#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:38:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015166.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_7015166
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         'C44 H33 Cl N8 Zn, 0.5(Cl6 Zn2), 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H37 Cl8 N8 Zn2'
_chemical_formula_weight         1116.18
_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                115.860(7)
_cell_angle_beta                 106.66(1)
_cell_angle_gamma                95.185(10)
_cell_formula_units_Z            2
_cell_length_a                   13.339(4)
_cell_length_b                   14.079(2)
_cell_length_c                   14.760(2)
_cell_measurement_reflns_used    1775
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      2.48
_cell_volume                     2313.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1256
_diffrn_reflns_av_sigmaI/netI    0.2365
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21962
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8406
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1156P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                3168
_reflns_number_total             8406
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt01308k.txt
_cod_data_source_block           2b
_cod_original_cell_volume        2313.9(8)
_cod_database_code               7015166
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
C39 C -0.3980(6) 0.3499(7) 0.4200(6) 0.058(3) Uani 1 1 d GU . .
C40 C -0.3857(6) 0.3846(8) 0.5272(6) 0.113(6) Uani 1 1 d GU . .
H40 H -0.3171 0.4157 0.5808 0.136 Uiso 1 1 calc R . .
C41 C -0.4759(8) 0.3729(9) 0.5543(6) 0.108(6) Uani 1 1 d GU . .
H41 H -0.4677 0.3962 0.6260 0.129 Uiso 1 1 calc R . .
C42 C -0.5784(6) 0.3265(8) 0.4742(8) 0.083(4) Uani 1 1 d GU . .
H42 H -0.6387 0.3186 0.4923 0.099 Uiso 1 1 calc R . .
C43 C -0.5907(5) 0.2917(9) 0.3669(7) 0.135(7) Uani 1 1 d GU . .
H43 H -0.6593 0.2606 0.3133 0.162 Uiso 1 1 calc R . .
C44 C -0.5005(7) 0.3034(8) 0.3398(5) 0.103(5) Uani 1 1 d GU . .
H44 H -0.5087 0.2801 0.2681 0.124 Uiso 1 1 calc R . .
C28 C -0.3757(9) 0.1670(9) 0.6652(11) 0.131(6) Uani 1 1 d GU . .
H28 H -0.3719 0.2173 0.6405 0.157 Uiso 1 1 calc R . .
C23 C -0.3579(7) 0.0652(11) 0.6093(7) 0.071(4) Uani 1 1 d GU B .
C24 C -0.3635(11) -0.0099(9) 0.6462(11) 0.228(11) Uani 1 1 d GU . .
H24 H -0.3516 -0.0780 0.6088 0.274 Uiso 1 1 calc R . .
C25 C -0.3868(12) 0.0168(13) 0.7390(12) 0.250(12) Uani 1 1 d GU . .
H25 H -0.3906 -0.0334 0.7637 0.300 Uiso 1 1 calc R . .
C26 C -0.4046(9) 0.1186(14) 0.7949(8) 0.130(6) Uani 1 1 d GU . .
H26 H -0.4202 0.1364 0.8570 0.156 Uiso 1 1 calc R . .
C27 C -0.3990(9) 0.1937(9) 0.7580(10) 0.145(7) Uani 1 1 d GU . .
H27 H -0.4109 0.2618 0.7954 0.174 Uiso 1 1 calc R . .
Zn1 Zn 0.05332(9) 0.32505(9) 0.64103(8) 0.0347(3) Uani 1 1 d . . .
Zn2 Zn 0.43297(10) 0.09305(10) 0.01701(10) 0.0518(4) Uani 1 1 d . . .
Cl1 Cl 0.1447(2) 0.2768(2) 0.52981(18) 0.0424(7) Uani 1 1 d . . .
Cl2 Cl 0.4986(2) 0.2469(2) 0.0259(2) 0.0704(10) Uani 1 1 d . . .
Cl3 Cl 0.5664(2) 0.0618(2) 0.1355(2) 0.0617(9) Uani 1 1 d . . .
Cl4 Cl 0.2769(3) 0.0727(2) 0.0365(3) 0.0697(9) Uani 1 1 d . . .
N2 N 0.1055(6) 0.4829(6) 0.7889(6) 0.036(2) Uani 1 1 d . . .
N1 N 0.1407(6) 0.2916(6) 0.7670(5) 0.036(2) Uani 1 1 d . . .
N3 N -0.0570(6) 0.1879(6) 0.6125(5) 0.032(2) Uani 1 1 d . . .
N4 N -0.1651(7) 0.1704(7) 0.5686(5) 0.038(2) Uani 1 1 d . . .
C18 C 0.0777(8) 0.0950(8) 0.6713(6) 0.035(2) Uani 1 1 d . . .
N5 N -0.2055(7) 0.0727(7) 0.5528(6) 0.040(2) Uani 1 1 d . B .
C29 C 0.1067(8) 0.5860(7) 0.7940(7) 0.034(2) Uani 1 1 d . . .
C34 C 0.0331(8) 0.5986(8) 0.7136(7) 0.041(3) Uani 1 1 d . . .
N8 N -0.1980(7) 0.4050(8) 0.4752(7) 0.052(2) Uani 1 1 d . . .
N6 N -0.0583(7) 0.3976(7) 0.5840(6) 0.046(2) Uani 1 1 d . . .
N7 N -0.1488(7) 0.3364(7) 0.4955(6) 0.051(2) Uani 1 1 d . . .
C7 C 0.1613(7) 0.4711(7) 1.0341(7) 0.034(2) Uani 1 1 d . . .
C10 C 0.1135(7) 0.6348(7) 1.0401(7) 0.041(3) Uani 1 1 d . . .
H10 H 0.0946 0.6779 1.0081 0.049 Uiso 1 1 calc R . .
C11 C 0.1365(7) 0.5371(8) 0.9870(7) 0.036(3) Uani 1 1 d . . .
C3 C 0.2014(8) 0.3027(8) 1.0072(8) 0.049(3) Uani 1 1 d . . .
H3 H 0.2126 0.2364 0.9635 0.059 Uiso 1 1 calc R . .
C2 C 0.1766(8) 0.3704(8) 0.9679(7) 0.037(3) Uani 1 1 d . . .
C9 C 0.1206(9) 0.6660(9) 1.1485(8) 0.053(3) Uani 1 1 d . . .
H9 H 0.1057 0.7318 1.1878 0.063 Uiso 1 1 calc R . .
C17 C 0.0988(9) -0.0075(9) 0.6496(7) 0.050(3) Uani 1 1 d . . .
H17 H 0.0430 -0.0705 0.6052 0.060 Uiso 1 1 calc R . .
C8 C 0.1481(7) 0.6042(9) 1.1967(8) 0.043(3) Uani 1 1 d . . .
H8 H 0.1537 0.6298 1.2681 0.051 Uiso 1 1 calc R . .
C19 C -0.0337(9) 0.1008(8) 0.6226(6) 0.036(3) Uani 1 1 d . B .
C12 C 0.1290(7) 0.4707(7) 0.8726(7) 0.033(2) Uani 1 1 d . . .
C6 C 0.1682(9) 0.5033(8) 1.1414(7) 0.048(3) Uani 1 1 d . . .
C36 C -0.1465(8) 0.5085(9) 0.5459(8) 0.044(3) Uani 1 1 d . . .
H36 H -0.1669 0.5706 0.5480 0.053 Uiso 1 1 calc R . .
C22 C -0.3236(8) 0.0322(10) 0.5141(8) 0.051(3) Uani 1 1 d . . .
C14 C 0.2649(8) 0.1780(9) 0.7869(7) 0.043(3) Uani 1 1 d . . .
H14 H 0.3215 0.2400 0.8335 0.052 Uiso 1 1 calc R . .
C1 C 0.1506(7) 0.3642(7) 0.8602(7) 0.034(2) Uani 1 1 d . . .
C13 C 0.1634(8) 0.1895(7) 0.7442(7) 0.035(2) Uani 1 1 d . . .
C35 C -0.0556(8) 0.5028(9) 0.6158(8) 0.041(3) Uani 1 1 d . . .
C16 C 0.1998(9) -0.0143(8) 0.6930(7) 0.047(3) Uani 1 1 d . . .
H16 H 0.2131 -0.0826 0.6758 0.056 Uiso 1 1 calc R . .
C20 C -0.1304(8) 0.0272(8) 0.5845(7) 0.043(3) Uani 1 1 d . . .
H20 H -0.1408 -0.0404 0.5816 0.052 Uiso 1 1 calc R B .
C30 C 0.1921(8) 0.6767(9) 0.8762(8) 0.051(3) Uani 1 1 d . . .
H30 H 0.2437 0.6691 0.9287 0.062 Uiso 1 1 calc R . .
C4 C 0.2108(9) 0.3300(9) 1.1126(8) 0.059(3) Uani 1 1 d . . .
H4 H 0.2278 0.2821 1.1390 0.070 Uiso 1 1 calc R . .
C31 C 0.1994(9) 0.7758(9) 0.8792(8) 0.055(3) Uani 1 1 d . . .
H31 H 0.2556 0.8352 0.9342 0.066 Uiso 1 1 calc R . .
C38 C -0.3034(8) 0.3613(12) 0.3815(10) 0.071(4) Uani 1 1 d . . .
H38 H -0.3039 0.2874 0.3307 0.085 Uiso 1 1 calc R . .
C5 C 0.1943(8) 0.4310(8) 1.1787(7) 0.047(3) Uani 1 1 d . . .
H5 H 0.2012 0.4492 1.2492 0.056 Uiso 1 1 calc R . .
C33 C 0.0420(9) 0.7000(9) 0.7179(9) 0.056(3) Uani 1 1 d . . .
H33 H -0.0075 0.7083 0.6646 0.067 Uiso 1 1 calc R . .
C15 C 0.2843(10) 0.0777(9) 0.7625(8) 0.053(3) Uani 1 1 d . . .
H15 H 0.3534 0.0714 0.7921 0.063 Uiso 1 1 calc R . .
C32 C 0.1246(9) 0.7884(9) 0.8017(9) 0.060(3) Uani 1 1 d . . .
H32 H 0.1294 0.8565 0.8055 0.072 Uiso 1 1 calc R . .
C37 C -0.3128(11) 0.4212(15) 0.3248(11) 0.124(7) Uani 1 1 d . . .
H37A H -0.3115 0.4949 0.3720 0.186 Uiso 1 1 calc R . .
H37B H -0.3798 0.3884 0.2639 0.186 Uiso 1 1 calc R . .
H37C H -0.2537 0.4209 0.3000 0.186 Uiso 1 1 calc R . .
Cl6 Cl 0.4035(6) 0.4189(7) 0.7751(7) 0.256(4) Uani 1 1 d U . .
Cl5 Cl 0.5807(8) 0.4424(10) 0.9569(12) 0.327(6) Uani 1 1 d U . .
C45 C 0.5346(18) 0.490(2) 0.8638(19) 0.218(13) Uani 1 1 d . . .
H45A H 0.5374 0.5669 0.9027 0.261 Uiso 1 1 calc R . .
H45B H 0.5819 0.4820 0.8232 0.261 Uiso 1 1 calc R . .
Cl7 Cl 0.0278(3) 0.8932(3) 0.0971(3) 0.1100(14) Uani 1 1 d . . .
Cl8 Cl 0.1276(4) 1.1162(3) 0.2555(3) 0.1077(14) Uani 1 1 d . . .
C46 C 0.142(2) 0.983(2) 0.163(2) 0.072(12) Uani 0.43(2) 1 d P A 1
H46A H 0.1708 0.9907 0.1122 0.086 Uiso 0.43(2) 1 calc PR A 1
H46B H 0.1935 0.9584 0.2040 0.086 Uiso 0.43(2) 1 calc PR A 1
C46B C 0.051(3) 1.019(2) 0.116(2) 0.109(13) Uani 0.57(2) 1 d P A 2
H46D H -0.0176 1.0360 0.0934 0.131 Uiso 0.57(2) 1 calc PR A 2
H46C H 0.0901 1.0236 0.0715 0.131 Uiso 0.57(2) 1 calc PR A 2
C21 C -0.3481(14) -0.0909(17) 0.4518(17) 0.077(8) Uani 0.611(18) 1 d P B 3
H21A H -0.3283 -0.1124 0.3893 0.116 Uiso 0.611(18) 1 calc PR B 3
H21C H -0.4239 -0.1212 0.4294 0.116 Uiso 0.611(18) 1 calc PR B 3
H21B H -0.3075 -0.1171 0.4971 0.116 Uiso 0.611(18) 1 calc PR B 3
C21B C -0.384(2) 0.095(2) 0.453(2) 0.062(11) Uani 0.389(18) 1 d P B 4
H21D H -0.3592 0.1721 0.5008 0.092 Uiso 0.389(18) 1 calc PR B 4
H21E H -0.4605 0.0723 0.4334 0.092 Uiso 0.389(18) 1 calc PR B 4
H21F H -0.3674 0.0772 0.3893 0.092 Uiso 0.389(18) 1 calc PR B 4
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
C40 C39 C44 120.0 . . ?
C40 C39 C38 124.2(7) . . ?
C44 C39 C38 115.8(7) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C23 C28 C27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 115.8(10) . . ?
C28 C23 C22 124.0(10) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N6 Zn1 N3 97.9(3) . . ?
N6 Zn1 N1 150.4(3) . . ?
N3 Zn1 N1 77.9(3) . . ?
N6 Zn1 N2 82.7(3) . . ?
N3 Zn1 N2 123.5(3) . . ?
N1 Zn1 N2 75.8(3) . . ?
N6 Zn1 Cl1 105.8(2) . . ?
N3 Zn1 Cl1 111.39(19) . . ?
N1 Zn1 Cl1 102.9(2) . . ?
N2 Zn1 Cl1 122.7(2) . . ?
Cl4 Zn2 Cl2 117.52(13) . . ?
Cl4 Zn2 Cl3 112.31(13) . . ?
Cl2 Zn2 Cl3 108.34(12) . . ?
Cl4 Zn2 Cl3 110.41(12) . 2_655 ?
Cl2 Zn2 Cl3 113.05(13) . 2_655 ?
Cl3 Zn2 Cl3 92.47(10) . 2_655 ?
Zn2 Cl3 Zn2 87.53(10) . 2_655 ?
C12 N2 C29 122.8(8) . . ?
C12 N2 Zn1 111.1(6) . . ?
C29 N2 Zn1 126.0(6) . . ?
C1 N1 C13 124.0(8) . . ?
C1 N1 Zn1 112.7(6) . . ?
C13 N1 Zn1 122.1(5) . . ?
N4 N3 C19 109.4(8) . . ?
N4 N3 Zn1 122.8(7) . . ?
C19 N3 Zn1 127.4(7) . . ?
N5 N4 N3 105.1(8) . . ?
C17 C18 C13 118.3(9) . . ?
C17 C18 C19 119.3(9) . . ?
C13 C18 C19 122.3(9) . . ?
C20 N5 N4 112.9(8) . . ?
C20 N5 C22 127.6(10) . . ?
N4 N5 C22 119.2(9) . . ?
C34 C29 C30 118.5(9) . . ?
C34 C29 N2 122.1(8) . . ?
C30 C29 N2 119.0(9) . . ?
C33 C34 C29 120.2(9) . . ?
C33 C34 C35 117.4(9) . . ?
C29 C34 C35 122.3(9) . . ?
N7 N8 C36 112.9(9) . . ?
N7 N8 C38 119.0(10) . . ?
C36 N8 C38 128.1(10) . . ?
C35 N6 N7 108.4(8) . . ?
C35 N6 Zn1 130.7(7) . . ?
N7 N6 Zn1 120.7(7) . . ?
N8 N7 N6 106.2(8) . . ?
C11 C7 C2 115.8(8) . . ?
C11 C7 C6 121.8(9) . . ?
C2 C7 C6 122.4(9) . . ?
C11 C10 C9 115.3(10) . . ?
C11 C10 H10 122.3 . . ?
C9 C10 H10 122.3 . . ?
C10 C11 C7 122.1(9) . . ?
C10 C11 C12 132.5(10) . . ?
C7 C11 C12 105.0(8) . . ?
C2 C3 C4 121.0(10) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C2 C7 119.6(9) . . ?
C3 C2 C1 135.2(9) . . ?
C7 C2 C1 105.0(9) . . ?
C8 C9 C10 123.2(10) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C16 C17 C18 120.1(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C9 C8 C6 121.4(10) . . ?
C9 C8 H8 119.3 . . ?
C6 C8 H8 119.3 . . ?
N3 C19 C20 107.0(9) . . ?
N3 C19 C18 123.3(9) . . ?
C20 C19 C18 129.7(10) . . ?
N2 C12 C1 117.4(8) . . ?
N2 C12 C11 135.8(9) . . ?
C1 C12 C11 106.8(8) . . ?
C5 C6 C8 127.8(10) . . ?
C5 C6 C7 116.0(9) . . ?
C8 C6 C7 116.1(10) . . ?
N8 C36 C35 104.3(10) . . ?
N8 C36 H36 127.8 . . ?
C35 C36 H36 127.8 . . ?
N5 C22 C23 109.1(8) . . ?
N5 C22 C21 106.6(11) . . ?
C23 C22 C21 109.3(12) . . ?
N5 C22 C21B 110.0(12) . . ?
C23 C22 C21B 103.5(13) . . ?
C21 C22 C21B 118.2(14) . . ?
C15 C14 C13 121.6(10) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
N1 C1 C2 135.1(9) . . ?
N1 C1 C12 117.7(8) . . ?
C2 C1 C12 107.1(8) . . ?
C14 C13 N1 123.0(8) . . ?
C14 C13 C18 119.2(9) . . ?
N1 C13 C18 117.8(9) . . ?
N6 C35 C36 108.2(9) . . ?
N6 C35 C34 124.9(9) . . ?
C36 C35 C34 126.9(10) . . ?
C17 C16 C15 121.7(10) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N5 C20 C19 105.5(9) . . ?
N5 C20 H20 127.2 . . ?
C19 C20 H20 127.2 . . ?
C31 C30 C29 120.4(10) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C3 C4 C5 119.3(11) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C30 C31 C32 120.7(10) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C37 C38 N8 112.5(10) . . ?
C37 C38 C39 114.5(11) . . ?
N8 C38 C39 109.6(9) . . ?
C37 C38 H38 106.6 . . ?
N8 C38 H38 106.6 . . ?
C39 C38 H38 106.6 . . ?
C6 C5 C4 121.7(9) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C32 C33 C34 119.9(11) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C14 C15 C16 119.0(10) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C31 C32 C33 120.2(11) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl6 C45 Cl5 111.4(15) . . ?
Cl6 C45 H45A 109.3 . . ?
Cl5 C45 H45A 109.3 . . ?
Cl6 C45 H45B 109.3 . . ?
Cl5 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C46 Cl7 C46B 53.5(14) . . ?
C46B Cl8 C46 47.4(11) . . ?
Cl7 C46 Cl8 110.9(16) . . ?
Cl7 C46 H46A 109.5 . . ?
Cl8 C46 H46A 109.5 . . ?
Cl7 C46 H46B 109.5 . . ?
Cl8 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
Cl7 C46B Cl8 111.7(15) . . ?
Cl7 C46B H46D 109.3 . . ?
Cl8 C46B H46D 109.3 . . ?
Cl7 C46B H46C 109.3 . . ?
Cl8 C46B H46C 109.3 . . ?
H46D C46B H46C 107.9 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21B H21D 109.5 . . ?
C22 C21B H21E 109.5 . . ?
C22 C21B H21F 109.5 . . ?
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
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 C38 1.548(14) . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C28 C23 1.3900 . ?
C28 C27 1.3900 . ?
C28 H28 0.9300 . ?
C23 C24 1.3900 . ?
C23 C22 1.496(12) . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
Zn1 N6 2.068(9) . ?
Zn1 N3 2.120(8) . ?
Zn1 N1 2.158(8) . ?
Zn1 N2 2.192(7) . ?
Zn1 Cl1 2.229(3) . ?
Zn2 Cl4 2.192(4) . ?
Zn2 Cl2 2.195(3) . ?
Zn2 Cl3 2.334(3) . ?
Zn2 Cl3 2.357(3) 2_655 ?
Cl3 Zn2 2.357(3) 2_655 ?
N2 C12 1.275(11) . ?
N2 C29 1.418(11) . ?
N1 C1 1.264(11) . ?
N1 C13 1.410(11) . ?
N3 N4 1.350(10) . ?
N3 C19 1.352(11) . ?
N4 N5 1.323(10) . ?
C18 C17 1.409(13) . ?
C18 C13 1.416(12) . ?
C18 C19 1.480(13) . ?
N5 C20 1.320(12) . ?
N5 C22 1.473(12) . ?
C29 C34 1.396(13) . ?
C29 C30 1.412(12) . ?
C34 C33 1.394(14) . ?
C34 C35 1.529(13) . ?
N8 N7 1.307(11) . ?
N8 C36 1.328(12) . ?
N8 C38 1.502(13) . ?
N6 C35 1.337(12) . ?
N6 N7 1.354(10) . ?
C7 C11 1.394(13) . ?
C7 C2 1.401(13) . ?
C7 C6 1.416(13) . ?
C10 C11 1.369(13) . ?
C10 C9 1.434(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.498(12) . ?
C3 C2 1.335(14) . ?
C3 C4 1.393(14) . ?
C3 H3 0.9300 . ?
C2 C1 1.487(13) . ?
C9 C8 1.358(14) . ?
C9 H9 0.9300 . ?
C17 C16 1.348(13) . ?
C17 H17 0.9300 . ?
C8 C6 1.392(13) . ?
C8 H8 0.9300 . ?
C19 C20 1.374(13) . ?
C12 C1 1.496(12) . ?
C6 C5 1.380(14) . ?
C36 C35 1.382(13) . ?
C36 H36 0.9300 . ?
C22 C21 1.51(2) . ?
C22 C21B 1.62(3) . ?
C14 C15 1.367(13) . ?
C14 C13 1.376(13) . ?
C14 H14 0.9300 . ?
C16 C15 1.384(14) . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C30 C31 1.371(14) . ?
C30 H30 0.9300 . ?
C4 C5 1.411(14) . ?
C4 H4 0.9300 . ?
C31 C32 1.375(15) . ?
C31 H31 0.9300 . ?
C38 C37 1.414(18) . ?
C38 H38 0.9800 . ?
C5 H5 0.9300 . ?
C33 C32 1.386(14) . ?
C33 H33 0.9300 . ?
C15 H15 0.9300 . ?
C32 H32 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Cl6 C45 1.73(2) . ?
Cl5 C45 1.76(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
Cl7 C46 1.61(3) . ?
Cl7 C46B 1.65(3) . ?
Cl8 C46B 1.80(3) . ?
Cl8 C46 1.85(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46B H46D 0.9700 . ?
C46B H46C 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21B 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 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
C44 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C41 178.6(10) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C38 C39 C44 C43 -178.7(9) . . . . ?
C27 C28 C23 C24 0.0 . . . . ?
C27 C28 C23 C22 -174.8(9) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C25 175.3(8) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
Cl4 Zn2 Cl3 Zn2 113.26(13) . . . 2_655 ?
Cl2 Zn2 Cl3 Zn2 -115.28(14) . . . 2_655 ?
Cl3 Zn2 Cl3 Zn2 0.0 2_655 . . 2_655 ?
N6 Zn1 N2 C12 139.7(7) . . . . ?
N3 Zn1 N2 C12 45.0(8) . . . . ?
N1 Zn1 N2 C12 -19.7(6) . . . . ?
Cl1 Zn1 N2 C12 -116.1(6) . . . . ?
N6 Zn1 N2 C29 -36.0(7) . . . . ?
N3 Zn1 N2 C29 -130.7(7) . . . . ?
N1 Zn1 N2 C29 164.6(8) . . . . ?
Cl1 Zn1 N2 C29 68.2(8) . . . . ?
N6 Zn1 N1 C1 -26.0(11) . . . . ?
N3 Zn1 N1 C1 -110.8(7) . . . . ?
N2 Zn1 N1 C1 18.7(7) . . . . ?
Cl1 Zn1 N1 C1 139.7(7) . . . . ?
N6 Zn1 N1 C13 141.8(7) . . . . ?
N3 Zn1 N1 C13 56.9(7) . . . . ?
N2 Zn1 N1 C13 -173.5(8) . . . . ?
Cl1 Zn1 N1 C13 -52.6(7) . . . . ?
N6 Zn1 N3 N4 0.2(6) . . . . ?
N1 Zn1 N3 N4 150.4(6) . . . . ?
N2 Zn1 N3 N4 86.7(6) . . . . ?
Cl1 Zn1 N3 N4 -110.3(6) . . . . ?
N6 Zn1 N3 C19 172.4(7) . . . . ?
N1 Zn1 N3 C19 -37.4(6) . . . . ?
N2 Zn1 N3 C19 -101.1(7) . . . . ?
Cl1 Zn1 N3 C19 61.9(7) . . . . ?
C19 N3 N4 N5 0.0(9) . . . . ?
Zn1 N3 N4 N5 173.4(5) . . . . ?
N3 N4 N5 C20 0.5(9) . . . . ?
N3 N4 N5 C22 174.6(7) . . . . ?
C12 N2 C29 C34 -145.2(10) . . . . ?
Zn1 N2 C29 C34 30.1(13) . . . . ?
C12 N2 C29 C30 42.1(13) . . . . ?
Zn1 N2 C29 C30 -142.7(7) . . . . ?
C30 C29 C34 C33 -2.7(15) . . . . ?
N2 C29 C34 C33 -175.5(9) . . . . ?
C30 C29 C34 C35 174.3(9) . . . . ?
N2 C29 C34 C35 1.4(15) . . . . ?
N3 Zn1 N6 C35 146.8(8) . . . . ?
N1 Zn1 N6 C35 67.3(11) . . . . ?
N2 Zn1 N6 C35 23.9(9) . . . . ?
Cl1 Zn1 N6 C35 -98.2(8) . . . . ?
N3 Zn1 N6 N7 -38.5(7) . . . . ?
N1 Zn1 N6 N7 -118.1(8) . . . . ?
N2 Zn1 N6 N7 -161.5(7) . . . . ?
Cl1 Zn1 N6 N7 76.5(7) . . . . ?
C36 N8 N7 N6 -1.0(11) . . . . ?
C38 N8 N7 N6 -178.9(8) . . . . ?
C35 N6 N7 N8 0.6(11) . . . . ?
Zn1 N6 N7 N8 -175.2(6) . . . . ?
C9 C10 C11 C7 2.2(14) . . . . ?
C9 C10 C11 C12 173.5(10) . . . . ?
C2 C7 C11 C10 176.3(9) . . . . ?
C6 C7 C11 C10 -2.5(15) . . . . ?
C2 C7 C11 C12 2.9(12) . . . . ?
C6 C7 C11 C12 -175.8(9) . . . . ?
C4 C3 C2 C7 0.9(16) . . . . ?
C4 C3 C2 C1 -173.2(11) . . . . ?
C11 C7 C2 C3 179.5(9) . . . . ?
C6 C7 C2 C3 -1.8(16) . . . . ?
C11 C7 C2 C1 -4.8(12) . . . . ?
C6 C7 C2 C1 173.9(9) . . . . ?
C11 C10 C9 C8 0.0(15) . . . . ?
C13 C18 C17 C16 -3.6(14) . . . . ?
C19 C18 C17 C16 179.8(9) . . . . ?
C10 C9 C8 C6 -2.1(17) . . . . ?
N4 N3 C19 C20 -0.4(9) . . . . ?
Zn1 N3 C19 C20 -173.4(6) . . . . ?
N4 N3 C19 C18 -178.0(7) . . . . ?
Zn1 N3 C19 C18 9.0(11) . . . . ?
C17 C18 C19 N3 -160.5(8) . . . . ?
C13 C18 C19 N3 23.1(13) . . . . ?
C17 C18 C19 C20 22.5(14) . . . . ?
C13 C18 C19 C20 -153.9(9) . . . . ?
C29 N2 C12 C1 -165.6(8) . . . . ?
Zn1 N2 C12 C1 18.5(10) . . . . ?
C29 N2 C12 C11 18.0(17) . . . . ?
Zn1 N2 C12 C11 -157.9(9) . . . . ?
C10 C11 C12 N2 4.6(19) . . . . ?
C7 C11 C12 N2 177.0(11) . . . . ?
C10 C11 C12 C1 -172.1(10) . . . . ?
C7 C11 C12 C1 0.3(10) . . . . ?
C9 C8 C6 C5 -178.4(11) . . . . ?
C9 C8 C6 C7 1.8(15) . . . . ?
C11 C7 C6 C5 -179.4(9) . . . . ?
C2 C7 C6 C5 1.9(15) . . . . ?
C11 C7 C6 C8 0.4(15) . . . . ?
C2 C7 C6 C8 -178.3(9) . . . . ?
N7 N8 C36 C35 1.0(11) . . . . ?
C38 N8 C36 C35 178.7(10) . . . . ?
C20 N5 C22 C23 82.9(12) . . . . ?
N4 N5 C22 C23 -90.2(11) . . . . ?
C20 N5 C22 C21 -34.9(15) . . . . ?
N4 N5 C22 C21 151.9(11) . . . . ?
C20 N5 C22 C21B -164.2(13) . . . . ?
N4 N5 C22 C21B 22.7(15) . . . . ?
C24 C23 C22 N5 -92.3(10) . . . . ?
C28 C23 C22 N5 82.7(12) . . . . ?
C24 C23 C22 C21 23.9(12) . . . . ?
C28 C23 C22 C21 -161.1(10) . . . . ?
C24 C23 C22 C21B 150.6(11) . . . . ?
C28 C23 C22 C21B -34.3(13) . . . . ?
C13 N1 C1 C2 -5.7(17) . . . . ?
Zn1 N1 C1 C2 161.8(9) . . . . ?
C13 N1 C1 C12 176.9(8) . . . . ?
Zn1 N1 C1 C12 -15.6(11) . . . . ?
C3 C2 C1 N1 2(2) . . . . ?
C7 C2 C1 N1 -173.0(11) . . . . ?
C3 C2 C1 C12 179.3(12) . . . . ?
C7 C2 C1 C12 4.6(10) . . . . ?
N2 C12 C1 N1 -2.4(13) . . . . ?
C11 C12 C1 N1 175.0(8) . . . . ?
N2 C12 C1 C2 179.6(8) . . . . ?
C11 C12 C1 C2 -3.1(10) . . . . ?
C15 C14 C13 N1 -179.4(9) . . . . ?
C15 C14 C13 C18 -1.5(14) . . . . ?
C1 N1 C13 C14 -63.2(13) . . . . ?
Zn1 N1 C13 C14 130.4(8) . . . . ?
C1 N1 C13 C18 118.8(10) . . . . ?
Zn1 N1 C13 C18 -47.6(10) . . . . ?
C17 C18 C13 C14 3.2(13) . . . . ?
C19 C18 C13 C14 179.6(8) . . . . ?
C17 C18 C13 N1 -178.8(8) . . . . ?
C19 C18 C13 N1 -2.3(12) . . . . ?
N7 N6 C35 C36 0.1(11) . . . . ?
Zn1 N6 C35 C36 175.2(7) . . . . ?
N7 N6 C35 C34 179.4(8) . . . . ?
Zn1 N6 C35 C34 -5.4(14) . . . . ?
N8 C36 C35 N6 -0.6(11) . . . . ?
N8 C36 C35 C34 180.0(9) . . . . ?
C33 C34 C35 N6 161.5(10) . . . . ?
C29 C34 C35 N6 -15.4(15) . . . . ?
C33 C34 C35 C36 -19.2(15) . . . . ?
C29 C34 C35 C36 163.8(10) . . . . ?
C18 C17 C16 C15 2.4(15) . . . . ?
N4 N5 C20 C19 -0.8(10) . . . . ?
C22 N5 C20 C19 -174.3(8) . . . . ?
N3 C19 C20 N5 0.7(10) . . . . ?
C18 C19 C20 N5 178.1(8) . . . . ?
C34 C29 C30 C31 2.7(15) . . . . ?
N2 C29 C30 C31 175.8(9) . . . . ?
C2 C3 C4 C5 -0.3(17) . . . . ?
C29 C30 C31 C32 -0.7(17) . . . . ?
N7 N8 C38 C37 -141.0(13) . . . . ?
C36 N8 C38 C37 41.4(18) . . . . ?
N7 N8 C38 C39 90.3(12) . . . . ?
C36 N8 C38 C39 -87.3(13) . . . . ?
C40 C39 C38 C37 -122.1(11) . . . . ?
C44 C39 C38 C37 56.5(14) . . . . ?
C40 C39 C38 N8 5.4(14) . . . . ?
C44 C39 C38 N8 -175.9(8) . . . . ?
C8 C6 C5 C4 179.0(11) . . . . ?
C7 C6 C5 C4 -1.3(16) . . . . ?
C3 C4 C5 C6 0.5(17) . . . . ?
C29 C34 C33 C32 0.6(16) . . . . ?
C35 C34 C33 C32 -176.5(9) . . . . ?
C13 C14 C15 C16 0.1(15) . . . . ?
C17 C16 C15 C14 -0.6(16) . . . . ?
C30 C31 C32 C33 -1.5(18) . . . . ?
C34 C33 C32 C31 1.5(17) . . . . ?
C46B Cl7 C46 Cl8 46.2(16) . . . . ?
C46B Cl8 C46 Cl7 -46.1(17) . . . . ?
C46 Cl7 C46B Cl8 -48.1(19) . . . . ?
C46 Cl8 C46B Cl7 45.2(17) . . . . ?
