#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:38:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015168.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_7015168
loop_
_publ_author_name
'Li, Lidong'
'Gomes, Clara S. B.'
'Gomes, Pedro T.'
'Duarte, M. Teresa'
'Fan, Zhiqiang'
_publ_section_title
;
 New tetradentate N,N,N,N-chelating α-diimine ligands and their
 corresponding zinc and nickel complexes: synthesis, characterisation
 and testing as olefin polymerisation catalysts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3365
_journal_page_last               3380
_journal_paper_doi               10.1039/c0dt01308k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C42 H30 Cl N8 Zn, C2 H3 Cl3 N Zn, 2(C2 H3 N)'
_chemical_formula_sum            'C48 H39 Cl4 N11 Zn2'
_chemical_formula_weight         1042.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.561(2)
_cell_angle_beta                 107.565(1)
_cell_angle_gamma                101.401(1)
_cell_formula_units_Z            2
_cell_length_a                   11.5240(2)
_cell_length_b                   15.4750(3)
_cell_length_c                   15.8961(3)
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.83
_cell_volume                     2401.75(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27199
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldric, 1996)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+0.3813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                7694
_reflns_number_total             9760
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt01308k.txt
_cod_data_source_block           4a
_cod_original_cell_volume        2401.73(8)
_cod_database_code               7015168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67967(2) -0.002998(18) 0.255585(17) 0.01828(8) Uani 1 1 d . . .
Zn2 Zn -0.07755(3) 0.55337(2) 0.35072(2) 0.02817(9) Uani 1 1 d . . .
Cl1 Cl 0.81407(5) 0.03190(4) 0.18409(4) 0.02496(13) Uani 1 1 d . . .
Cl2 Cl 0.09063(8) 0.69062(5) 0.44015(6) 0.0514(2) Uani 1 1 d . . .
Cl3 Cl -0.24489(6) 0.55746(5) 0.39356(5) 0.04053(17) Uani 1 1 d . . .
Cl4 Cl -0.13283(7) 0.50241(6) 0.18980(5) 0.04569(19) Uani 1 1 d . . .
N1 N 0.62668(17) 0.12333(13) 0.29590(13) 0.0203(4) Uani 1 1 d . . .
N2 N 0.72776(17) 0.04209(13) 0.41228(13) 0.0185(4) Uani 1 1 d . . .
N3 N 0.49053(18) -0.05676(14) 0.14641(13) 0.0195(4) Uani 1 1 d . . .
N4 N 0.41139(18) -0.14747(14) 0.10414(13) 0.0219(4) Uani 1 1 d . . .
N5 N 0.30938(18) -0.15136(14) 0.03350(13) 0.0228(4) Uani 1 1 d . . .
N6 N 0.69026(18) -0.13303(13) 0.25744(13) 0.0206(4) Uani 1 1 d . . .
N7 N 0.64945(19) -0.20898(14) 0.17311(13) 0.0229(4) Uani 1 1 d . . .
N8 N 0.67529(18) -0.28093(13) 0.19422(13) 0.0222(4) Uani 1 1 d . . .
N9 N -0.0250(2) 0.44022(16) 0.37375(16) 0.0320(5) Uani 1 1 d . . .
N10 N 0.2170(4) 0.3415(3) 0.2707(3) 0.0971(13) Uani 1 1 d . . .
N11 N 0.6865(3) 0.9880(2) 0.7333(2) 0.0572(8) Uani 1 1 d . . .
C1 C 0.6170(2) 0.14959(16) 0.37779(16) 0.0205(5) Uani 1 1 d . . .
C2 C 0.5598(2) 0.21627(18) 0.42826(17) 0.0271(5) Uani 1 1 d . . .
C3 C 0.4978(3) 0.2785(2) 0.40755(19) 0.0380(7) Uani 1 1 d . . .
H3 H 0.4879 0.2878 0.3513 0.046 Uiso 1 1 calc R . .
C4 C 0.4495(3) 0.3281(2) 0.4743(2) 0.0475(8) Uani 1 1 d . . .
H4 H 0.4070 0.3701 0.4607 0.057 Uiso 1 1 calc R . .
C5 C 0.4627(3) 0.3168(2) 0.5579(2) 0.0443(8) Uani 1 1 d . . .
H5 H 0.4308 0.3518 0.6002 0.053 Uiso 1 1 calc R . .
C6 C 0.5244(2) 0.2523(2) 0.58073(19) 0.0334(6) Uani 1 1 d . . .
C7 C 0.5711(2) 0.20255(18) 0.51358(17) 0.0254(5) Uani 1 1 d . . .
C8 C 0.5428(2) 0.2310(2) 0.66283(19) 0.0366(7) Uani 1 1 d . . .
H8 H 0.5188 0.2651 0.7114 0.044 Uiso 1 1 calc R . .
C9 C 0.5953(2) 0.1612(2) 0.67158(19) 0.0356(6) Uani 1 1 d . . .
H9 H 0.6017 0.1463 0.7245 0.043 Uiso 1 1 calc R . .
C10 C 0.6403(2) 0.11059(19) 0.60301(17) 0.0292(6) Uani 1 1 d . . .
H10 H 0.6745 0.0626 0.6101 0.035 Uiso 1 1 calc R . .
C11 C 0.6325(2) 0.13386(17) 0.52585(16) 0.0223(5) Uani 1 1 d . . .
C12 C 0.6685(2) 0.10032(16) 0.44188(16) 0.0202(5) Uani 1 1 d . . .
C13 C 0.5867(2) 0.16439(17) 0.22870(16) 0.0209(5) Uani 1 1 d . . .
C14 C 0.6420(2) 0.26267(17) 0.25443(18) 0.0277(5) Uani 1 1 d . . .
H14 H 0.7021 0.3032 0.3174 0.033 Uiso 1 1 calc R . .
C15 C 0.6080(2) 0.30035(19) 0.18687(19) 0.0322(6) Uani 1 1 d . . .
H15 H 0.6467 0.3659 0.2039 0.039 Uiso 1 1 calc R . .
C16 C 0.5158(2) 0.24014(18) 0.09315(18) 0.0291(6) Uani 1 1 d . . .
H16 H 0.4909 0.2658 0.0481 0.035 Uiso 1 1 calc R . .
C17 C 0.4612(2) 0.14229(18) 0.06718(17) 0.0237(5) Uani 1 1 d . . .
H17 H 0.3993 0.1027 0.0046 0.028 Uiso 1 1 calc R . .
C18 C 0.4974(2) 0.10179(17) 0.13326(16) 0.0196(5) Uani 1 1 d . . .
C19 C 0.4374(2) -0.00297(16) 0.10319(15) 0.0190(5) Uani 1 1 d . . .
C20 C 0.3210(2) -0.06477(17) 0.02967(16) 0.0227(5) Uani 1 1 d . . .
H20 H 0.2627 -0.0500 -0.0136 0.027 Uiso 1 1 calc R . .
C21 C 0.1974(2) -0.24185(18) -0.02407(18) 0.0302(6) Uani 1 1 d . . .
H21A H 0.2254 -0.2970 -0.0243 0.036 Uiso 1 1 calc R . .
H21B H 0.1605 -0.2499 -0.0908 0.036 Uiso 1 1 calc R . .
C22 C 0.0968(3) -0.2391(2) 0.0178(2) 0.0417(7) Uani 1 1 d . . .
C23 C 0.0003(3) -0.2023(3) -0.0166(4) 0.0838(14) Uani 1 1 d . . .
H23 H -0.0017 -0.1836 -0.0667 0.101 Uiso 1 1 calc R . .
C24 C -0.0896(5) -0.1930(4) 0.0198(6) 0.127(3) Uani 1 1 d . . .
H24 H -0.1543 -0.1697 -0.0050 0.153 Uiso 1 1 calc R . .
C25 C -0.0825(6) -0.2190(4) 0.0946(5) 0.129(3) Uani 1 1 d . . .
H25 H -0.1418 -0.2097 0.1227 0.155 Uiso 1 1 calc R . .
C26 C 0.0101(6) -0.2595(4) 0.1323(4) 0.126(3) Uani 1 1 d . . .
H26 H 0.0104 -0.2794 0.1815 0.151 Uiso 1 1 calc R . .
C27 C 0.1023(4) -0.2678(3) 0.0899(2) 0.0691(11) Uani 1 1 d . . .
H27 H 0.1663 -0.2929 0.1119 0.083 Uiso 1 1 calc R . .
C28 C 0.7983(2) 0.00460(17) 0.47395(16) 0.0206(5) Uani 1 1 d . . .
C29 C 0.8748(2) 0.06672(18) 0.57221(16) 0.0239(5) Uani 1 1 d . . .
H29 H 0.8796 0.1316 0.5962 0.029 Uiso 1 1 calc R . .
C30 C 0.9432(2) 0.03229(19) 0.63349(17) 0.0261(5) Uani 1 1 d . . .
H30 H 0.9929 0.0738 0.6987 0.031 Uiso 1 1 calc R . .
C31 C 0.9381(2) -0.06333(19) 0.59850(17) 0.0299(6) Uani 1 1 d . . .
H31 H 0.9805 -0.0872 0.6407 0.036 Uiso 1 1 calc R . .
C32 C 0.8702(2) -0.12354(18) 0.50087(17) 0.0276(5) Uani 1 1 d . . .
H32 H 0.8699 -0.1873 0.4774 0.033 Uiso 1 1 calc R . .
C33 C 0.8010(2) -0.09014(17) 0.43582(16) 0.0202(5) Uani 1 1 d . . .
C34 C 0.7415(2) -0.15720(16) 0.33208(16) 0.0193(5) Uani 1 1 d . . .
C35 C 0.7317(2) -0.25310(17) 0.29105(16) 0.0229(5) Uani 1 1 d . . .
H35 H 0.7582 -0.2907 0.3230 0.028 Uiso 1 1 calc R . .
C36 C 0.6270(2) -0.37987(17) 0.11604(17) 0.0252(5) Uani 1 1 d . . .
H36A H 0.6892 -0.4127 0.1293 0.030 Uiso 1 1 calc R . .
H36B H 0.6165 -0.3763 0.0546 0.030 Uiso 1 1 calc R . .
C37 C 0.5001(2) -0.43667(16) 0.10893(16) 0.0234(5) Uani 1 1 d . . .
C38 C 0.3857(2) -0.42424(19) 0.06078(18) 0.0297(6) Uani 1 1 d . . .
H38 H 0.3880 -0.3802 0.0328 0.036 Uiso 1 1 calc R . .
C39 C 0.2698(3) -0.4766(2) 0.05443(19) 0.0382(7) Uani 1 1 d . . .
H39 H 0.1942 -0.4673 0.0229 0.046 Uiso 1 1 calc R . .
C40 C 0.2650(3) -0.5431(2) 0.0948(2) 0.0435(7) Uani 1 1 d . . .
H40 H 0.1862 -0.5794 0.0893 0.052 Uiso 1 1 calc R . .
C41 C 0.3776(3) -0.5555(2) 0.1431(2) 0.0423(7) Uani 1 1 d . . .
H41 H 0.3749 -0.5996 0.1710 0.051 Uiso 1 1 calc R . .
C42 C 0.4943(3) -0.50226(19) 0.15019(19) 0.0328(6) Uani 1 1 d . . .
H42 H 0.5699 -0.5107 0.1831 0.039 Uiso 1 1 calc R . .
C43 C 0.0111(3) 0.2790(2) 0.3679(2) 0.0421(7) Uani 1 1 d . . .
H43A H -0.0369 0.2292 0.3028 0.063 Uiso 1 1 calc R . .
H43B H -0.0185 0.2607 0.4118 0.063 Uiso 1 1 calc R . .
H43C H 0.1011 0.2866 0.3862 0.063 Uiso 1 1 calc R . .
C44 C -0.0078(2) 0.37033(19) 0.37214(18) 0.0303(6) Uani 1 1 d . . .
C45 C 0.2167(4) 0.5169(3) 0.3105(3) 0.0793(13) Uani 1 1 d . . .
H45A H 0.2799 0.5499 0.2939 0.119 Uiso 1 1 calc R . .
H45B H 0.2363 0.5511 0.3785 0.119 Uiso 1 1 calc R . .
H45C H 0.1326 0.5147 0.2727 0.119 Uiso 1 1 calc R . .
C46 C 0.2184(4) 0.4183(3) 0.2898(3) 0.0637(10) Uani 1 1 d . . .
C47 C 0.8507(4) 0.9195(3) 0.8145(4) 0.0857(14) Uani 1 1 d . . .
H47A H 0.8639 0.9410 0.8818 0.129 Uiso 1 1 calc R . .
H47B H 0.9312 0.9424 0.8098 0.129 Uiso 1 1 calc R . .
H47C H 0.8179 0.8497 0.7830 0.129 Uiso 1 1 calc R . .
C48 C 0.7590(3) 0.9578(2) 0.7676(2) 0.0455(7) 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 0.0000 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Zn1 N1 153.67(7) . . ?
N6 Zn1 N3 97.52(7) . . ?
N1 Zn1 N3 80.36(7) . . ?
N6 Zn1 N2 83.45(7) . . ?
N1 Zn1 N2 76.80(7) . . ?
N3 Zn1 N2 125.24(7) . . ?
N6 Zn1 Cl1 103.35(5) . . ?
N1 Zn1 Cl1 102.45(5) . . ?
N3 Zn1 Cl1 105.78(5) . . ?
N2 Zn1 Cl1 127.40(5) . . ?
N9 Zn2 Cl2 109.08(7) . . ?
N9 Zn2 Cl3 105.35(6) . . ?
Cl2 Zn2 Cl3 112.83(3) . . ?
N9 Zn2 Cl4 101.58(6) . . ?
Cl2 Zn2 Cl4 113.71(3) . . ?
Cl3 Zn2 Cl4 113.24(3) . . ?
C1 N1 C13 124.05(18) . . ?
C1 N1 Zn1 114.34(15) . . ?
C13 N1 Zn1 120.93(13) . . ?
C12 N2 C28 121.38(18) . . ?
C12 N2 Zn1 110.49(14) . . ?
C28 N2 Zn1 127.56(13) . . ?
N4 N3 C19 109.97(18) . . ?
N4 N3 Zn1 125.98(14) . . ?
C19 N3 Zn1 123.81(15) . . ?
N3 N4 N5 106.00(17) . . ?
N4 N5 C20 111.94(19) . . ?
N4 N5 C21 119.91(19) . . ?
C20 N5 C21 128.0(2) . . ?
N7 N6 C34 110.13(18) . . ?
N7 N6 Zn1 118.01(14) . . ?
C34 N6 Zn1 131.69(15) . . ?
N6 N7 N8 106.05(17) . . ?
N7 N8 C35 111.97(18) . . ?
N7 N8 C36 119.63(18) . . ?
C35 N8 C36 127.86(19) . . ?
C44 N9 Zn2 169.8(2) . . ?
N1 C1 C2 135.5(2) . . ?
N1 C1 C12 117.09(18) . . ?
C2 C1 C12 107.37(19) . . ?
C3 C2 C7 119.4(2) . . ?
C3 C2 C1 135.0(2) . . ?
C7 C2 C1 105.45(19) . . ?
C2 C3 C4 118.2(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 122.6(2) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 116.4(2) . . ?
C7 C6 C8 116.3(2) . . ?
C5 C6 C8 127.3(2) . . ?
C6 C7 C2 122.7(2) . . ?
C6 C7 C11 122.6(2) . . ?
C2 C7 C11 114.7(2) . . ?
C9 C8 C6 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C6 C8 H8 119.6 . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C7 119.1(2) . . ?
C10 C11 C12 135.3(2) . . ?
C7 C11 C12 105.6(2) . . ?
N2 C12 C11 136.3(2) . . ?
N2 C12 C1 116.89(19) . . ?
C11 C12 C1 106.78(18) . . ?
C14 C13 C18 120.6(2) . . ?
C14 C13 N1 120.8(2) . . ?
C18 C13 N1 118.4(2) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.1(2) . . ?
C17 C18 C19 119.8(2) . . ?
C13 C18 C19 122.1(2) . . ?
N3 C19 C20 106.9(2) . . ?
N3 C19 C18 124.85(19) . . ?
C20 C19 C18 128.3(2) . . ?
N5 C20 C19 105.19(19) . . ?
N5 C20 H20 127.4 . . ?
C19 C20 H20 127.4 . . ?
N5 C21 C22 110.6(2) . . ?
N5 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C27 C22 C23 120.5(3) . . ?
C27 C22 C21 120.8(3) . . ?
C23 C22 C21 118.6(3) . . ?
C24 C23 C22 122.5(5) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 117.4(6) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C24 C25 C26 123.8(5) . . ?
C24 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C25 C26 C27 115.8(6) . . ?
C25 C26 H26 122.1 . . ?
C27 C26 H26 122.1 . . ?
C22 C27 C26 119.9(5) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C33 C28 C29 119.6(2) . . ?
C33 C28 N2 120.82(19) . . ?
C29 C28 N2 119.3(2) . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 118.1(2) . . ?
C28 C33 C34 125.03(19) . . ?
C32 C33 C34 116.8(2) . . ?
N6 C34 C35 106.91(19) . . ?
N6 C34 C33 125.3(2) . . ?
C35 C34 C33 127.7(2) . . ?
N8 C35 C34 104.94(19) . . ?
N8 C35 H35 127.5 . . ?
C34 C35 H35 127.5 . . ?
N8 C36 C37 110.37(18) . . ?
N8 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
N8 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C42 C37 C38 118.7(2) . . ?
C42 C37 C36 120.5(2) . . ?
C38 C37 C36 120.8(2) . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 C43 178.5(3) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 C45 177.6(5) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N11 C48 C47 178.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N6 2.0492(18) . ?
Zn1 N1 2.1153(17) . ?
Zn1 N3 2.1185(18) . ?
Zn1 N2 2.2019(18) . ?
Zn1 Cl1 2.2638(6) . ?
Zn2 N9 2.069(2) . ?
Zn2 Cl2 2.2306(8) . ?
Zn2 Cl3 2.2359(7) . ?
Zn2 Cl4 2.2445(7) . ?
N1 C1 1.274(3) . ?
N1 C13 1.425(3) . ?
N2 C12 1.286(3) . ?
N2 C28 1.430(3) . ?
N3 N4 1.321(3) . ?
N3 C19 1.367(3) . ?
N4 N5 1.333(3) . ?
N5 C20 1.344(3) . ?
N5 C21 1.476(3) . ?
N6 N7 1.321(3) . ?
N6 C34 1.363(3) . ?
N7 N8 1.327(2) . ?
N8 C35 1.349(3) . ?
N8 C36 1.473(3) . ?
N9 C44 1.131(3) . ?
N10 C46 1.119(5) . ?
N11 C48 1.125(4) . ?
C1 C2 1.476(3) . ?
C1 C12 1.518(3) . ?
C2 C3 1.374(3) . ?
C2 C7 1.414(3) . ?
C3 C4 1.417(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(3) . ?
C6 C8 1.416(4) . ?
C7 C11 1.422(3) . ?
C8 C9 1.364(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.476(3) . ?
C13 C14 1.389(3) . ?
C13 C18 1.407(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.474(3) . ?
C19 C20 1.370(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.502(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.351(5) . ?
C22 C23 1.397(4) . ?
C23 C24 1.339(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.422(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.424(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.397(3) . ?
C28 C29 1.403(3) . ?
C29 C30 1.380(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.413(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.469(3) . ?
C34 C35 1.372(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.500(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.382(3) . ?
C37 C38 1.397(3) . ?
C38 C39 1.374(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.384(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.455(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 C46 1.456(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 C48 1.446(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Zn1 N1 C1 26.6(3) . . . . ?
N3 Zn1 N1 C1 114.04(17) . . . . ?
N2 Zn1 N1 C1 -15.83(16) . . . . ?
Cl1 Zn1 N1 C1 -141.77(16) . . . . ?
N6 Zn1 N1 C13 -144.33(18) . . . . ?
N3 Zn1 N1 C13 -56.86(17) . . . . ?
N2 Zn1 N1 C13 173.27(18) . . . . ?
Cl1 Zn1 N1 C13 47.32(17) . . . . ?
N6 Zn1 N2 C12 -144.04(16) . . . . ?
N1 Zn1 N2 C12 18.44(16) . . . . ?
N3 Zn1 N2 C12 -49.45(18) . . . . ?
Cl1 Zn1 N2 C12 114.15(15) . . . . ?
N6 Zn1 N2 C28 27.24(18) . . . . ?
N1 Zn1 N2 C28 -170.28(19) . . . . ?
N3 Zn1 N2 C28 121.83(18) . . . . ?
Cl1 Zn1 N2 C28 -74.57(19) . . . . ?
N6 Zn1 N3 N4 4.22(17) . . . . ?
N1 Zn1 N3 N4 -149.23(17) . . . . ?
N2 Zn1 N3 N4 -83.04(18) . . . . ?
Cl1 Zn1 N3 N4 110.44(16) . . . . ?
N6 Zn1 N3 C19 -169.49(16) . . . . ?
N1 Zn1 N3 C19 37.05(16) . . . . ?
N2 Zn1 N3 C19 103.25(17) . . . . ?
Cl1 Zn1 N3 C19 -63.27(16) . . . . ?
C19 N3 N4 N5 0.9(2) . . . . ?
Zn1 N3 N4 N5 -173.56(13) . . . . ?
N3 N4 N5 C20 -0.2(2) . . . . ?
N3 N4 N5 C21 -175.66(18) . . . . ?
N1 Zn1 N6 N7 128.41(18) . . . . ?
N3 Zn1 N6 N7 44.97(17) . . . . ?
N2 Zn1 N6 N7 169.77(17) . . . . ?
Cl1 Zn1 N6 N7 -63.29(16) . . . . ?
N1 Zn1 N6 C34 -56.9(3) . . . . ?
N3 Zn1 N6 C34 -140.3(2) . . . . ?
N2 Zn1 N6 C34 -15.5(2) . . . . ?
Cl1 Zn1 N6 C34 111.42(19) . . . . ?
C34 N6 N7 N8 -0.3(2) . . . . ?
Zn1 N6 N7 N8 175.52(13) . . . . ?
N6 N7 N8 C35 0.3(3) . . . . ?
N6 N7 N8 C36 172.49(19) . . . . ?
Cl2 Zn2 N9 C44 -144.4(12) . . . . ?
Cl3 Zn2 N9 C44 94.2(12) . . . . ?
Cl4 Zn2 N9 C44 -24.1(12) . . . . ?
C13 N1 C1 C2 5.8(4) . . . . ?
Zn1 N1 C1 C2 -164.8(2) . . . . ?
C13 N1 C1 C12 -178.1(2) . . . . ?
Zn1 N1 C1 C12 11.4(3) . . . . ?
N1 C1 C2 C3 -2.5(5) . . . . ?
C12 C1 C2 C3 -178.9(3) . . . . ?
N1 C1 C2 C7 173.5(3) . . . . ?
C12 C1 C2 C7 -2.9(3) . . . . ?
C7 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C4 C5 C6 C8 -178.4(3) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
C8 C6 C7 C2 -180.0(2) . . . . ?
C5 C6 C7 C11 -178.5(2) . . . . ?
C8 C6 C7 C11 0.6(4) . . . . ?
C3 C2 C7 C6 -1.8(4) . . . . ?
C1 C2 C7 C6 -178.6(2) . . . . ?
C3 C2 C7 C11 177.7(2) . . . . ?
C1 C2 C7 C11 0.9(3) . . . . ?
C7 C6 C8 C9 -4.2(4) . . . . ?
C5 C6 C8 C9 174.8(3) . . . . ?
C6 C8 C9 C10 3.6(4) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C7 -4.6(4) . . . . ?
C9 C10 C11 C12 179.3(3) . . . . ?
C6 C7 C11 C10 3.8(4) . . . . ?
C2 C7 C11 C10 -175.7(2) . . . . ?
C6 C7 C11 C12 -179.0(2) . . . . ?
C2 C7 C11 C12 1.5(3) . . . . ?
C28 N2 C12 C11 -11.7(4) . . . . ?
Zn1 N2 C12 C11 160.2(2) . . . . ?
C28 N2 C12 C1 169.5(2) . . . . ?
Zn1 N2 C12 C1 -18.6(2) . . . . ?
C10 C11 C12 N2 -5.6(5) . . . . ?
C7 C11 C12 N2 177.9(3) . . . . ?
C10 C11 C12 C1 173.3(3) . . . . ?
C7 C11 C12 C1 -3.2(2) . . . . ?
N1 C1 C12 N2 5.8(3) . . . . ?
C2 C1 C12 N2 -177.0(2) . . . . ?
N1 C1 C12 C11 -173.3(2) . . . . ?
C2 C1 C12 C11 3.9(2) . . . . ?
C1 N1 C13 C14 60.8(3) . . . . ?
Zn1 N1 C13 C14 -129.21(19) . . . . ?
C1 N1 C13 C18 -124.2(2) . . . . ?
Zn1 N1 C13 C18 45.8(2) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
N1 C13 C14 C15 176.1(2) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C13 3.0(3) . . . . ?
C16 C17 C18 C19 -179.9(2) . . . . ?
C14 C13 C18 C17 -3.3(3) . . . . ?
N1 C13 C18 C17 -178.39(19) . . . . ?
C14 C13 C18 C19 179.6(2) . . . . ?
N1 C13 C18 C19 4.6(3) . . . . ?
N4 N3 C19 C20 -1.2(2) . . . . ?
Zn1 N3 C19 C20 173.41(14) . . . . ?
N4 N3 C19 C18 178.35(19) . . . . ?
Zn1 N3 C19 C18 -7.1(3) . . . . ?
C17 C18 C19 N3 157.6(2) . . . . ?
C13 C18 C19 N3 -25.4(3) . . . . ?
C17 C18 C19 C20 -23.0(3) . . . . ?
C13 C18 C19 C20 154.0(2) . . . . ?
N4 N5 C20 C19 -0.5(2) . . . . ?
C21 N5 C20 C19 174.5(2) . . . . ?
N3 C19 C20 N5 1.0(2) . . . . ?
C18 C19 C20 N5 -178.5(2) . . . . ?
N4 N5 C21 C22 94.6(3) . . . . ?
C20 N5 C21 C22 -80.0(3) . . . . ?
N5 C21 C22 C27 -86.5(3) . . . . ?
N5 C21 C22 C23 90.9(3) . . . . ?
C27 C22 C23 C24 0.6(6) . . . . ?
C21 C22 C23 C24 -176.8(4) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -3.2(9) . . . . ?
C24 C25 C26 C27 3.0(8) . . . . ?
C23 C22 C27 C26 -0.8(5) . . . . ?
C21 C22 C27 C26 176.5(3) . . . . ?
C25 C26 C27 C22 -0.8(6) . . . . ?
C12 N2 C28 C33 144.1(2) . . . . ?
Zn1 N2 C28 C33 -26.3(3) . . . . ?
C12 N2 C28 C29 -41.6(3) . . . . ?
Zn1 N2 C28 C29 147.93(17) . . . . ?
C33 C28 C29 C30 -6.2(3) . . . . ?
N2 C28 C29 C30 179.6(2) . . . . ?
C28 C29 C30 C31 0.8(4) . . . . ?
C29 C30 C31 C32 3.5(4) . . . . ?
C30 C31 C32 C33 -2.4(4) . . . . ?
C29 C28 C33 C32 7.1(3) . . . . ?
N2 C28 C33 C32 -178.7(2) . . . . ?
C29 C28 C33 C34 -170.3(2) . . . . ?
N2 C28 C33 C34 3.9(4) . . . . ?
C31 C32 C33 C28 -2.9(4) . . . . ?
C31 C32 C33 C34 174.7(2) . . . . ?
N7 N6 C34 C35 0.1(3) . . . . ?
Zn1 N6 C34 C35 -174.88(16) . . . . ?
N7 N6 C34 C33 177.5(2) . . . . ?
Zn1 N6 C34 C33 2.4(3) . . . . ?
C28 C33 C34 N6 9.1(4) . . . . ?
C32 C33 C34 N6 -168.3(2) . . . . ?
C28 C33 C34 C35 -174.2(2) . . . . ?
C32 C33 C34 C35 8.4(4) . . . . ?
N7 N8 C35 C34 -0.2(3) . . . . ?
C36 N8 C35 C34 -171.6(2) . . . . ?
N6 C34 C35 N8 0.0(2) . . . . ?
C33 C34 C35 N8 -177.2(2) . . . . ?
N7 N8 C36 C37 -93.8(2) . . . . ?
C35 N8 C36 C37 77.0(3) . . . . ?
N8 C36 C37 C42 -99.9(2) . . . . ?
N8 C36 C37 C38 79.9(3) . . . . ?
C42 C37 C38 C39 -0.2(3) . . . . ?
C36 C37 C38 C39 179.9(2) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C38 C37 C42 C41 0.7(4) . . . . ?
C36 C37 C42 C41 -179.4(2) . . . . ?
