.9700 ?
C21 C22 . 1.407(5) ?
C21 C23 . 1.509(5) ?
C22 C31 . 1.497(6) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C24 C25 . 1.373(6) ?
C24 C29 . 1.386(6) ?
C25 C26 . 1.399(5) ?
C25 H25 . 0.9400 ?
C26 C27 . 1.371(7) ?
C26 H26 . 0.9400 ?
C27 C28 . 1.371(7) ?
C27 H27 . 0.9400 ?
C28 C29 . 1.385(6) ?
C28 H28 . 0.9400 ?
C29 H29 . 0.9400 ?
C30 H30C . 0.9700 ?
C30 H30B . 0.9700 ?
C30 H30A . 0.9700 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C32 C37 . 1.399(6) ?
C32 C33 . 1.404(6) ?
C33 C34 . 1.380(7) ?
C33 H33 . 0.9400 ?
C34 C35 . 1.365(7) ?
C34 H34 . 0.9400 ?
C35 C36 . 1.401(7) ?
C35 H35 . 0.9400 ?
C36 C37 . 1.365(7) ?
C36 H36 . 0.9400 ?
C37 H37 . 0.9400 ?
C38 H38C . 0.9700 ?
C38 H38B . 0.9700 ?
C38 H38A . 0.9700 ?
C40 Cl4 . 1.625(12) ?
C40 Cl3 . 1.772(11) ?
C40 H40A . 0.9800 ?
C40 H40B . 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
C6 H6 C<i>g</i>7 1_445 0.94 2.88 3.814(6) 177
C11 H11<i>B</i> C<i>g</i>5 2_655 0.98 2.90 3.540(5) 124
C26 H26 C<i>g</i>3 2_666 0.94 2.95 3.544(5) 122
Zn1 Cl2 C<i>g</i>3 2_656 2.2425(11) 3.683(2) 5.8035(19) 155.96(6)
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
C21 N1 C1 C2 . . . . 0.9(5) ?
Zn1 N1 C1 C2 . . . . -173.8(3) ?
C21 N1 C1 C3 . . . . 177.6(3) ?
Zn1 N1 C1 C3 . . . . 2.8(4) ?
C22 N4 C2 C1 . . . . 0.6(6) ?
C22 N4 C2 C11 . . . . -175.4(4) ?
N1 C1 C2 N4 . . . . -1.7(6) ?
C3 C1 C2 N4 . . . . -178.0(4) ?
N1 C1 C2 C11 . . . . 174.2(4) ?
C3 C1 C2 C11 . . . . -2.0(6) ?
C4 N2 C3 C1 . . . . -163.3(3) ?
C10 N2 C3 C1 . . . . 70.8(4) ?
Zn1 N2 C3 C1 . . . . -46.0(3) ?
N1 C1 C3 N2 . . . . 34.4(5) ?
C2 C1 C3 N2 . . . . -149.2(4) ?
C3 N2 C4 C5 . . . . -7.8(6) ?
C10 N2 C4 C5 . . . . 117.5(4) ?
Zn1 N2 C4 C5 . . . . -118.6(4) ?
C3 N2 C4 C9 . . . . 171.3(4) ?
C10 N2 C4 C9 . . . . -63.5(5) ?
Zn1 N2 C4 C9 . . . . 60.4(4) ?
C9 C4 C5 C6 . . . . -2.2(6) ?
N2 C4 C5 C6 . . . . 176.9(4) ?
C4 C5 C6 C7 . . . . 1.9(7) ?
C5 C6 C7 C8 . . . . -0.6(7) ?
C6 C7 C8 C9 . . . . -0.3(8) ?
C7 C8 C9 C4 . . . . 0.0(8) ?
C5 C4 C9 C8 . . . . 1.2(7) ?
N2 C4 C9 C8 . . . . -177.9(4) ?
C12 N3 C11 C2 . . . . -80.2(5) ?
C18 N3 C11 C2 . . . . 83.5(5) ?
N4 C2 C11 N3 . . . . -8.2(6) ?
C1 C2 C11 N3 . . . . 175.7(4) ?
C18 N3 C12 C17 . . . . -163.8(5) ?
C11 N3 C12 C17 . . . . -0.6(7) ?
C18 N3 C12 C13 . . . . 18.0(7) ?
C11 N3 C12 C13 . . . . -178.8(4) ?
C17 C12 C13 C14 . . . . 0.8(8) ?
N3 C12 C13 C14 . . . . 179.1(5) ?
C12 C13 C14 C15 . . . . -0.4(10) ?
C13 C14 C15 C16 . . . . 0.0(10) ?
C14 C15 C16 C17 . . . . 0.0(9) ?
N3 C12 C17 C16 . . . . -179.1(5) ?
C13 C12 C17 C16 . . . . -0.8(7) ?
C15 C16 C17 C12 . . . . 0.4(8) ?
C1 N1 C21 C22 . . . . 0.8(5) ?
Zn1 N1 C21 C22 . . . . 175.4(3) ?
C1 N1 C21 C23 . . . . 179.5(3) ?
Zn1 N1 C21 C23 . . . . -5.9(4) ?
C2 N4 C22 C21 . . . . 1.2(6) ?
C2 N4 C22 C31 . . . . -178.7(4) ?
N1 C21 C22 N4 . . . . -1.9(5) ?
C23 C21 C22 N4 . . . . 179.6(3) ?
N1 C21 C22 C31 . . . . 178.0(4) ?
C23 C21 C22 C31 . . . . -0.5(6) ?
C24 N5 C23 C21 . . . . -162.9(3) ?
C30 N5 C23 C21 . . . . 71.6(4) ?
Zn1 N5 C23 C21 . . . . -45.5(3) ?
N1 C21 C23 N5 . . . . 39.1(4) ?
C22 C21 C23 N5 . . . . -142.4(4) ?
C30 N5 C24 C25 . . . . 112.7(4) ?
C23 N5 C24 C25 . . . . -11.8(5) ?
Zn1 N5 C24 C25 . . . . -124.3(3) ?
C30 N5 C24 C29 . . . . -68.9(5) ?
C23 N5 C24 C29 . . . . 166.6(3) ?
Zn1 N5 C24 C29 . . . . 54.1(4) ?
C29 C24 C25 C26 . . . . -0.5(6) ?
N5 C24 C25 C26 . . . . 177.9(4) ?
C24 C25 C26 C27 . . . . 1.1(6) ?
C25 C26 C27 C28 . . . . -0.8(7) ?
C26 C27 C28 C29 . . . . -0.1(7) ?
C27 C28 C29 C24 . . . . 0.7(7) ?
C25 C24 C29 C28 . . . . -0.3(6) ?
N5 C24 C29 C28 . . . . -178.9(4) ?
C32 N6 C31 C22 . . . . 99.2(5) ?
C38 N6 C31 C22 . . . . -72.1(5) ?
N4 C22 C31 N6 . . . . -30.4(6) ?
C21 C22 C31 N6 . . . . 149.7(4) ?
C31 N6 C32 C37 . . . . -13.3(7) ?
C38 N6 C32 C37 . . . . 157.3(5) ?
C31 N6 C32 C33 . . . . 164.9(4) ?
C38 N6 C32 C33 . . . . -24.5(7) ?
N6 C32 C33 C34 . . . . -176.1(5) ?
C37 C32 C33 C34 . . . . 2.2(7) ?
C32 C33 C34 C35 . . . . -0.5(9) ?
C33 C34 C35 C36 . . . . -1.8(9) ?
C34 C35 C36 C37 . . . . 2.3(9) ?
C35 C36 C37 C32 . . . . -0.7(8) ?
N6 C32 C37 C36 . . . . 176.7(5) ?
C33 C32 C37 C36 . . . . -1.6(7) ?

_cod_database_fobs_code 2243290
