#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015483.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_7015483
loop_
_publ_author_name
'Gresser, Roland'
'Hoyer, Alexander'
'Hummert, Markus'
'Hartmann, Horst'
'Leo, Karl'
'Riede, Moritz'
_publ_section_title
;
 Homoleptic Co(II), Ni(II), Cu(II), Zn(II) and Hg(II) complexes of
 bis-(phenyl)-diisoindol-aza-methene.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3476
_journal_page_last               3483
_journal_paper_doi               10.1039/c0dt01655a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C62.5 H42 Cl2 N6 Zn'
_chemical_formula_weight         1013.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                72.130(5)
_cell_angle_beta                 68.380(5)
_cell_angle_gamma                68.570(5)
_cell_formula_units_Z            2
_cell_length_a                   13.239(5)
_cell_length_b                   13.699(5)
_cell_length_c                   16.251(5)
_cell_measurement_reflns_used    513
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      4.25
_cell_volume                     2499.5(15)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90345
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS V2.10 (Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
Platon SQUEEZE proceedure was applied to a highly disordered molecule
of dichloromethane. Although the atoms do not appear in the tables for atomic
coordinates and equivalent isotropic/unisotropic displacement
parameters they are considered in SFAC in order to get the correct
values for MW and density.
;
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0721P)²+2.9782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                9347
_reflns_number_total             11995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01655a.txt
_cod_data_source_block           Zn-Complex
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62.50 H42 Cl2 N6 Zn'
_cod_database_code               7015483
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
C1 C 0.0462(2) 0.5044(2) 0.22486(19) 0.0270(6) Uani 1 1 d . . .
C2 C -0.0489(2) 0.4609(2) 0.2688(2) 0.0295(6) Uani 1 1 d . . .
C3 C -0.1392(3) 0.4647(3) 0.2406(2) 0.0383(7) Uani 1 1 d . . .
H3 H -0.1434 0.4987 0.1810 0.046 Uiso 1 1 calc R . .
C4 C -0.2210(3) 0.4181(3) 0.3015(3) 0.0432(8) Uani 1 1 d . . .
H4 H -0.2826 0.4202 0.2836 0.052 Uiso 1 1 calc R . .
C5 C -0.2155(3) 0.3675(3) 0.3897(3) 0.0431(8) Uani 1 1 d . . .
H5 H -0.2744 0.3377 0.4308 0.052 Uiso 1 1 calc R . .
C6 C -0.1256(3) 0.3601(3) 0.4178(2) 0.0357(7) Uani 1 1 d . . .
H6 H -0.1215 0.3249 0.4773 0.043 Uiso 1 1 calc R . .
C7 C -0.0415(2) 0.4059(2) 0.3563(2) 0.0298(6) Uani 1 1 d . . .
C8 C 0.0593(2) 0.4179(2) 0.36315(19) 0.0260(5) Uani 1 1 d . . .
C9 C 0.1074(2) 0.3723(2) 0.43970(18) 0.0270(5) Uani 1 1 d . . .
C10 C 0.1532(2) 0.4301(2) 0.4664(2) 0.0319(6) Uani 1 1 d . . .
H10 H 0.1500 0.5023 0.4368 0.038 Uiso 1 1 calc R . .
C11 C 0.2037(3) 0.3830(3) 0.5362(2) 0.0388(7) Uani 1 1 d . . .
H11 H 0.2342 0.4233 0.5541 0.047 Uiso 1 1 calc R . .
C12 C 0.2095(3) 0.2788(3) 0.5791(2) 0.0441(8) Uani 1 1 d . . .
H12 H 0.2453 0.2465 0.6259 0.053 Uiso 1 1 calc R . .
C13 C 0.1629(3) 0.2205(3) 0.5540(2) 0.0427(8) Uani 1 1 d . . .
H13 H 0.1659 0.1486 0.5844 0.051 Uiso 1 1 calc R . .
C14 C 0.1117(3) 0.2665(2) 0.4848(2) 0.0338(6) Uani 1 1 d . . .
H14 H 0.0798 0.2261 0.4682 0.041 Uiso 1 1 calc R . .
C15 C 0.1584(2) 0.5944(2) 0.09533(19) 0.0276(6) Uani 1 1 d . . .
C16 C 0.1715(2) 0.6658(2) 0.00841(19) 0.0307(6) Uani 1 1 d . . .
C17 C 0.1065(3) 0.7069(3) -0.0527(2) 0.0407(7) Uani 1 1 d . . .
H17 H 0.0379 0.6898 -0.0392 0.049 Uiso 1 1 calc R . .
C18 C 0.1451(3) 0.7724(3) -0.1325(2) 0.0499(9) Uani 1 1 d . . .
H18 H 0.1021 0.8004 -0.1745 0.060 Uiso 1 1 calc R . .
C19 C 0.2460(3) 0.7997(3) -0.1547(2) 0.0471(8) Uani 1 1 d . . .
H19 H 0.2692 0.8464 -0.2103 0.057 Uiso 1 1 calc R . .
C20 C 0.3118(3) 0.7584(3) -0.0952(2) 0.0384(7) Uani 1 1 d . . .
H20 H 0.3809 0.7749 -0.1099 0.046 Uiso 1 1 calc R . .
C21 C 0.2736(2) 0.6919(2) -0.01331(19) 0.0299(6) Uani 1 1 d . . .
C22 C 0.3223(2) 0.6313(2) 0.05980(18) 0.0261(5) Uani 1 1 d . . .
C23 C 0.4304(2) 0.6262(2) 0.06872(19) 0.0288(6) Uani 1 1 d . . .
C24 C 0.5014(2) 0.5289(2) 0.10143(19) 0.0305(6) Uani 1 1 d . . .
H24 H 0.4818 0.4646 0.1144 0.037 Uiso 1 1 calc R . .
C25 C 0.6005(3) 0.5257(3) 0.1151(2) 0.0385(7) Uani 1 1 d . . .
H25 H 0.6480 0.4595 0.1379 0.046 Uiso 1 1 calc R . .
C26 C 0.6294(3) 0.6195(3) 0.0954(3) 0.0472(8) Uani 1 1 d . . .
H26 H 0.6964 0.6177 0.1054 0.057 Uiso 1 1 calc R . .
C27 C 0.5608(3) 0.7167(3) 0.0609(3) 0.0472(8) Uani 1 1 d . . .
H27 H 0.5819 0.7805 0.0466 0.057 Uiso 1 1 calc R . .
C28 C 0.4622(3) 0.7201(3) 0.0475(2) 0.0355(6) Uani 1 1 d . . .
H28 H 0.4158 0.7864 0.0238 0.043 Uiso 1 1 calc R . .
C29 C 0.4464(2) 0.3478(2) 0.32545(18) 0.0240(5) Uani 1 1 d . . .
C30 C 0.5035(2) 0.2356(2) 0.34963(18) 0.0265(5) Uani 1 1 d . . .
C31 C 0.5876(2) 0.1813(2) 0.3933(2) 0.0327(6) Uani 1 1 d . . .
H31 H 0.6194 0.2193 0.4125 0.039 Uiso 1 1 calc R . .
C32 C 0.6233(3) 0.0713(3) 0.4079(2) 0.0403(7) Uani 1 1 d . . .
H32 H 0.6788 0.0333 0.4393 0.048 Uiso 1 1 calc R . .
C33 C 0.5797(3) 0.0139(3) 0.3775(2) 0.0427(8) Uani 1 1 d . . .
H33 H 0.6069 -0.0620 0.3878 0.051 Uiso 1 1 calc R . .
C34 C 0.4976(3) 0.0664(2) 0.3329(2) 0.0369(7) Uani 1 1 d . . .
H34 H 0.4692 0.0278 0.3112 0.044 Uiso 1 1 calc R . .
C35 C 0.4576(2) 0.1784(2) 0.32071(19) 0.0281(6) Uani 1 1 d . . .
C36 C 0.3748(2) 0.2582(2) 0.27761(18) 0.0257(5) Uani 1 1 d . . .
C37 C 0.3012(2) 0.2383(2) 0.2392(2) 0.0291(6) Uani 1 1 d . . .
C38 C 0.2780(3) 0.3027(2) 0.1597(2) 0.0338(6) Uani 1 1 d . . .
H38 H 0.3135 0.3579 0.1275 0.041 Uiso 1 1 calc R . .
C39 C 0.2028(3) 0.2865(3) 0.1270(3) 0.0458(8) Uani 1 1 d . . .
H39 H 0.1862 0.3315 0.0733 0.055 Uiso 1 1 calc R . .
C40 C 0.1526(3) 0.2054(3) 0.1725(3) 0.0516(9) Uani 1 1 d . . .
H40 H 0.1016 0.1945 0.1499 0.062 Uiso 1 1 calc R . .
C41 C 0.1761(3) 0.1399(3) 0.2507(3) 0.0498(9) Uani 1 1 d . . .
H41 H 0.1412 0.0840 0.2816 0.060 Uiso 1 1 calc R . .
C42 C 0.2505(3) 0.1551(3) 0.2847(2) 0.0376(7) Uani 1 1 d . . .
H42 H 0.2668 0.1095 0.3383 0.045 Uiso 1 1 calc R . .
C43 C 0.4063(2) 0.5277(2) 0.33541(18) 0.0246(5) Uani 1 1 d . . .
C44 C 0.4310(2) 0.6079(2) 0.35902(18) 0.0255(5) Uani 1 1 d . . .
C45 C 0.5079(2) 0.6007(2) 0.4031(2) 0.0299(6) Uani 1 1 d . . .
H45 H 0.5596 0.5341 0.4198 0.036 Uiso 1 1 calc R . .
C46 C 0.5059(3) 0.6930(3) 0.4212(2) 0.0344(6) Uani 1 1 d . . .
H46 H 0.5567 0.6895 0.4515 0.041 Uiso 1 1 calc R . .
C47 C 0.4313(3) 0.7923(3) 0.3962(2) 0.0355(7) Uani 1 1 d . . .
H47 H 0.4316 0.8543 0.4107 0.043 Uiso 1 1 calc R . .
C48 C 0.3567(3) 0.8010(2) 0.3505(2) 0.0321(6) Uani 1 1 d . . .
H48 H 0.3072 0.8683 0.3322 0.039 Uiso 1 1 calc R . .
C49 C 0.3570(2) 0.7075(2) 0.33227(19) 0.0263(5) Uani 1 1 d . . .
C50 C 0.2886(2) 0.6854(2) 0.29223(18) 0.0256(5) Uani 1 1 d . . .
C51 C 0.2004(2) 0.7640(2) 0.25275(19) 0.0277(6) Uani 1 1 d . . .
C52 C 0.0988(3) 0.7433(3) 0.2657(2) 0.0358(7) Uani 1 1 d . . .
H52 H 0.0856 0.6775 0.3018 0.043 Uiso 1 1 calc R . .
C53 C 0.0172(3) 0.8183(3) 0.2261(3) 0.0468(8) Uani 1 1 d . . .
H53 H -0.0509 0.8033 0.2346 0.056 Uiso 1 1 calc R . .
C54 C 0.0353(3) 0.9151(3) 0.1743(3) 0.0535(10) Uani 1 1 d . . .
H54 H -0.0205 0.9662 0.1472 0.064 Uiso 1 1 calc R . .
C55 C 0.1332(3) 0.9374(3) 0.1621(2) 0.0472(8) Uani 1 1 d . . .
H55 H 0.1446 1.0043 0.1271 0.057 Uiso 1 1 calc R . .
C56 C 0.2162(3) 0.8626(2) 0.2008(2) 0.0365(7) Uani 1 1 d . . .
H56 H 0.2840 0.8786 0.1918 0.044 Uiso 1 1 calc R . .
C57 C 0.6263(3) 0.9320(3) 0.1239(2) 0.0482(8) Uani 1 1 d . . .
C58 C 0.6299(4) 0.8362(3) 0.1834(3) 0.0554(9) Uani 1 1 d . . .
H58 H 0.5618 0.8205 0.2229 0.066 Uiso 1 1 calc R . .
C59 C 0.7331(4) 0.7628(3) 0.1857(3) 0.0612(11) Uani 1 1 d . . .
H59 H 0.7364 0.6959 0.2267 0.073 Uiso 1 1 calc R . .
C60 C 0.8320(4) 0.7862(4) 0.1282(3) 0.0666(12) Uani 1 1 d . . .
H60 H 0.9032 0.7348 0.1286 0.080 Uiso 1 1 calc R . .
C61 C 0.8269(4) 0.8835(4) 0.0707(4) 0.0742(13) Uani 1 1 d . . .
H61 H 0.8952 0.8998 0.0322 0.089 Uiso 1 1 calc R . .
C62 C 0.7236(4) 0.9586(4) 0.0678(3) 0.0638(11) Uani 1 1 d . . .
H62 H 0.7201 1.0265 0.0284 0.077 Uiso 1 1 calc R . .
N1 N 0.10877(19) 0.47684(18) 0.28676(15) 0.0255(5) Uani 1 1 d . . .
N2 N 0.0689(2) 0.55916(19) 0.14080(16) 0.0294(5) Uani 1 1 d . . .
N3 N 0.25427(19) 0.57485(18) 0.12271(16) 0.0262(5) Uani 1 1 d . . .
N4 N 0.37007(19) 0.35634(18) 0.28004(15) 0.0250(5) Uani 1 1 d . . .
N5 N 0.46108(19) 0.42481(18) 0.34818(15) 0.0252(5) Uani 1 1 d . . .
N6 N 0.31611(18) 0.57962(18) 0.29663(15) 0.0248(5) Uani 1 1 d . . .
Cl1 Cl 0.49519(10) 1.02325(12) 0.11879(9) 0.0831(4) Uani 1 1 d . . .
Zn1 Zn 0.26260(2) 0.49750(2) 0.24669(2) 0.02381(10) 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
N2 C1 N1 127.6(2) . . ?
N2 C1 C2 124.6(2) . . ?
N1 C1 C2 107.8(2) . . ?
C3 C2 C7 119.9(3) . . ?
C3 C2 C1 132.7(3) . . ?
C7 C2 C1 107.3(2) . . ?
C4 C3 C2 118.4(3) . . ?
C3 C4 C5 121.3(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 118.0(3) . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 C8 133.0(3) . . ?
C2 C7 C8 105.7(2) . . ?
N1 C8 C7 110.6(2) . . ?
N1 C8 C9 121.8(2) . . ?
C7 C8 C9 127.5(3) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C8 121.7(3) . . ?
C14 C9 C8 119.4(3) . . ?
C9 C10 C11 120.5(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C13 119.7(3) . . ?
C12 C13 C14 120.6(3) . . ?
C13 C14 C9 119.8(3) . . ?
N2 C15 N3 127.6(2) . . ?
N2 C15 C16 124.6(2) . . ?
N3 C15 C16 107.7(2) . . ?
C17 C16 C21 120.1(3) . . ?
C17 C16 C15 132.7(3) . . ?
C21 C16 C15 107.1(2) . . ?
C18 C17 C16 117.9(3) . . ?
C17 C18 C19 122.6(3) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C21 118.3(3) . . ?
C20 C21 C16 121.1(3) . . ?
C20 C21 C22 132.9(3) . . ?
C16 C21 C22 105.8(2) . . ?
N3 C22 C21 110.4(2) . . ?
N3 C22 C23 121.7(2) . . ?
C21 C22 C23 127.9(3) . . ?
C24 C23 C28 119.0(3) . . ?
C24 C23 C22 120.9(3) . . ?
C28 C23 C22 120.1(3) . . ?
C25 C24 C23 120.6(3) . . ?
C26 C25 C24 119.6(3) . . ?
C25 C26 C27 120.4(3) . . ?
C28 C27 C26 120.1(3) . . ?
C27 C28 C23 120.3(3) . . ?
N5 C29 N4 128.1(2) . . ?
N5 C29 C30 124.0(2) . . ?
N4 C29 C30 107.8(2) . . ?
C31 C30 C35 120.4(3) . . ?
C31 C30 C29 132.7(3) . . ?
C35 C30 C29 106.9(2) . . ?
C32 C31 C30 118.4(3) . . ?
C31 C32 C33 121.5(3) . . ?
C34 C33 C32 120.9(3) . . ?
C33 C34 C35 117.9(3) . . ?
C34 C35 C30 120.8(3) . . ?
C34 C35 C36 133.0(3) . . ?
C30 C35 C36 106.1(2) . . ?
N4 C36 C35 110.3(2) . . ?
N4 C36 C37 122.8(2) . . ?
C35 C36 C37 126.9(2) . . ?
C38 C37 C42 119.2(3) . . ?
C38 C37 C36 121.1(3) . . ?
C42 C37 C36 119.6(3) . . ?
C37 C38 C39 120.3(3) . . ?
C40 C39 C38 120.1(3) . . ?
C39 C40 C41 120.3(3) . . ?
C40 C41 C42 120.5(3) . . ?
C41 C42 C37 119.6(3) . . ?
N5 C43 N6 127.7(2) . . ?
N5 C43 C44 124.6(2) . . ?
N6 C43 C44 107.7(2) . . ?
C45 C44 C49 120.6(3) . . ?
C45 C44 C43 132.0(3) . . ?
C49 C44 C43 107.4(2) . . ?
C46 C45 C44 117.8(3) . . ?
C45 C46 C47 122.0(3) . . ?
C48 C47 C46 120.7(3) . . ?
C47 C48 C49 117.9(3) . . ?
C48 C49 C44 120.8(2) . . ?
C48 C49 C50 133.1(3) . . ?
C44 C49 C50 106.0(2) . . ?
N6 C50 C49 110.2(2) . . ?
N6 C50 C51 123.2(2) . . ?
C49 C50 C51 126.5(2) . . ?
C56 C51 C52 118.4(3) . . ?
C56 C51 C50 120.1(3) . . ?
C52 C51 C50 121.5(3) . . ?
C53 C52 C51 120.5(3) . . ?
C54 C53 C52 120.0(3) . . ?
C55 C54 C53 120.3(3) . . ?
C54 C55 C56 120.3(3) . . ?
C55 C56 C51 120.4(3) . . ?
C58 C57 C62 121.7(4) . . ?
C58 C57 Cl1 119.3(3) . . ?
C62 C57 Cl1 119.0(3) . . ?
C57 C58 C59 119.4(4) . . ?
C58 C59 C60 120.0(4) . . ?
C61 C60 C59 119.8(4) . . ?
C60 C61 C62 120.9(5) . . ?
C57 C62 C61 118.1(4) . . ?
C8 N1 C1 108.5(2) . . ?
C8 N1 Zn1 129.00(17) . . ?
C1 N1 Zn1 120.93(18) . . ?
C15 N2 C1 127.1(2) . . ?
C22 N3 C15 108.9(2) . . ?
C22 N3 Zn1 128.45(18) . . ?
C15 N3 Zn1 121.66(18) . . ?
C36 N4 C29 108.8(2) . . ?
C36 N4 Zn1 130.19(18) . . ?
C29 N4 Zn1 120.34(18) . . ?
C29 N5 C43 128.0(2) . . ?
C50 N6 C43 108.6(2) . . ?
C50 N6 Zn1 130.58(18) . . ?
C43 N6 Zn1 120.42(18) . . ?
N3 Zn1 N4 126.78(9) . . ?
N3 Zn1 N1 94.22(9) . . ?
N4 Zn1 N1 107.63(9) . . ?
N3 Zn1 N6 108.82(10) . . ?
N4 Zn1 N6 95.34(9) . . ?
N1 Zn1 N6 127.50(9) . . ?
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
C1 N2 1.324(4) . ?
C1 N1 1.411(3) . ?
C1 C2 1.441(4) . ?
C2 C3 1.408(4) . ?
C2 C7 1.412(4) . ?
C3 C4 1.375(5) . ?
C4 C5 1.403(5) . ?
C5 C6 1.386(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.449(4) . ?
C8 N1 1.340(4) . ?
C8 C9 1.470(4) . ?
C9 C10 1.392(4) . ?
C9 C14 1.401(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.371(5) . ?
C12 C13 1.389(5) . ?
C13 C14 1.390(4) . ?
C15 N2 1.319(4) . ?
C15 N3 1.405(3) . ?
C15 C16 1.442(4) . ?
C16 C17 1.406(4) . ?
C16 C21 1.415(4) . ?
C17 C18 1.371(5) . ?
C18 C19 1.409(5) . ?
C19 C20 1.392(4) . ?
C20 C21 1.398(4) . ?
C21 C22 1.444(4) . ?
C22 N3 1.341(4) . ?
C22 C23 1.467(4) . ?
C23 C24 1.400(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.385(5) . ?
C26 C27 1.394(5) . ?
C27 C28 1.383(4) . ?
C29 N5 1.315(3) . ?
C29 N4 1.410(3) . ?
C29 C30 1.445(4) . ?
C30 C31 1.397(4) . ?
C30 C35 1.410(4) . ?
C31 C32 1.375(4) . ?
C32 C33 1.406(5) . ?
C33 C34 1.383(4) . ?
C34 C35 1.404(4) . ?
C35 C36 1.451(4) . ?
C36 N4 1.335(4) . ?
C36 C37 1.470(4) . ?
C37 C38 1.392(4) . ?
C37 C42 1.405(4) . ?
C38 C39 1.395(4) . ?
C39 C40 1.376(5) . ?
C40 C41 1.381(6) . ?
C41 C42 1.393(4) . ?
C43 N5 1.319(4) . ?
C43 N6 1.410(3) . ?
C43 C44 1.440(4) . ?
C44 C45 1.408(4) . ?
C44 C49 1.408(4) . ?
C45 C46 1.373(4) . ?
C46 C47 1.402(4) . ?
C47 C48 1.394(4) . ?
C48 C49 1.398(4) . ?
C49 C50 1.446(3) . ?
C50 N6 1.344(4) . ?
C50 C51 1.464(4) . ?
C51 C56 1.399(4) . ?
C51 C52 1.403(4) . ?
C52 C53 1.389(4) . ?
C53 C54 1.386(6) . ?
C54 C55 1.370(6) . ?
C55 C56 1.394(4) . ?
C57 C58 1.368(6) . ?
C57 C62 1.377(6) . ?
C57 Cl1 1.743(4) . ?
C58 C59 1.374(6) . ?
C59 C60 1.382(7) . ?
C60 C61 1.368(7) . ?
C61 C62 1.386(6) . ?
N1 Zn1 1.996(2) . ?
N3 Zn1 1.991(2) . ?
N4 Zn1 1.993(2) . ?
N6 Zn1 1.998(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 174 33 ' '
2 0.000 0.500 0.000 26 2 ' '
