#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/39/4343990.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_4343990
loop_
_publ_author_name
'Kumar, Sushil'
'Mandon, Dominique'
_publ_section_title
;
 Versatile Coordination Mode of a New Pyridine-Based Ditopic Ligand with
 Transition Metals: From Regular Pyridine to Alkyne and Alkenyl Bindings
 and Indolizinium Formation.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7481
_journal_page_last               7491
_journal_paper_doi               10.1021/acs.inorgchem.5b01096
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
;
C38 H32 Cl4 N6 Zn2, 2(C H2 Cl2)
;
_chemical_formula_sum            'C40 H36 Cl8 N6 Zn2'
_chemical_formula_weight         1015.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-12T13:43:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.927(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0317(8)
_cell_length_b                   21.8566(6)
_cell_length_c                   16.6332(5)
_cell_measurement_reflns_used    13110
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.6271
_cell_measurement_theta_min      2.8207
_cell_volume                     8704.3(5)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0138360084
_diffrn_orient_matrix_UB_12      0.0121086346
_diffrn_orient_matrix_UB_13      -0.0324476191
_diffrn_orient_matrix_UB_21      -0.0135003819
_diffrn_orient_matrix_UB_22      0.0285007757
_diffrn_orient_matrix_UB_23      0.0044695213
_diffrn_orient_matrix_UB_31      0.0224358278
_diffrn_orient_matrix_UB_32      0.0096700833
_diffrn_orient_matrix_UB_33      0.0275256225
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33324
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated parallelepiped'
_exptl_crystal_F_000             4112
_exptl_crystal_recrystallization_method
;
by slow diffusion of diethylether into a solution of compound in
dichloromethane-methanol mixture at room temperature
;
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.47
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8894
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1060P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                6289
_reflns_number_total             8894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01096_si_003.cif
_cod_data_source_block           sk-5b0
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343989--4343994.cif.
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4343990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.29641(17) 0.39118(18) 0.1490(2) 0.0205(8) Uani 1 1 d .
C2 C 0.27465(17) 0.41607(18) 0.0642(2) 0.0212(8) Uani 1 1 d .
H2A H 0.3068 0.4203 0.0312 0.025 Uiso 1 1 calc R
H2B H 0.2489 0.3855 0.0376 0.025 Uiso 1 1 calc R
C3 C 0.24475(17) 0.47665(18) 0.0650(2) 0.0226(9) Uani 1 1 d .
C4 C 0.18712(18) 0.4791(2) 0.0645(3) 0.0289(10) Uani 1 1 d .
H4 H 0.1661 0.4424 0.0656 0.035 Uiso 1 1 calc R
C5 C 0.1603(2) 0.5350(2) 0.0623(3) 0.0343(11) Uani 1 1 d .
H5 H 0.1208 0.5372 0.0615 0.041 Uiso 1 1 calc R
C6 C 0.1923(2) 0.5881(2) 0.0613(3) 0.0347(11) Uani 1 1 d .
H6 H 0.1751 0.6272 0.0597 0.042 Uiso 1 1 calc R
C7 C 0.24807(19) 0.5828(2) 0.0628(3) 0.0321(10) Uani 1 1 d .
H7 H 0.2697 0.6191 0.0632 0.039 Uiso 1 1 calc R
C8 C 0.34595(18) 0.43001(18) 0.1894(3) 0.0248(9) Uani 1 1 d .
H8A H 0.3351 0.4737 0.1885 0.03 Uiso 1 1 calc R
H8B H 0.3533 0.4174 0.2465 0.03 Uiso 1 1 calc R
C9 C 0.39826(17) 0.42255(19) 0.1475(3) 0.0263(9) Uani 1 1 d .
C10 C 0.43706(19) 0.3779(2) 0.1717(3) 0.0347(11) Uani 1 1 d .
H10 H 0.4314 0.3525 0.2167 0.042 Uiso 1 1 calc R
C11 C 0.4838(2) 0.3703(2) 0.1306(3) 0.0400(12) Uani 1 1 d .
H11 H 0.5107 0.34 0.1474 0.048 Uiso 1 1 calc R
C12 C 0.49147(19) 0.4066(2) 0.0650(3) 0.0364(11) Uani 1 1 d .
H12 H 0.5233 0.4019 0.0355 0.044 Uiso 1 1 calc R
C13 C 0.45155(18) 0.4502(2) 0.0435(3) 0.0336(10) Uani 1 1 d .
H13 H 0.4564 0.4753 -0.002 0.04 Uiso 1 1 calc R
C14 C 0.24686(18) 0.38718(18) 0.2029(2) 0.0236(9) Uani 1 1 d .
C15 C 0.20650(16) 0.34958(17) 0.1751(2) 0.0200(8) Uani 1 1 d .
H15 H 0.2087 0.328 0.1259 0.024 Uiso 1 1 calc R
C16 C 0.1634(2) 0.3430(2) 0.2175(3) 0.0426(12) Uani 1 1 d .
H18 H 0.1342 0.3164 0.1973 0.051 Uiso 1 1 calc R
C17 C 0.1582(2) 0.3723(2) 0.2893(3) 0.0487(14) Uani 1 1 d .
H17 H 0.1265 0.3657 0.3188 0.058 Uiso 1 1 calc R
C18 C 0.1994(2) 0.4109(3) 0.3170(3) 0.0485(14) Uani 1 1 d .
H16 H 0.1969 0.4321 0.3664 0.058 Uiso 1 1 calc R
C19 C 0.31528(17) 0.32786(19) 0.1366(2) 0.0229(9) Uani 1 1 d .
C20 C 0.32848(16) 0.27597(18) 0.1271(2) 0.0208(8) Uani 1 1 d .
C21 C 0.34139(16) 0.21062(18) 0.1160(2) 0.0214(8) Uani 1 1 d .
C22 C 0.39917(17) 0.1963(2) 0.1643(3) 0.0260(9) Uani 1 1 d .
H22A H 0.4292 0.217 0.1374 0.031 Uiso 1 1 calc R
H22B H 0.399 0.2135 0.2193 0.031 Uiso 1 1 calc R
C23 C 0.41236(17) 0.12875(19) 0.1708(3) 0.0256(9) Uani 1 1 d .
C24 C 0.4003(2) 0.0956(2) 0.2374(3) 0.0372(11) Uani 1 1 d .
H24 H 0.3838 0.1154 0.2803 0.045 Uiso 1 1 calc R
C25 C 0.4121(2) 0.0335(2) 0.2429(3) 0.0458(13) Uani 1 1 d .
H25 H 0.4039 0.0105 0.2889 0.055 Uiso 1 1 calc R
C26 C 0.4358(2) 0.0064(2) 0.1802(3) 0.0418(12) Uani 1 1 d .
H26 H 0.444 -0.0362 0.1816 0.05 Uiso 1 1 calc R
C27 C 0.4477(2) 0.0411(2) 0.1152(3) 0.0374(11) Uani 1 1 d .
H27 H 0.4644 0.0219 0.072 0.045 Uiso 1 1 calc R
C28 C 0.34274(17) 0.19844(18) 0.0243(2) 0.0211(8) Uani 1 1 d .
H28A H 0.3551 0.1558 0.0166 0.025 Uiso 1 1 calc R
H28B H 0.3043 0.2023 -0.0019 0.025 Uiso 1 1 calc R
C29 C 0.38031(17) 0.24071(18) -0.0171(2) 0.0225(9) Uani 1 1 d .
C30 C 0.35969(18) 0.2941(2) -0.0536(3) 0.0291(10) Uani 1 1 d .
H30 H 0.3211 0.3038 -0.0538 0.035 Uiso 1 1 calc R
C31 C 0.3955(2) 0.3335(2) -0.0900(3) 0.0350(11) Uani 1 1 d .
H31 H 0.3817 0.3699 -0.1158 0.042 Uiso 1 1 calc R
C32 C 0.4510(2) 0.3188(2) -0.0882(3) 0.0334(10) Uani 1 1 d .
H32 H 0.4765 0.3452 -0.1117 0.04 Uiso 1 1 calc R
C33 C 0.46919(19) 0.2650(2) -0.0517(3) 0.0307(10) Uani 1 1 d .
H33 H 0.5077 0.2548 -0.0506 0.037 Uiso 1 1 calc R
C34 C 0.29575(17) 0.17185(19) 0.1505(2) 0.0241(9) Uani 1 1 d .
C35 C 0.2663(2) 0.1921(2) 0.2123(3) 0.0339(11) Uani 1 1 d .
H35 H 0.2727 0.2318 0.2343 0.041 Uiso 1 1 calc R
C36 C 0.2274(2) 0.1540(2) 0.2420(3) 0.0391(12) Uani 1 1 d .
H36 H 0.2068 0.1669 0.2853 0.047 Uiso 1 1 calc R
C37 C 0.2185(2) 0.0969(2) 0.2085(3) 0.0435(13) Uani 1 1 d .
H37 H 0.1918 0.0697 0.2277 0.052 Uiso 1 1 calc R
C38 C 0.2496(2) 0.0801(2) 0.1461(3) 0.0380(12) Uani 1 1 d .
H38 H 0.2434 0.0407 0.1229 0.046 Uiso 1 1 calc R
N1 N 0.27511(15) 0.52832(15) 0.0637(2) 0.0255(8) Uani 1 1 d .
N2 N 0.40606(15) 0.45878(15) 0.0838(2) 0.0266(8) Uani 1 1 d .
N3 N 0.2450(2) 0.4195(2) 0.2737(3) 0.0518(12) Uani 1 1 d .
N21 N 0.43663(15) 0.10156(16) 0.1101(2) 0.0280(8) Uani 1 1 d .
N22 N 0.43451(14) 0.22635(15) -0.0174(2) 0.0237(7) Uani 1 1 d .
N23 N 0.28811(16) 0.11634(16) 0.1161(2) 0.0284(8) Uani 1 1 d .
Cl1 Cl 0.39015(5) 0.61728(5) 0.10750(8) 0.0437(3) Uani 1 1 d .
Cl2 Cl 0.36084(5) 0.53284(6) -0.08793(7) 0.0397(3) Uani 1 1 d .
Cl3 Cl 0.45419(6) 0.08351(6) -0.09323(8) 0.0449(3) Uani 1 1 d .
Cl4 Cl 0.55825(6) 0.16124(8) 0.05506(12) 0.0724(5) Uani 1 1 d .
Zn1 Zn 0.35802(2) 0.53245(2) 0.04580(3) 0.02553(15) Uani 1 1 d .
Zn2 Zn 0.46926(2) 0.14346(2) 0.01543(3) 0.02923(16) Uani 1 1 d .
C40 C 0.3578(7) 0.2971(5) 0.4335(8) 0.166(5) Uani 1 1 d U
H40A H 0.3626 0.3394 0.4542 0.199 Uiso 1 1 calc R
H40B H 0.3873 0.2714 0.4616 0.199 Uiso 1 1 calc R
Cl5 Cl 0.3648(2) 0.29664(15) 0.3377(2) 0.1739(16) Uani 1 1 d U
Cl6 Cl 0.2902(3) 0.2688(3) 0.4555(5) 0.348(5) Uani 1 1 d U
C42 C 0 0.0764(3) 0.25 0.0350(15) Uani 1 2 d S
H42A H 0.0232 0.1031 0.2875 0.042 Uiso 0.5 1 calc PR
H42B H -0.0232 0.1031 0.2125 0.042 Uiso 0.5 1 calc PR
Cl8 Cl 0.04394(6) 0.03095(6) 0.19438(8) 0.0428(3) Uani 1 1 d .
C41 C 0 0.2955(4) 0.25 0.061(2) Uani 1 2 d S
H41A H -0.0134 0.3221 0.2925 0.074 Uiso 0.5 1 calc PR
H41B H 0.0134 0.3221 0.2075 0.074 Uiso 0.5 1 calc PR
Cl7 Cl 0.05556(6) 0.24924(7) 0.29182(9) 0.0560(4) Uani 1 1 d .
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 0 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.07
-1 -1 1 0.07
1 -1 -1 0.06
-1 1 1 0.07
-1 0 0 0.13
1 0 0 0.14
1 1 1 0.16
-1 -1 -1 0.135
-1 1 -1 0.14
1 -1 1 0.15
-1 -2 0 0.11
-5 -3 1 0.115
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C19 C1 C14 106.7(3) .
C19 C1 C2 106.5(3) .
C14 C1 C2 109.1(3) .
C19 C1 C8 109.7(3) .
C14 C1 C8 112.0(3) .
C2 C1 C8 112.5(3) .
C3 C2 C1 115.0(3) .
C3 C2 H2A 108.5 .
C1 C2 H2A 108.5 .
C3 C2 H2B 108.5 .
C1 C2 H2B 108.5 .
H2A C2 H2B 107.5 .
N1 C3 C4 120.7(4) .
N1 C3 C2 118.5(4) .
C4 C3 C2 120.7(4) .
C5 C4 C3 119.9(4) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
C4 C5 C6 118.7(4) .
C4 C5 H5 120.6 .
C6 C5 H5 120.6 .
C7 C6 C5 118.6(4) .
C7 C6 H6 120.7 .
C5 C6 H6 120.7 .
C6 C7 N1 123.5(4) .
C6 C7 H7 118.2 .
N1 C7 H7 118.2 .
C9 C8 C1 112.3(3) .
C9 C8 H8A 109.2 .
C1 C8 H8A 109.2 .
C9 C8 H8B 109.2 .
C1 C8 H8B 109.2 .
H8A C8 H8B 107.9 .
N2 C9 C10 120.5(4) .
N2 C9 C8 118.7(4) .
C10 C9 C8 120.8(4) .
C11 C10 C9 119.8(5) .
C11 C10 H10 120.1 .
C9 C10 H10 120.1 .
C10 C11 C12 119.8(4) .
C10 C11 H11 120.1 .
C12 C11 H11 120.1 .
C11 C12 C13 117.9(4) .
C11 C12 H12 121.1 .
C13 C12 H12 121.1 .
N2 C13 C12 123.0(5) .
N2 C13 H13 118.5 .
C12 C13 H13 118.5 .
C15 C14 N3 122.7(4) .
C15 C14 C1 114.1(3) .
N3 C14 C1 123.2(4) .
C16 C15 C14 118.1(4) .
C16 C15 H15 121 .
C14 C15 H15 121 .
C15 C16 C17 123.6(5) .
C15 C16 H18 118.2 .
C17 C16 H18 118.2 .
C18 C17 C16 117.9(5) .
C18 C17 H17 121 .
C16 C17 H17 121 .
C17 C18 N3 120.1(5) .
C17 C18 H16 120 .
N3 C18 H16 120 .
C20 C19 C1 177.5(4) .
C19 C20 C21 176.6(4) .
C20 C21 C34 108.8(3) .
C20 C21 C28 108.1(3) .
C34 C21 C28 110.4(3) .
C20 C21 C22 108.3(3) .
C34 C21 C22 109.1(3) .
C28 C21 C22 112.0(3) .
C23 C22 C21 113.7(3) .
C23 C22 H22A 108.8 .
C21 C22 H22A 108.8 .
C23 C22 H22B 108.8 .
C21 C22 H22B 108.8 .
H22A C22 H22B 107.7 .
N21 C23 C24 120.4(4) .
N21 C23 C22 118.7(4) .
C24 C23 C22 121.0(4) .
C23 C24 C25 120.8(5) .
C23 C24 H24 119.6 .
C25 C24 H24 119.6 .
C26 C25 C24 118.0(5) .
C26 C25 H25 121 .
C24 C25 H25 121 .
C25 C26 C27 119.4(5) .
C25 C26 H26 120.3 .
C27 C26 H26 120.3 .
N21 C27 C26 122.6(5) .
N21 C27 H27 118.7 .
C26 C27 H27 118.7 .
C29 C28 C21 114.2(3) .
C29 C28 H28A 108.7 .
C21 C28 H28A 108.7 .
C29 C28 H28B 108.7 .
C21 C28 H28B 108.7 .
H28A C28 H28B 107.6 .
N22 C29 C30 120.3(4) .
N22 C29 C28 118.8(4) .
C30 C29 C28 120.9(4) .
C29 C30 C31 120.0(4) .
C29 C30 H30 120 .
C31 C30 H30 120 .
C32 C31 C30 118.9(4) .
C32 C31 H31 120.6 .
C30 C31 H31 120.6 .
C31 C32 C33 118.8(4) .
C31 C32 H32 120.6 .
C33 C32 H32 120.6 .
N22 C33 C32 122.5(4) .
N22 C33 H33 118.7 .
C32 C33 H33 118.7 .
N23 C34 C35 123.3(4) .
N23 C34 C21 114.4(4) .
C35 C34 C21 122.2(4) .
C34 C35 C36 119.0(5) .
C34 C35 H35 120.5 .
C36 C35 H35 120.5 .
C35 C36 C37 119.3(5) .
C35 C36 H36 120.4 .
C37 C36 H36 120.4 .
C36 C37 C38 118.1(4) .
C36 C37 H37 120.9 .
C38 C37 H37 120.9 .
N23 C38 C37 123.9(5) .
N23 C38 H38 118.1 .
C37 C38 H38 118.1 .
C3 N1 C7 118.5(4) .
C3 N1 Zn1 125.2(3) .
C7 N1 Zn1 115.6(3) .
C13 N2 C9 118.9(4) .
C13 N2 Zn1 114.6(3) .
C9 N2 Zn1 126.3(3) .
C18 N3 C14 117.6(5) .
C23 N21 C27 118.8(4) .
C23 N21 Zn2 127.0(3) .
C27 N21 Zn2 113.7(3) .
C29 N22 C33 119.5(4) .
C29 N22 Zn2 125.4(3) .
C33 N22 Zn2 114.5(3) .
C38 N23 C34 116.4(4) .
N1 Zn1 N2 116.82(14) .
N1 Zn1 Cl1 105.89(10) .
N2 Zn1 Cl1 110.39(10) .
N1 Zn1 Cl2 105.01(11) .
N2 Zn1 Cl2 104.25(11) .
Cl1 Zn1 Cl2 114.68(5) .
N21 Zn2 N22 115.38(14) .
N21 Zn2 Cl4 105.93(11) .
N22 Zn2 Cl4 106.54(11) .
N21 Zn2 Cl3 108.37(11) .
N22 Zn2 Cl3 105.58(11) .
Cl4 Zn2 Cl3 115.34(7) .
Cl5 C40 Cl6 111.7(9) .
Cl5 C40 H40A 109.3 .
Cl6 C40 H40A 109.3 .
Cl5 C40 H40B 109.3 .
Cl6 C40 H40B 109.3 .
H40A C40 H40B 107.9 .
Cl8 C42 Cl8 111.6(4) 2
Cl8 C42 H42A 109.3 2
Cl8 C42 H42A 109.3 .
Cl8 C42 H42B 109.3 2
Cl8 C42 H42B 109.3 .
H42A C42 H42B 108 .
Cl7 C41 Cl7 110.3(4) 2
Cl7 C41 H41A 109.6 2
Cl7 C41 H41A 109.6 .
Cl7 C41 H41B 109.6 2
Cl7 C41 H41B 109.6 .
H41A C41 H41B 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C19 1.476(6) .
C1 C14 1.554(6) .
C1 C2 1.558(5) .
C1 C8 1.566(6) .
C2 C3 1.507(5) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 N1 1.346(5) .
C3 C4 1.385(6) .
C4 C5 1.380(6) .
C4 H4 0.95 .
C5 C6 1.393(7) .
C5 H5 0.95 .
C6 C7 1.343(6) .
C6 H6 0.95 .
C7 N1 1.355(5) .
C7 H7 0.95 .
C8 C9 1.498(6) .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 N2 1.348(6) .
C9 C10 1.386(6) .
C10 C11 1.374(7) .
C10 H10 0.95 .
C11 C12 1.374(7) .
C11 H11 0.95 .
C12 C13 1.377(6) .
C12 H12 0.95 .
C13 N2 1.344(6) .
C13 H13 0.95 .
C14 C15 1.324(6) .
C14 N3 1.377(6) .
C15 C16 1.310(6) .
C15 H15 0.95 .
C16 C17 1.371(7) .
C16 H18 0.95 .
C17 C18 1.353(8) .
C17 H17 0.95 .
C18 N3 1.375(7) .
C18 H16 0.95 .
C19 C20 1.192(6) .
C20 C21 1.477(5) .
C21 C34 1.536(6) .
C21 C28 1.552(6) .
C21 C22 1.575(5) .
C22 C23 1.511(6) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 N21 1.346(5) .
C23 C24 1.376(6) .
C24 C25 1.388(7) .
C24 H24 0.95 .
C25 C26 1.366(7) .
C25 H25 0.95 .
C26 C27 1.372(7) .
C26 H26 0.95 .
C27 N21 1.349(6) .
C27 H27 0.95 .
C28 C29 1.499(6) .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 N22 1.340(5) .
C29 C30 1.388(6) .
C30 C31 1.392(6) .
C30 H30 0.95 .
C31 C32 1.369(7) .
C31 H31 0.95 .
C32 C33 1.377(6) .
C32 H32 0.95 .
C33 N22 1.347(6) .
C33 H33 0.95 .
C34 N23 1.348(5) .
C34 C35 1.370(6) .
C35 C36 1.376(7) .
C35 H35 0.95 .
C36 C37 1.376(7) .
C36 H36 0.95 .
C37 C38 1.378(7) .
C37 H37 0.95 .
C38 N23 1.346(6) .
C38 H38 0.95 .
N1 Zn1 2.042(4) .
N2 Zn1 2.049(3) .
N21 Zn2 2.036(4) .
N22 Zn2 2.049(3) .
Cl1 Zn1 2.2252(13) .
Cl2 Zn1 2.2312(13) .
Cl3 Zn2 2.2365(14) .
Cl4 Zn2 2.2174(15) .
C40 Cl5 1.616(13) .
C40 Cl6 1.806(16) .
C40 H40A 0.99 .
C40 H40B 0.99 .
C42 Cl8 1.769(4) 2
C42 Cl8 1.769(4) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C41 Cl7 1.769(5) 2
C41 Cl7 1.769(5) .
C41 H41A 0.99 .
C41 H41B 0.99 .
